Daily Papers

D-peptide binders targeting L-proteins have promising therapeutic potential. Despite rapid advances in machine learning-based target-conditioned peptide design, generating D-peptide binders remains largely unexplored. In this work, we show that by injecting axial features to E(3)-equivariant (polar) vector features, it is feasible to achieve cross-chirality generalization from homo-chiral (L--L) training data to hetero-chiral (D--L) design tasks. By implementing this method within a latent diffusion model, we achieved D-peptide binder design that not only outperforms existing tools in in silico benchmarks, but also demonstrates efficacy in wet-lab validation. To our knowledge, our approach represents the first wet-lab validated generative AI for the de novo design of D-peptide binders, offering new perspectives on handling chirality in protein design. Codes are available at https://github.com/YZY010418/PepMirror

Obtaining the desired effect of drugs is highly dependent on their molecular geometries. Thus, the current prevailing paradigm focuses on 3D point-cloud atom representations, utilizing graph neural network (GNN) parametrizations, with rotational symmetries baked in via E(3) invariant layers. We prove that such models must necessarily disregard chirality, a geometric property of the molecules that cannot be superimposed on their mirror image by rotation and translation. Chirality plays a key role in determining drug safety and potency. To address this glaring issue, we introduce a novel field-based representation, proposing reference rotations that replace rotational symmetry constraints. The proposed model captures all molecular geometries including chirality, while still achieving highly competitive performance with E(3)-based methods across standard benchmarking metrics.

Many machine learning algorithms are trained and evaluated by splitting data from a single source into training and test sets. While such focus on in-distribution learning scenarios has led to interesting advancement, it has not been able to tell if models are relying on dataset biases as shortcuts for successful prediction (e.g., using snow cues for recognising snowmobiles), resulting in biased models that fail to generalise when the bias shifts to a different class. The cross-bias generalisation problem has been addressed by de-biasing training data through augmentation or re-sampling, which are often prohibitive due to the data collection cost (e.g., collecting images of a snowmobile on a desert) and the difficulty of quantifying or expressing biases in the first place. In this work, we propose a novel framework to train a de-biased representation by encouraging it to be different from a set of representations that are biased by design. This tactic is feasible in many scenarios where it is much easier to define a set of biased representations than to define and quantify bias. We demonstrate the efficacy of our method across a variety of synthetic and real-world biases; our experiments show that the method discourages models from taking bias shortcuts, resulting in improved generalisation. Source code is available at https://github.com/clovaai/rebias.

Large language models (LLMs) have been reported to linearly encode truthfulness, yet recent work questions this finding's generality. We reconcile these views with the truthfulness spectrum hypothesis: the representational space contains directions ranging from broadly domain-general to narrowly domain-specific. To test this hypothesis, we systematically evaluate probe generalization across five truth types (definitional, empirical, logical, fictional, and ethical), sycophantic and expectation-inverted lying, and existing honesty benchmarks. Linear probes generalize well across most domains but fail on sycophantic and expectation-inverted lying. Yet training on all domains jointly recovers strong performance, confirming that domain-general directions exist despite poor pairwise transfer. The geometry of probe directions explains these patterns: Mahalanobis cosine similarity between probes near-perfectly predicts cross-domain generalization (R^2=0.98). Concept-erasure methods further isolate truth directions that are (1) domain-general, (2) domain-specific, or (3) shared only across particular domain subsets. Causal interventions reveal that domain-specific directions steer more effectively than domain-general ones. Finally, post-training reshapes truth geometry, pushing sycophantic lying further from other truth types, suggesting a representational basis for chat models' sycophantic tendencies. Together, our results support the truthfulness spectrum hypothesis: truth directions of varying generality coexist in representational space, with post-training reshaping their geometry. Code for all experiments is provided in https://github.com/zfying/truth_spec.

A prevailing narrative in LLM post-training holds that supervised finetuning (SFT) memorizes while reinforcement learning (RL) generalizes. We revisit this claim for reasoning SFT with long chain-of-thought (CoT) supervision and find that cross-domain generalization is not absent but conditional, jointly shaped by optimization dynamics, training data, and base-model capability. Some reported failures are under-optimization artifacts: cross-domain performance first degrades before recovering and improving with extended training (a dip-and-recovery pattern), so shorttraining checkpoints can underestimate generalization. Data quality and structure both matter: low-quality solutions broadly hurt generalization,while verified long-CoT traces yield consistent cross-domain gains. Model capability is essential: stronger models internalize transferable procedural patterns (e.g., backtracking) even from a toy arithmetic game, while weaker ones imitate surface verbosity. This generalization is asymmetric, however: reasoning improves while safety degrades, reframing the question from whether reasoning SFT generalizes to under what conditions and at what cost.

Optimization analyses for cross-entropy training rely on local Taylor models of the loss to predict whether a proposed step will decrease the objective. These surrogates are reliable only inside the Taylor convergence radius of the true loss along the update direction. That radius is set not by real-line curvature alone but by the nearest complex singularity. For cross-entropy, the softmax partition function F=sum_j exp(z_j) has complex zeros -- ``ghosts of softmax'' -- that induce logarithmic singularities in the loss and cap this radius. To make this geometry usable, we derive closed-form expressions under logit linearization along the proposed update direction. In the binary case, the exact radius is ρ^*=δ^2+ π^2/Δ_a. In the multiclass case, we obtain the lower bound ρ_a=π/Δ_a, where Δ_a=max_k a_k-min_k a_k is the spread of directional logit derivatives a_k=nabla z_kcdot v. This bound costs one Jacobian-vector product and reveals what makes a step fragile: samples that are both near a decision flip and highly sensitive to the proposed direction tighten the radius. The normalized step size r=τ/ρ_a separates safe from dangerous updates. Across six tested architectures and multiple step directions, no model fails for r<1, yet collapse appears once rge 1. Temperature scaling confirms the mechanism: normalizing by ρ_a shrinks the onset-threshold spread from standard deviation 0.992 to 0.164. A controller that enforces τleρ_a survives learning-rate spikes up to 10{,} 000times in our tests, where gradient clipping still collapses. Together, these results identify a geometric constraint on cross-entropy optimization that operates through Taylor convergence rather than Hessian curvature.

Recent advances in deep learning for physics have focused on discovering shared representations of target systems by incorporating physics priors or inductive biases into neural networks. While effective, these methods are limited to the system domain, where the type of system remains consistent and thus cannot ensure the adaptation to new, or unseen physical systems governed by different laws. For instance, a neural network trained on a mass-spring system cannot guarantee accurate predictions for the behavior of a two-body system or any other system with different physical laws. In this work, we take a significant leap forward by targeting cross domain generalization within the field of Hamiltonian dynamics. We model our system with a graph neural network and employ a meta learning algorithm to enable the model to gain experience over a distribution of tasks and make it adapt to new physics. Our approach aims to learn a unified Hamiltonian representation that is generalizable across multiple system domains, thereby overcoming the limitations of system-specific models. Our results demonstrate that the meta-trained model not only adapts effectively to new systems but also captures a generalized Hamiltonian representation that is consistent across different physical domains. Overall, through the use of meta learning, we offer a framework that achieves cross domain generalization, providing a step towards a unified model for understanding a wide array of dynamical systems via deep learning.

Group equivariant neural networks are used as building blocks of group invariant neural networks, which have been shown to improve generalisation performance and data efficiency through principled parameter sharing. Such works have mostly focused on group equivariant convolutions, building on the result that group equivariant linear maps are necessarily convolutions. In this work, we extend the scope of the literature to self-attention, that is emerging as a prominent building block of deep learning models. We propose the LieTransformer, an architecture composed of LieSelfAttention layers that are equivariant to arbitrary Lie groups and their discrete subgroups. We demonstrate the generality of our approach by showing experimental results that are competitive to baseline methods on a wide range of tasks: shape counting on point clouds, molecular property regression and modelling particle trajectories under Hamiltonian dynamics.

Domain generalization is the task of learning models that generalize to unseen target domains. We propose a simple yet effective method for domain generalization, named cross-domain ensemble distillation (XDED), that learns domain-invariant features while encouraging the model to converge to flat minima, which recently turned out to be a sufficient condition for domain generalization. To this end, our method generates an ensemble of the output logits from training data with the same label but from different domains and then penalizes each output for the mismatch with the ensemble. Also, we present a de-stylization technique that standardizes features to encourage the model to produce style-consistent predictions even in an arbitrary target domain. Our method greatly improves generalization capability in public benchmarks for cross-domain image classification, cross-dataset person re-ID, and cross-dataset semantic segmentation. Moreover, we show that models learned by our method are robust against adversarial attacks and image corruptions.

Neural networks adapt very well to distributed and continuous representations, but struggle to generalize from small amounts of data. Symbolic systems commonly achieve data efficient generalization by exploiting modularity to benefit from local and discrete features of a representation. These features allow symbolic programs to be improved one module at a time and to experience combinatorial growth in the values they can successfully process. However, it is difficult to design a component that can be used to form symbolic abstractions and which is adequately overparametrized to learn arbitrary high-dimensional transformations. I present Graph-based Symbolically Synthesized Neural Networks (G-SSNNs), a class of neural modules that operate on representations modified with synthesized symbolic programs to include a fixed set of local and discrete features. I demonstrate that the choice of injected features within a G-SSNN module modulates the data efficiency and generalization of baseline neural models, creating predictable patterns of both heightened and curtailed generalization. By training G-SSNNs, we also derive information about desirable semantics of symbolic programs without manual engineering. This information is compact and amenable to abstraction, but can also be flexibly recontextualized for other high-dimensional settings. In future work, I will investigate data efficient generalization and the transferability of learned symbolic representations in more complex G-SSNN designs based on more complex classes of symbolic programs. Experimental code and data are available at https://github.com/shlomenu/symbolically_synthesized_networks .

Developing equivariant neural networks for the E(3) group plays an important role in modeling 3D data across real-world applications. Enforcing this equivariance primarily involves the tensor products of irreducible representations (irreps). However, the computational complexity of such operations increases significantly as higher-order tensors are used. In this work, we propose a systematic approach to substantially accelerate the computation of the tensor products of irreps. We mathematically connect the commonly used Clebsch-Gordan coefficients to the Gaunt coefficients, which are integrals of products of three spherical harmonics. Through Gaunt coefficients, the tensor product of irreps becomes equivalent to the multiplication between spherical functions represented by spherical harmonics. This perspective further allows us to change the basis for the equivariant operations from spherical harmonics to a 2D Fourier basis. Consequently, the multiplication between spherical functions represented by a 2D Fourier basis can be efficiently computed via the convolution theorem and Fast Fourier Transforms. This transformation reduces the complexity of full tensor products of irreps from O(L^6) to O(L^3), where L is the max degree of irreps. Leveraging this approach, we introduce the Gaunt Tensor Product, which serves as a new method to construct efficient equivariant operations across different model architectures. Our experiments on the Open Catalyst Project and 3BPA datasets demonstrate both the increased efficiency and improved performance of our approach.

This paper extends the classic theory of convex optimization to the minimization of functions that are equal to the negated logarithm of what we term as a sum-log-concave function, i.e., a sum of log-concave functions. In particular, we show that such functions are in general not convex but still satisfy generalized convexity inequalities. These inequalities unveil the key importance of a certain vector that we call the cross-gradient and that is, in general, distinct from the usual gradient. Thus, we propose the Cross Gradient Descent (XGD) algorithm moving in the opposite direction of the cross-gradient and derive a convergence analysis. As an application of our sum-log-concave framework, we introduce the so-called checkered regression method relying on a sum-log-concave function. This classifier extends (multiclass) logistic regression to non-linearly separable problems since it is capable of tessellating the feature space by using any given number of hyperplanes, creating a checkerboard-like pattern of decision regions.

Generating novel crystalline materials has the potential to lead to advancements in fields such as electronics, energy storage, and catalysis. The defining characteristic of crystals is their symmetry, which plays a central role in determining their physical properties. However, existing crystal generation methods either fail to generate materials that display the symmetries of real-world crystals, or simply replicate the symmetry information from examples in a database. To address this limitation, we propose SymmCD, a novel diffusion-based generative model that explicitly incorporates crystallographic symmetry into the generative process. We decompose crystals into two components and learn their joint distribution through diffusion: 1) the asymmetric unit, the smallest subset of the crystal which can generate the whole crystal through symmetry transformations, and; 2) the symmetry transformations needed to be applied to each atom in the asymmetric unit. We also use a novel and interpretable representation for these transformations, enabling generalization across different crystallographic symmetry groups. We showcase the competitive performance of SymmCD on a subset of the Materials Project, obtaining diverse and valid crystals with realistic symmetries and predicted properties.

Accurate and scalable machine-learned inter-atomic potentials (MLIPs) are essential for molecular simulations ranging from drug discovery to new material design. Current state-of-the-art models enforce roto-translational symmetries through equivariant neural network architectures, a hard-wired inductive bias that can often lead to reduced flexibility, computational efficiency, and scalability. In this work, we introduce TransIP: Transformer-based Inter-Atomic Potentials, a novel training paradigm for interatomic potentials achieving symmetry compliance without explicit architectural constraints. Our approach guides a generic non-equivariant Transformer-based model to learn SO(3)-equivariance by optimizing its representations in the embedding space. Trained on the recent Open Molecules (OMol25) collection, a large and diverse molecular dataset built specifically for MLIPs and covering different types of molecules (including small organics, biomolecular fragments, and electrolyte-like species), TransIP attains comparable performance in machine-learning force fields versus state-of-the-art equivariant baselines. Further, compared to a data augmentation baseline, TransIP achieves 40% to 60% improvement in performance across varying OMol25 dataset sizes. More broadly, our work shows that learned equivariance can be a powerful and efficient alternative to equivariant or augmentation-based MLIP models.

Conformal symmetries, i.e.\ coordinate transformations that preserve angles, play a key role in many fields, including physics, mathematics, computer vision and (geometric) machine learning. Here we build a neural network that is equivariant under general conformal transformations. To achieve this, we lift data from flat Euclidean space to Anti de Sitter (AdS) space. This allows us to exploit a known correspondence between conformal transformations of flat space and isometric transformations on the AdS space. We then build upon the fact that such isometric transformations have been extensively studied on general geometries in the geometric deep learning literature. We employ message-passing layers conditioned on the proper distance, yielding a computationally efficient framework. We validate our model on tasks from computer vision and statistical physics, demonstrating strong performance, improved generalization capacities, and the ability to extract conformal data such as scaling dimensions from the trained network.

Mixup is a highly successful technique to improve generalization of neural networks by augmenting the training data with combinations of random pairs. Selective mixup is a family of methods that apply mixup to specific pairs, e.g. only combining examples across classes or domains. These methods have claimed remarkable improvements on benchmarks with distribution shifts, but their mechanisms and limitations remain poorly understood. We examine an overlooked aspect of selective mixup that explains its success in a completely new light. We find that the non-random selection of pairs affects the training distribution and improve generalization by means completely unrelated to the mixing. For example in binary classification, mixup across classes implicitly resamples the data for a uniform class distribution - a classical solution to label shift. We show empirically that this implicit resampling explains much of the improvements in prior work. Theoretically, these results rely on a regression toward the mean, an accidental property that we identify in several datasets. We have found a new equivalence between two successful methods: selective mixup and resampling. We identify limits of the former, confirm the effectiveness of the latter, and find better combinations of their respective benefits.

Neural fields, which represent signals as a function parameterized by a neural network, are a promising alternative to traditional discrete vector or grid-based representations. Compared to discrete representations, neural representations both scale well with increasing resolution, are continuous, and can be many-times differentiable. However, given a dataset of signals that we would like to represent, having to optimize a separate neural field for each signal is inefficient, and cannot capitalize on shared information or structures among signals. Existing generalization methods view this as a meta-learning problem and employ gradient-based meta-learning to learn an initialization which is then fine-tuned with test-time optimization, or learn hypernetworks to produce the weights of a neural field. We instead propose a new paradigm that views the large-scale training of neural representations as a part of a partially-observed neural process framework, and leverage neural process algorithms to solve this task. We demonstrate that this approach outperforms both state-of-the-art gradient-based meta-learning approaches and hypernetwork approaches.

We present a general framework for symmetrizing an arbitrary neural-network architecture and making it equivariant with respect to a given group. We build upon the proposals of Kim et al. (2023); Kaba et al. (2023) for symmetrization, and improve them by replacing their conversion of neural features into group representations, with an optimization whose loss intuitively measures the distance between group orbits. This change makes our approach applicable to a broader range of matrix groups, such as the Lorentz group O(1, 3), than these two proposals. We experimentally show our method's competitiveness on the SO(2) image classification task, and also its increased generality on the task with O(1, 3). Our implementation will be made accessible at https://github.com/tiendatnguyen-vision/Orbit-symmetrize.

Instruction tuning has been attracting much attention to achieve generalization ability across a wide variety of tasks. Although various types of instructions have been manually created for instruction tuning, it is still unclear what kind of instruction is optimal to obtain cross-task generalization ability. This work presents instruction optimization, which optimizes training instructions with respect to generalization ability. Rather than manually tuning instructions, we introduce learnable instructions and optimize them with gradient descent by leveraging bilevel optimization. Experimental results show that the learned instruction enhances the diversity of instructions and improves the generalization ability compared to using only manually created instructions.

Autoregressive language models are trained by minimizing the cross-entropy of the model distribution Q relative to the data distribution P -- that is, minimizing the forward cross-entropy, which is equivalent to maximum likelihood estimation (MLE). We have observed that models trained in this way may "over-generalize", in the sense that they produce non-human-like text. Moreover, we believe that reverse cross-entropy, i.e., the cross-entropy of P relative to Q, is a better reflection of how a human would evaluate text generated by a model. Hence, we propose learning with MixCE, an objective that mixes the forward and reverse cross-entropies. We evaluate models trained with this objective on synthetic data settings (where P is known) and real data, and show that the resulting models yield better generated text without complex decoding strategies. Our code and models are publicly available at https://github.com/bloomberg/mixce-acl2023

In many neural networks, different values of the parameters may result in the same loss value. Parameter space symmetries are loss-invariant transformations that change the model parameters. Teleportation applies such transformations to accelerate optimization. However, the exact mechanism behind this algorithm's success is not well understood. In this paper, we show that teleportation not only speeds up optimization in the short-term, but gives overall faster time to convergence. Additionally, teleporting to minima with different curvatures improves generalization, which suggests a connection between the curvature of the minimum and generalization ability. Finally, we show that integrating teleportation into a wide range of optimization algorithms and optimization-based meta-learning improves convergence. Our results showcase the versatility of teleportation and demonstrate the potential of incorporating symmetry in optimization.

In chemistry and biochemistry, chirality represents the structural asymmetry characterized by non-superimposable mirror images for a material like DNA. In physics, however, chirality commonly refers to the spin-momentum locking of a particle or quasiparticle in the momentum space. While seemingly disconnected, structural chirality in molecules and crystals can drive electronic chirality through orbital-momentum locking, i.e. chirality can be transferred from the atomic geometry to electronic orbitals. Electronic chirality provides an insightful understanding of the chirality-induced spin selectivity (CISS), in which electrons exhibit salient spin polarization after going through a chiral material, and electric magnetochiral anisotropy (EMCA), which is characterized by the diode-like transport. It further gives rise to new phenomena, such as anomalous circularly polarized light emission (ACPLE), in which the light handedness relies on the emission direction. These chirality-driven effects will generate broad impacts in fundamental science and technology applications in spintronics, optoelectronics, and biochemistry.

Despite the success of equivariant neural networks in scientific applications, they require knowing the symmetry group a priori. However, it may be difficult to know which symmetry to use as an inductive bias in practice. Enforcing the wrong symmetry could even hurt the performance. In this paper, we propose a framework, LieGAN, to automatically discover equivariances from a dataset using a paradigm akin to generative adversarial training. Specifically, a generator learns a group of transformations applied to the data, which preserve the original distribution and fool the discriminator. LieGAN represents symmetry as interpretable Lie algebra basis and can discover various symmetries such as the rotation group SO(n), restricted Lorentz group SO(1,3)^+ in trajectory prediction and top-quark tagging tasks. The learned symmetry can also be readily used in several existing equivariant neural networks to improve accuracy and generalization in prediction.

In recent years, a variety of gradient-based first-order methods have been developed to solve bi-level optimization problems for learning applications. However, theoretical guarantees of these existing approaches heavily rely on the simplification that for each fixed upper-level variable, the lower-level solution must be a singleton (a.k.a., Lower-Level Singleton, LLS). In this work, we first design a counter-example to illustrate the invalidation of such LLS condition. Then by formulating BLPs from the view point of optimistic bi-level and aggregating hierarchical objective information, we establish Bi-level Descent Aggregation (BDA), a flexible and modularized algorithmic framework for generic bi-level optimization. Theoretically, we derive a new methodology to prove the convergence of BDA without the LLS condition. Our investigations also demonstrate that BDA is indeed compatible to a verify of particular first-order computation modules. Additionally, as an interesting byproduct, we also improve these conventional first-order bi-level schemes (under the LLS simplification). Particularly, we establish their convergences with weaker assumptions. Extensive experiments justify our theoretical results and demonstrate the superiority of the proposed BDA for different tasks, including hyper-parameter optimization and meta learning.

Computational materials discovery is limited by the high cost of first-principles calculations. Machine learning (ML) potentials that predict energies from crystal structures are promising, but existing methods face computational bottlenecks. Steerable graph neural networks (GNNs) encode geometry with spherical harmonics, respecting atomic symmetries -- permutation, rotation, and translation -- for physically realistic predictions. Yet maintaining equivariance is difficult: activation functions must be modified, and each layer must handle multiple data types for different harmonic orders. We present Facet, a GNN architecture for efficient ML potentials, developed through systematic analysis of steerable GNNs. Our innovations include replacing expensive multi-layer perceptrons (MLPs) for interatomic distances with splines, which match performance while cutting computational and memory demands. We also introduce a general-purpose equivariant layer that mixes node information via spherical grid projection followed by standard MLPs -- faster than tensor products and more expressive than linear or gate layers. On the MPTrj dataset, Facet matches leading models with far fewer parameters and under 10% of their training compute. On a crystal relaxation task, it runs twice as fast as MACE models. We further show SevenNet-0's parameters can be reduced by over 25% with no accuracy loss. These techniques enable more than 10x faster training of large-scale foundation models for ML potentials, potentially reshaping computational materials discovery.

We study the problem of learning equivariant neural networks via gradient descent. The incorporation of known symmetries ("equivariance") into neural nets has empirically improved the performance of learning pipelines, in domains ranging from biology to computer vision. However, a rich yet separate line of learning theoretic research has demonstrated that actually learning shallow, fully-connected (i.e. non-symmetric) networks has exponential complexity in the correlational statistical query (CSQ) model, a framework encompassing gradient descent. In this work, we ask: are known problem symmetries sufficient to alleviate the fundamental hardness of learning neural nets with gradient descent? We answer this question in the negative. In particular, we give lower bounds for shallow graph neural networks, convolutional networks, invariant polynomials, and frame-averaged networks for permutation subgroups, which all scale either superpolynomially or exponentially in the relevant input dimension. Therefore, in spite of the significant inductive bias imparted via symmetry, actually learning the complete classes of functions represented by equivariant neural networks via gradient descent remains hard.

Machine-learning generative methods for material design are constructed by representing a given chemical structure, either a solid or a molecule, over appropriate atomic features, generally called structural descriptors. These must be fully descriptive of the system, must facilitate the training process and must be invertible, so that one can extract the atomic configurations corresponding to the output of the model. In general, this last requirement is not automatically satisfied by the most efficient structural descriptors, namely the representation is not directly invertible. Such drawback severely limits our freedom of choice in selecting the most appropriate descriptors for the problem, and thus our flexibility to construct generative models. In this work, we present a general optimization method capable of inverting any local many-body descriptor of the chemical environment, back to a cartesian representation. The algorithm is then implemented together with the bispectrum representation of the local structure and demonstrated for a number of molecules. The scheme presented here, thus, represents a general approach to the inversion of structural descriptors, enabling the construction of efficient structural generative models.

Molecular structure recognition is the task of translating a molecular image into its graph structure. Significant variation in drawing styles and conventions exhibited in chemical literature poses a significant challenge for automating this task. In this paper, we propose MolScribe, a novel image-to-graph generation model that explicitly predicts atoms and bonds, along with their geometric layouts, to construct the molecular structure. Our model flexibly incorporates symbolic chemistry constraints to recognize chirality and expand abbreviated structures. We further develop data augmentation strategies to enhance the model robustness against domain shifts. In experiments on both synthetic and realistic molecular images, MolScribe significantly outperforms previous models, achieving 76-93% accuracy on public benchmarks. Chemists can also easily verify MolScribe's prediction, informed by its confidence estimation and atom-level alignment with the input image. MolScribe is publicly available through Python and web interfaces: https://github.com/thomas0809/MolScribe.

Large-scale datasets have enabled highly accurate machine learning interatomic potentials (MLIPs) for general-purpose heterogeneous catalysis modeling. There are, however, some limitations in what can be treated with these potentials because of gaps in the underlying training data. To extend these capabilities, we introduce AQCat25, a complementary dataset of 13.5 million density functional theory (DFT) single point calculations designed to improve the treatment of systems where spin polarization and/or higher fidelity are critical. We also investigate methodologies for integrating new datasets, such as AQCat25, with the broader Open Catalyst 2020 (OC20) dataset to create spin-aware models without sacrificing generalizability. We find that directly tuning a general model on AQCat25 leads to catastrophic forgetting of the original dataset's knowledge. Conversely, joint training strategies prove effective for improving accuracy on the new data without sacrificing general performance. This joint approach introduces a challenge, as the model must learn from a dataset containing both mixed-fidelity calculations and mixed-physics (spin-polarized vs. unpolarized). We show that explicitly conditioning the model on this system-specific metadata, for example by using Feature-wise Linear Modulation (FiLM), successfully addresses this challenge and further enhances model accuracy. Ultimately, our work establishes an effective protocol for bridging DFT fidelity domains to advance the predictive power of foundational models in catalysis.

Systematic generalization refers to the capacity to understand and generate novel combinations from known components. Despite recent progress by large language models (LLMs) across various domains, these models often fail to extend their knowledge to novel compositional scenarios, revealing notable limitations in systematic generalization. There has been an ongoing debate about whether neural networks possess the capacity for systematic generalization, with recent studies suggesting that meta-learning approaches designed for compositionality can significantly enhance this ability. However, these insights have largely been confined to linguistic problems, leaving their applicability to other tasks an open question. In this study, we extend meta-learning for compositionality to the domain of abstract spatial reasoning. To this end, we introduce Compositional-ARC-a dataset designed to evaluate the capacity of models to systematically generalize from known geometric transformations (e.g., translation, rotation) of abstract two-dimensional objects to novel combinations of these transformations (e.g., translation+rotation). Our results show that a small transformer-based encoder-decoder model, trained via meta-learning for compositionality, can systematically generalize to previously unseen transformation compositions. Notably, despite having only 5.7M parameters, this model significantly outperforms state-of-the-art LLMs-including o3-mini, GPT-4o, and Gemini 2.0 Flash, which fail to exhibit similar systematic behavior-and performs on par with the winning model of the ARC prize 2024, an 8B-parameter LLM trained via test-time training. Our findings highlight the effectiveness of meta-learning in promoting systematicity beyond linguistic tasks, suggesting a promising direction toward more robust and generalizable models.

Many theoretical results in deep learning can be traced to symmetry or equivariance of neural networks under parameter transformations. However, existing analyses are typically problem-specific and focus on first-order consequences such as conservation laws, while the implications for second-order structure remain less understood. We develop a general equivariance toolbox that yields coupled first- and second-order constraints on learning dynamics. The framework extends classical Noether-type analyses in three directions: from gradient constraints to Hessian constraints, from symmetry to general equivariance, and from continuous to discrete transformations. At the first order, our framework unifies conservation laws and implicit-bias relations as special cases of a single identity. At the second order, it provides structural predictions about curvature: which directions are flat or sharp, how the gradient aligns with Hessian eigenspaces, and how the loss landscape geometry reflects the underlying transformation structure. We illustrate the framework through several applications, recovering known results while also deriving new characterizations that connect transformation structure to modern empirical observations about optimization geometry.

Machine learning systems typically assume that the distributions of training and test sets match closely. However, a critical requirement of such systems in the real world is their ability to generalize to unseen domains. Here, we propose an inter-domain gradient matching objective that targets domain generalization by maximizing the inner product between gradients from different domains. Since direct optimization of the gradient inner product can be computationally prohibitive -- requires computation of second-order derivatives -- we derive a simpler first-order algorithm named Fish that approximates its optimization. We demonstrate the efficacy of Fish on 6 datasets from the Wilds benchmark, which captures distribution shift across a diverse range of modalities. Our method produces competitive results on these datasets and surpasses all baselines on 4 of them. We perform experiments on both the Wilds benchmark, which captures distribution shift in the real world, as well as datasets in DomainBed benchmark that focuses more on synthetic-to-real transfer. Our method produces competitive results on both benchmarks, demonstrating its effectiveness across a wide range of domain generalization tasks.

Weird generalization is a phenomenon in which models fine-tuned on data from a narrow domain (e.g. insecure code) develop surprising traits that manifest even outside that domain (e.g. broad misalignment)-a phenomenon that prior work has highlighted as a critical safety concern. Here, we present an extended replication study of key weird generalization results across an expanded suite of models and datasets. We confirm that surprising (and dangerous) traits can emerge under certain circumstances, but we find that weird generalization is exceptionally brittle: it emerges only for specific models on specific datasets, and it vanishes under simple training-time, prompt-based interventions. We find that the most effective interventions provide prompt context that makes the generalized behavior the expected behavior. However, we show that even very generic interventions that do not anticipate specific generalized traits can still be effective in mitigating weird generalization's effects. Our findings thus help clarify the nature of the safety threat that weird generalization poses and point toward an easily implemented set of solutions.

We define the bicategory of Graph Convolutional Neural Networks GCNN_n for an arbitrary graph with n nodes. We show it can be factored through the already existing categorical constructions for deep learning called Para and Lens with the base category set to the CoKleisli category of the product comonad. We prove that there exists an injective-on-objects, faithful 2-functor GCNN_n to Para(CoKl(R^{n times n} times -)). We show that this construction allows us to treat the adjacency matrix of a GCNN as a global parameter instead of a a local, layer-wise one. This gives us a high-level categorical characterisation of a particular kind of inductive bias GCNNs possess. Lastly, we hypothesize about possible generalisations of GCNNs to general message-passing graph neural networks, connections to equivariant learning, and the (lack of) functoriality of activation functions.

Cross-entropy is a widely used loss function in applications. It coincides with the logistic loss applied to the outputs of a neural network, when the softmax is used. But, what guarantees can we rely on when using cross-entropy as a surrogate loss? We present a theoretical analysis of a broad family of loss functions, comp-sum losses, that includes cross-entropy (or logistic loss), generalized cross-entropy, the mean absolute error and other cross-entropy-like loss functions. We give the first H-consistency bounds for these loss functions. These are non-asymptotic guarantees that upper bound the zero-one loss estimation error in terms of the estimation error of a surrogate loss, for the specific hypothesis set H used. We further show that our bounds are tight. These bounds depend on quantities called minimizability gaps. To make them more explicit, we give a specific analysis of these gaps for comp-sum losses. We also introduce a new family of loss functions, smooth adversarial comp-sum losses, that are derived from their comp-sum counterparts by adding in a related smooth term. We show that these loss functions are beneficial in the adversarial setting by proving that they admit H-consistency bounds. This leads to new adversarial robustness algorithms that consist of minimizing a regularized smooth adversarial comp-sum loss. While our main purpose is a theoretical analysis, we also present an extensive empirical analysis comparing comp-sum losses. We further report the results of a series of experiments demonstrating that our adversarial robustness algorithms outperform the current state-of-the-art, while also achieving a superior non-adversarial accuracy.

We propose Equivariance by Contrast (EbC) to learn equivariant embeddings from observation pairs (y, g cdot y), where g is drawn from a finite group acting on the data. Our method jointly learns a latent space and a group representation in which group actions correspond to invertible linear maps -- without relying on group-specific inductive biases. We validate our approach on the infinite dSprites dataset with structured transformations defined by the finite group G:= (R_m times Z_n times Z_n), combining discrete rotations and periodic translations. The resulting embeddings exhibit high-fidelity equivariance, with group operations faithfully reproduced in latent space. On synthetic data, we further validate the approach on the non-abelian orthogonal group O(n) and the general linear group GL(n). We also provide a theoretical proof for identifiability. While broad evaluation across diverse group types on real-world data remains future work, our results constitute the first successful demonstration of general-purpose encoder-only equivariant learning from group action observations alone, including non-trivial non-abelian groups and a product group motivated by modeling affine equivariances in computer vision.

Building generalist models has recently demonstrated remarkable capabilities in diverse scientific domains. Within the realm of molecular learning, several studies have explored unifying diverse tasks across diverse domains. However, negative conflicts and interference between molecules and knowledge from different domain may have a worse impact in threefold. First, conflicting molecular representations can lead to optimization difficulties for the models. Second, mixing and scaling up training data across diverse tasks is inherently challenging. Third, the computational cost of refined pretraining is prohibitively high. To address these limitations, this paper presents Omni-Mol, a scalable and unified LLM-based framework for direct instruction tuning. Omni-Mol builds on three key components to tackles conflicts: (1) a unified encoding mechanism for any task input; (2) an active-learning-driven data selection strategy that significantly reduces dataset size; (3) a novel design of the adaptive gradient stabilization module and anchor-and-reconcile MoE framework that ensures stable convergence. Experimentally, Omni-Mol achieves state-of-the-art performance across 15 molecular tasks, demonstrates the presence of scaling laws in the molecular domain, and is supported by extensive ablation studies and analyses validating the effectiveness of its design. The code and weights of the powerful AI-driven chemistry generalist are open-sourced at: https://anonymous.4open.science/r/Omni-Mol-8EDB.

We propose, implement, and compare with competitors a new architecture of equivariant neural networks based on geometric (Clifford) algebras: Generalized Lipschitz Group Equivariant Neural Networks (GLGENN). These networks are equivariant to all pseudo-orthogonal transformations, including rotations and reflections, of a vector space with any non-degenerate or degenerate symmetric bilinear form. We propose a weight-sharing parametrization technique that takes into account the fundamental structures and operations of geometric algebras. Due to this technique, GLGENN architecture is parameter-light and has less tendency to overfitting than baseline equivariant models. GLGENN outperforms or matches competitors on several benchmarking equivariant tasks, including estimation of an equivariant function and a convex hull experiment, while using significantly fewer optimizable parameters.

Despite recent advancements, most computational methods for molecule optimization are constrained to single- or double-property optimization tasks and suffer from poor scalability and generalizability to novel optimization tasks. Meanwhile, Large Language Models (LLMs) demonstrate remarkable out-of-domain generalizability to novel tasks. To demonstrate LLMs' potential for molecule optimization, we introduce MoMUInstruct, the first high-quality instruction-tuning dataset specifically focused on complex multi-property molecule optimization tasks. Leveraging MoMUInstruct, we develop GeLLM^3Os, a series of instruction-tuned LLMs for molecule optimization. Extensive evaluations across 5 in-domain and 5 out-of-domain tasks demonstrate that GeLLM^3Os consistently outperform state-of-the-art baselines. GeLLM^3Os also exhibit outstanding zero-shot generalization to unseen tasks, significantly outperforming powerful closed-source LLMs. Such strong generalizability demonstrates the tremendous potential of GeLLM^3Os as foundational models for molecule optimization, thereby tackling novel optimization tasks without resource-intensive retraining. MoMUInstruct, models, and code are accessible through https://github.com/ninglab/GeLLMO.

Recognizing the prevalence of domain shift as a common challenge in machine learning, various domain generalization (DG) techniques have been developed to enhance the performance of machine learning systems when dealing with out-of-distribution (OOD) data. Furthermore, in real-world scenarios, data distributions can gradually change across a sequence of sequential domains. While current methodologies primarily focus on improving model effectiveness within these new domains, they often overlook fairness issues throughout the learning process. In response, we introduce an innovative framework called Counterfactual Fairness-Aware Domain Generalization with Sequential Autoencoder (CDSAE). This approach effectively separates environmental information and sensitive attributes from the embedded representation of classification features. This concurrent separation not only greatly improves model generalization across diverse and unfamiliar domains but also effectively addresses challenges related to unfair classification. Our strategy is rooted in the principles of causal inference to tackle these dual issues. To examine the intricate relationship between semantic information, sensitive attributes, and environmental cues, we systematically categorize exogenous uncertainty factors into four latent variables: 1) semantic information influenced by sensitive attributes, 2) semantic information unaffected by sensitive attributes, 3) environmental cues influenced by sensitive attributes, and 4) environmental cues unaffected by sensitive attributes. By incorporating fairness regularization, we exclusively employ semantic information for classification purposes. Empirical validation on synthetic and real-world datasets substantiates the effectiveness of our approach, demonstrating improved accuracy levels while ensuring the preservation of fairness in the evolving landscape of continuous domains.

The expressive power of Graph Neural Networks (GNNs) has been studied extensively through the Weisfeiler-Leman (WL) graph isomorphism test. However, standard GNNs and the WL framework are inapplicable for geometric graphs embedded in Euclidean space, such as biomolecules, materials, and other physical systems. In this work, we propose a geometric version of the WL test (GWL) for discriminating geometric graphs while respecting the underlying physical symmetries: permutations, rotation, reflection, and translation. We use GWL to characterise the expressive power of geometric GNNs that are invariant or equivariant to physical symmetries in terms of distinguishing geometric graphs. GWL unpacks how key design choices influence geometric GNN expressivity: (1) Invariant layers have limited expressivity as they cannot distinguish one-hop identical geometric graphs; (2) Equivariant layers distinguish a larger class of graphs by propagating geometric information beyond local neighbourhoods; (3) Higher order tensors and scalarisation enable maximally powerful geometric GNNs; and (4) GWL's discrimination-based perspective is equivalent to universal approximation. Synthetic experiments supplementing our results are available at https://github.com/chaitjo/geometric-gnn-dojo

A striking geometric disparity has long persisted in the practice of deep learning. While modern neural network architectures naturally exhibit rich symmetry and equivariance properties, popular optimizers such as Adam and its variants operate inherently coordinate-wise, rendering them unable to respect the equivariance structures of the parameter space. We address this disparity by introducing a symmetry-compatible principle for optimizer design: the gradient update rule should be equivariant under the symmetry group acting on the corresponding weight block. Following this principle, we first provide a unified perspective on bi-orthogonally equivariant updates for general matrix layers, as employed by stochastic spectral descent, Muon, Scion, and polar gradient methods. More importantly, by moving from orthogonal groups to permutation and shared-shift symmetries, we derive symmetry-compatible optimizers for parameter blocks whose symmetries differ from those of general matrix layers: embedding and LM head matrices, SwiGLU MLP projections, and MoE router matrices. These constructions include one-sided spectral, row-norm, hybrid row-norm/spectral, row-aware, column-aware, centered row-norm, and left-spectral updates. They yield an end-to-end layerwise optimizer stack in which each major matrix-valued parameter class is assigned an update whose equivariance matches its symmetry group. We corroborate this principle through pre-training experiments on dense and sparse MoE language models, including Qwen3-0.6B-style, Gemma 3 1B-style, OLMoE-1B-7B-style, and downsized gpt-oss architectures. Across these experiments, symmetry-compatible updates consistently improve final validation loss, and in several cases training stability, over corresponding AdamW updates.

When manipulating three-dimensional data, it is possible to ensure that rotational and translational symmetries are respected by applying so-called SE(3)-equivariant models. Protein structure prediction is a prominent example of a task which displays these symmetries. Recent work in this area has successfully made use of an SE(3)-equivariant model, applying an iterative SE(3)-equivariant attention mechanism. Motivated by this application, we implement an iterative version of the SE(3)-Transformer, an SE(3)-equivariant attention-based model for graph data. We address the additional complications which arise when applying the SE(3)-Transformer in an iterative fashion, compare the iterative and single-pass versions on a toy problem, and consider why an iterative model may be beneficial in some problem settings. We make the code for our implementation available to the community.

Ensembling is among the most popular tools in machine learning (ML) due to its effectiveness in minimizing variance and thus improving generalization. Most ensembling methods for black-box base learners fall under the umbrella of "stacked generalization," namely training an ML algorithm that takes the inferences from the base learners as input. While stacking has been widely applied in practice, its theoretical properties are poorly understood. In this paper, we prove a novel result, showing that choosing the best stacked generalization from a (finite or finite-dimensional) family of stacked generalizations based on cross-validated performance does not perform "much worse" than the oracle best. Our result strengthens and significantly extends the results in Van der Laan et al. (2007). Inspired by the theoretical analysis, we further propose a particular family of stacked generalizations in the context of probabilistic forecasting, each one with a different sensitivity for how much the ensemble weights are allowed to vary across items, timestamps in the forecast horizon, and quantiles. Experimental results demonstrate the performance gain of the proposed method.

Domain generalization (DG) aims to learn a robust model from source domains that generalize well on unseen target domains. Recent studies focus on generating novel domain samples or features to diversify distributions complementary to source domains. Yet, these approaches can hardly deal with the restriction that the samples synthesized from various domains can cause semantic distortion. In this paper, we propose an online one-stage Cross Contrasting Feature Perturbation (CCFP) framework to simulate domain shift by generating perturbed features in the latent space while regularizing the model prediction against domain shift. Different from the previous fixed synthesizing strategy, we design modules with learnable feature perturbations and semantic consistency constraints. In contrast to prior work, our method does not use any generative-based models or domain labels. We conduct extensive experiments on a standard DomainBed benchmark with a strict evaluation protocol for a fair comparison. Comprehensive experiments show that our method outperforms the previous state-of-the-art, and quantitative analyses illustrate that our approach can alleviate the domain shift problem in out-of-distribution (OOD) scenarios.

We provide a full characterisation of all of the possible alternating group (A_n) equivariant neural networks whose layers are some tensor power of R^{n}. In particular, we find a basis of matrices for the learnable, linear, A_n-equivariant layer functions between such tensor power spaces in the standard basis of R^{n}. We also describe how our approach generalises to the construction of neural networks that are equivariant to local symmetries.

Graph Neural Networks (GNNs) extend basic Neural Networks (NNs) by using graph structures based on the relational inductive bias (homophily assumption). While GNNs have been commonly believed to outperform NNs in real-world tasks, recent work has identified a non-trivial set of datasets where their performance compared to NNs is not satisfactory. Heterophily has been considered the main cause of this empirical observation and numerous works have been put forward to address it. In this paper, we first revisit the widely used homophily metrics and point out that their consideration of only graph-label consistency is a shortcoming. Then, we study heterophily from the perspective of post-aggregation node similarity and define new homophily metrics, which are potentially advantageous compared to existing ones. Based on this investigation, we prove that some harmful cases of heterophily can be effectively addressed by local diversification operation. Then, we propose the Adaptive Channel Mixing (ACM), a framework to adaptively exploit aggregation, diversification and identity channels node-wisely to extract richer localized information for diverse node heterophily situations. ACM is more powerful than the commonly used uni-channel framework for node classification tasks on heterophilic graphs and is easy to be implemented in baseline GNN layers. When evaluated on 10 benchmark node classification tasks, ACM-augmented baselines consistently achieve significant performance gain, exceeding state-of-the-art GNNs on most tasks without incurring significant computational burden.

SO(3)-equivariant networks are the dominant models for machine learning interatomic potentials (MLIPs). The key operation of such networks is the Clebsch-Gordan (CG) tensor product, which is computationally expensive. To accelerate the computation, we develop tensor decomposition networks (TDNs) as a class of approximately equivariant networks in which CG tensor products are replaced by low-rank tensor decompositions, such as the CANDECOMP/PARAFAC (CP) decomposition. With the CP decomposition, we prove (i) a uniform bound on the induced error of SO(3)-equivariance, and (ii) the universality of approximating any equivariant bilinear map. To further reduce the number of parameters, we propose path-weight sharing that ties all multiplicity-space weights across the O(L^3) CG paths into a single shared parameter set without compromising equivariance, where L is the maximum angular degree. The resulting layer acts as a plug-and-play replacement for tensor products in existing networks, and the computational complexity of tensor products is reduced from O(L^6) to O(L^4). We evaluate TDNs on PubChemQCR, a newly curated molecular relaxation dataset containing 105 million DFT-calculated snapshots. We also use existing datasets, including OC20, and OC22. Results show that TDNs achieve competitive performance with dramatic speedup in computations. Our code is publicly available as part of the AIRS library (https://github.com/divelab/AIRS/tree/main/OpenMol/TDN{https://github.com/divelab/AIRS/}).

State-of-the-art machine learning methods exhibit limited compositional generalization. At the same time, there is a lack of realistic benchmarks that comprehensively measure this ability, which makes it challenging to find and evaluate improvements. We introduce a novel method to systematically construct such benchmarks by maximizing compound divergence while guaranteeing a small atom divergence between train and test sets, and we quantitatively compare this method to other approaches for creating compositional generalization benchmarks. We present a large and realistic natural language question answering dataset that is constructed according to this method, and we use it to analyze the compositional generalization ability of three machine learning architectures. We find that they fail to generalize compositionally and that there is a surprisingly strong negative correlation between compound divergence and accuracy. We also demonstrate how our method can be used to create new compositionality benchmarks on top of the existing SCAN dataset, which confirms these findings.

Despite increasing progress in development of methods for generating visual counterfactual explanations, especially with the recent rise of Denoising Diffusion Probabilistic Models, previous works consider them as an entirely local technique. In this work, we take the first step at globalizing them. Specifically, we discover that the latent space of Diffusion Autoencoders encodes the inference process of a given classifier in the form of global directions. We propose a novel proxy-based approach that discovers two types of these directions with the use of only single image in an entirely black-box manner. Precisely, g-directions allow for flipping the decision of a given classifier on an entire dataset of images, while h-directions further increase the diversity of explanations. We refer to them in general as Global Counterfactual Directions (GCDs). Moreover, we show that GCDs can be naturally combined with Latent Integrated Gradients resulting in a new black-box attribution method, while simultaneously enhancing the understanding of counterfactual explanations. We validate our approach on existing benchmarks and show that it generalizes to real-world use-cases.

Graph neural networks (GNNs) are the most widely adopted model in graph-structured data oriented learning and representation. Despite their extraordinary success in real-world applications, understanding their working mechanism by theory is still on primary stage. In this paper, we move towards this goal from the perspective of generalization. To be specific, we first establish high probability bounds of generalization gap and gradients in transductive learning with consideration of stochastic optimization. After that, we provide high probability bounds of generalization gap for popular GNNs. The theoretical results reveal the architecture specific factors affecting the generalization gap. Experimental results on benchmark datasets show the consistency between theoretical results and empirical evidence. Our results provide new insights in understanding the generalization of GNNs.

Many geometric learning problems require invariants on heterogeneous product spaces, i.e., products of distinct spaces carrying different group actions, where standard techniques do not directly apply. We show that, when a group G acts transitively on a space M, any G-invariant function on a product space X times M can be reduced to an invariant of the isotropy subgroup H of M acting on X alone. Our approach establishes an explicit orbit equivalence (X times M)/G cong X/H, yielding a principled reduction that preserves expressivity. We apply this characterization to Equivariant Neural Fields, extending them to arbitrary group actions and homogeneous conditioning spaces, and thereby removing the major structural constraints imposed by existing methods.

Datasets often have their intrinsic symmetries, and particular deep-learning models called equivariant or invariant models have been developed to exploit these symmetries. However, if some or all of these symmetries are only approximate, which frequently happens in practice, these models may be suboptimal due to the architectural restrictions imposed on them. We tackle this issue of approximate symmetries in a setup where symmetries are mixed, i.e., they are symmetries of not single but multiple different types and the degree of approximation varies across these types. Instead of proposing a new architectural restriction as in most of the previous approaches, we present a regularizer-based method for building a model for a dataset with mixed approximate symmetries. The key component of our method is what we call equivariance regularizer for a given type of symmetries, which measures how much a model is equivariant with respect to the symmetries of the type. Our method is trained with these regularizers, one per each symmetry type, and the strength of the regularizers is automatically tuned during training, leading to the discovery of the approximation levels of some candidate symmetry types without explicit supervision. Using synthetic function approximation and motion forecasting tasks, we demonstrate that our method achieves better accuracy than prior approaches while discovering the approximate symmetry levels correctly.

Graph Neural Networks (GNNs) show promising results for graph tasks. However, existing GNNs' generalization ability will degrade when there exist distribution shifts between testing and training graph data. The cardinal impetus underlying the severe degeneration is that the GNNs are architected predicated upon the I.I.D assumptions. In such a setting, GNNs are inclined to leverage imperceptible statistical correlations subsisting in the training set to predict, albeit it is a spurious correlation. In this paper, we study the problem of the generalization ability of GNNs in Out-Of-Distribution (OOD) settings. To solve this problem, we propose the Learning to Reweight for Generalizable Graph Neural Network (L2R-GNN) to enhance the generalization ability for achieving satisfactory performance on unseen testing graphs that have different distributions with training graphs. We propose a novel nonlinear graph decorrelation method, which can substantially improve the out-of-distribution generalization ability and compares favorably to previous methods in restraining the over-reduced sample size. The variables of the graph representation are clustered based on the stability of the correlation, and the graph decorrelation method learns weights to remove correlations between the variables of different clusters rather than any two variables. Besides, we interpose an efficacious stochastic algorithm upon bi-level optimization for the L2R-GNN framework, which facilitates simultaneously learning the optimal weights and GNN parameters, and avoids the overfitting problem. Experimental results show that L2R-GNN greatly outperforms baselines on various graph prediction benchmarks under distribution shifts.

Machine learning methods can be a valuable aid in the scientific process, but they need to face challenging settings where data come from inhomogeneous experimental conditions. Recent meta-learning methods have made significant progress in multi-task learning, but they rely on black-box neural networks, resulting in high computational costs and limited interpretability. Leveraging the structure of the learning problem, we argue that multi-environment generalization can be achieved using a simpler learning model, with an affine structure with respect to the learning task. Crucially, we prove that this architecture can identify the physical parameters of the system, enabling interpreable learning. We demonstrate the competitive generalization performance and the low computational cost of our method by comparing it to state-of-the-art algorithms on physical systems, ranging from toy models to complex, non-analytical systems. The interpretability of our method is illustrated with original applications to physical-parameter-induced adaptation and to adaptive control.

Generalized category discovery (GCD) is a pragmatic but underexplored problem, which requires models to automatically cluster and discover novel categories by leveraging the labeled samples from old classes. The challenge is that unlabeled data contain both old and new classes. Early works leveraging pseudo-labeling with parametric classifiers handle old and new classes separately, which brings about imbalanced accuracy between them. Recent methods employing contrastive learning neglect potential positives and are decoupled from the clustering objective, leading to biased representations and sub-optimal results. To address these issues, we introduce a unified and unbiased prototype learning framework, namely ProtoGCD, wherein old and new classes are modeled with joint prototypes and unified learning objectives, {enabling unified modeling between old and new classes}. Specifically, we propose a dual-level adaptive pseudo-labeling mechanism to mitigate confirmation bias, together with two regularization terms to collectively help learn more suitable representations for GCD. Moreover, for practical considerations, we devise a criterion to estimate the number of new classes. Furthermore, we extend ProtoGCD to detect unseen outliers, achieving task-level unification. Comprehensive experiments show that ProtoGCD achieves state-of-the-art performance on both generic and fine-grained datasets. The code is available at https://github.com/mashijie1028/ProtoGCD.

The rapid development of universal machine learning interatomic potentials (uMLIPs) has demonstrated the possibility for generalizable learning of the universal potential energy surface. In principle, the accuracy of uMLIPs can be further improved by bridging the model from lower-fidelity datasets to high-fidelity ones. In this work, we analyze the challenge of this transfer learning problem within the CHGNet framework. We show that significant energy scale shifts and poor correlations between GGA and r^2SCAN pose challenges to cross-functional data transferability in uMLIPs. By benchmarking different transfer learning approaches on the MP-r^2SCAN dataset of 0.24 million structures, we demonstrate the importance of elemental energy referencing in the transfer learning of uMLIPs. By comparing the scaling law with and without the pre-training on a low-fidelity dataset, we show that significant data efficiency can still be achieved through transfer learning, even with a target dataset of sub-million structures. We highlight the importance of proper transfer learning and multi-fidelity learning in creating next-generation uMLIPs on high-fidelity data.

Our work presents extensive empirical evidence that layer rotation, i.e. the evolution across training of the cosine distance between each layer's weight vector and its initialization, constitutes an impressively consistent indicator of generalization performance. In particular, larger cosine distances between final and initial weights of each layer consistently translate into better generalization performance of the final model. Interestingly, this relation admits a network independent optimum: training procedures during which all layers' weights reach a cosine distance of 1 from their initialization consistently outperform other configurations -by up to 30% test accuracy. Moreover, we show that layer rotations are easily monitored and controlled (helpful for hyperparameter tuning) and potentially provide a unified framework to explain the impact of learning rate tuning, weight decay, learning rate warmups and adaptive gradient methods on generalization and training speed. In an attempt to explain the surprising properties of layer rotation, we show on a 1-layer MLP trained on MNIST that layer rotation correlates with the degree to which features of intermediate layers have been trained.

Equivariant neural networks have shown improved performance, expressiveness and sample complexity on symmetrical domains. But for some specific symmetries, representations, and choice of coordinates, the most common point-wise activations, such as ReLU, are not equivariant, hence they cannot be employed in the design of equivariant neural networks. The theorem we present in this paper describes all possible combinations of finite-dimensional representations, choice of coordinates and point-wise activations to obtain an exactly equivariant layer, generalizing and strengthening existing characterizations. Notable cases of practical relevance are discussed as corollaries. Indeed, we prove that rotation-equivariant networks can only be invariant, as it happens for any network which is equivariant with respect to connected compact groups. Then, we discuss implications of our findings when applied to important instances of exactly equivariant networks. First, we completely characterize permutation equivariant networks such as Invariant Graph Networks with point-wise nonlinearities and their geometric counterparts, highlighting a plethora of models whose expressive power and performance are still unknown. Second, we show that feature spaces of disentangled steerable convolutional neural networks are trivial representations.

Neural networks efficiently encode learned information within their parameters. Consequently, many tasks can be unified by treating neural networks themselves as input data. When doing so, recent studies demonstrated the importance of accounting for the symmetries and geometry of parameter spaces. However, those works developed architectures tailored to specific networks such as MLPs and CNNs without normalization layers, and generalizing such architectures to other types of networks can be challenging. In this work, we overcome these challenges by building new metanetworks - neural networks that take weights from other neural networks as input. Put simply, we carefully build graphs representing the input neural networks and process the graphs using graph neural networks. Our approach, Graph Metanetworks (GMNs), generalizes to neural architectures where competing methods struggle, such as multi-head attention layers, normalization layers, convolutional layers, ResNet blocks, and group-equivariant linear layers. We prove that GMNs are expressive and equivariant to parameter permutation symmetries that leave the input neural network functions unchanged. We validate the effectiveness of our method on several metanetwork tasks over diverse neural network architectures.

Model overconfidence and poor calibration are common in machine learning and difficult to account for when applying standard empirical risk minimization. In this work, we propose a novel method to alleviate these problems that we call odd-k-out learning (OKO), which minimizes the cross-entropy error for sets rather than for single examples. This naturally allows the model to capture correlations across data examples and achieves both better accuracy and calibration, especially in limited training data and class-imbalanced regimes. Perhaps surprisingly, OKO often yields better calibration even when training with hard labels and dropping any additional calibration parameter tuning, such as temperature scaling. We demonstrate this in extensive experimental analyses and provide a mathematical theory to interpret our findings. We emphasize that OKO is a general framework that can be easily adapted to many settings and a trained model can be applied to single examples at inference time, without significant run-time overhead or architecture changes.

Generalized Category Discovery (GCD) aims to identify a mix of known and novel categories within unlabeled data sets, providing a more realistic setting for image recognition. Essentially, GCD needs to remember existing patterns thoroughly to recognize novel categories. Recent state-of-the-art method SimGCD transfers the knowledge from known-class data to the learning of novel classes through debiased learning. However, some patterns are catastrophically forgot during adaptation and thus lead to poor performance in novel categories classification. To address this issue, we propose a novel learning approach, LegoGCD, which is seamlessly integrated into previous methods to enhance the discrimination of novel classes while maintaining performance on previously encountered known classes. Specifically, we design two types of techniques termed as Local Entropy Regularization (LER) and Dual-views Kullback Leibler divergence constraint (DKL). The LER optimizes the distribution of potential known class samples in unlabeled data, thus ensuring the preservation of knowledge related to known categories while learning novel classes. Meanwhile, DKL introduces Kullback Leibler divergence to encourage the model to produce a similar prediction distribution of two view samples from the same image. In this way, it successfully avoids mismatched prediction and generates more reliable potential known class samples simultaneously. Extensive experiments validate that the proposed LegoGCD effectively addresses the known category forgetting issue across all datasets, eg, delivering a 7.74% and 2.51% accuracy boost on known and novel classes in CUB, respectively. Our code is available at: https://github.com/Cliffia123/LegoGCD.

Matrix multiplication optimization remains a fundamental challenge in computational mathematics. This work introduces a novel approach that discovers matrix multiplication schemes in the ternary field (Z_T), where coefficients are restricted to {-1, 0, 1} to minimize naive additive complexity. The core of the method is a GPU-accelerated meta flip graph algorithm that maintains ternary safety through specialized arithmetic operations and sign symmetry breaking. Key results include new best ranks for the formats 4 times 5 times 12, 5 times 6 times 10, and 6 times 7 times 9, the independent discovery of 32 schemes in Z_T that match known optimal ranks (including 8 previously known only with rational coefficients), and 30 rank improvements in the binary field. The analysis of 164 known schemes shows that 92 can be implemented in Z_T, while 72 could not be found in the ternary field with current methods, defining the current boundaries of this approach. All software, results, and discovered schemes are provided as open-source.

Downsampling layers are crucial building blocks in CNN architectures, which help to increase the receptive field for learning high-level features and reduce the amount of memory/computation in the model. In this work, we study the generalization of the uniform downsampling layer for group equivariant architectures, e.g., G-CNNs. That is, we aim to downsample signals (feature maps) on general finite groups with anti-aliasing. This involves the following: (a) Given a finite group and a downsampling rate, we present an algorithm to form a suitable choice of subgroup. (b) Given a group and a subgroup, we study the notion of bandlimited-ness and propose how to perform anti-aliasing. Notably, our method generalizes the notion of downsampling based on classical sampling theory. When the signal is on a cyclic group, i.e., periodic, our method recovers the standard downsampling of an ideal low-pass filter followed by a subsampling operation. Finally, we conducted experiments on image classification tasks demonstrating that the proposed downsampling operation improves accuracy, better preserves equivariance, and reduces model size when incorporated into G-equivariant networks

OpenAI's Sora highlights the potential of video generation for developing world models that adhere to fundamental physical laws. However, the ability of video generation models to discover such laws purely from visual data without human priors can be questioned. A world model learning the true law should give predictions robust to nuances and correctly extrapolate on unseen scenarios. In this work, we evaluate across three key scenarios: in-distribution, out-of-distribution, and combinatorial generalization. We developed a 2D simulation testbed for object movement and collisions to generate videos deterministically governed by one or more classical mechanics laws. This provides an unlimited supply of data for large-scale experimentation and enables quantitative evaluation of whether the generated videos adhere to physical laws. We trained diffusion-based video generation models to predict object movements based on initial frames. Our scaling experiments show perfect generalization within the distribution, measurable scaling behavior for combinatorial generalization, but failure in out-of-distribution scenarios. Further experiments reveal two key insights about the generalization mechanisms of these models: (1) the models fail to abstract general physical rules and instead exhibit "case-based" generalization behavior, i.e., mimicking the closest training example; (2) when generalizing to new cases, models are observed to prioritize different factors when referencing training data: color > size > velocity > shape. Our study suggests that scaling alone is insufficient for video generation models to uncover fundamental physical laws, despite its role in Sora's broader success. See our project page at https://phyworld.github.io

Machine Learning Force Fields (MLFFs) are a promising alternative to expensive ab initio quantum mechanical molecular simulations. Given the diversity of chemical spaces that are of interest and the cost of generating new data, it is important to understand how MLFFs generalize beyond their training distributions. In order to characterize and better understand distribution shifts in MLFFs, we conduct diagnostic experiments on chemical datasets, revealing common shifts that pose significant challenges, even for large foundation models trained on extensive data. Based on these observations, we hypothesize that current supervised training methods inadequately regularize MLFFs, resulting in overfitting and learning poor representations of out-of-distribution systems. We then propose two new methods as initial steps for mitigating distribution shifts for MLFFs. Our methods focus on test-time refinement strategies that incur minimal computational cost and do not use expensive ab initio reference labels. The first strategy, based on spectral graph theory, modifies the edges of test graphs to align with graph structures seen during training. Our second strategy improves representations for out-of-distribution systems at test-time by taking gradient steps using an auxiliary objective, such as a cheap physical prior. Our test-time refinement strategies significantly reduce errors on out-of-distribution systems, suggesting that MLFFs are capable of and can move towards modeling diverse chemical spaces, but are not being effectively trained to do so. Our experiments establish clear benchmarks for evaluating the generalization capabilities of the next generation of MLFFs. Our code is available at https://tkreiman.github.io/projects/mlff_distribution_shifts/.

Transfer learning with a small amount of target data is an effective and common approach to adapting a pre-trained model to distribution shifts. In some situations, target data labels may be expensive to obtain, so we may only have access to a limited number of target data points. To make the most of a very small target dataset, we propose a lightweight, sample-efficient approach that learns a diverse set of features and adapts to a target distribution by interpolating these features. Our approach, Project and Probe (Pro^2), first learns a linear projection that maps a pre-trained embedding onto orthogonal directions while being predictive of labels in the source dataset. The goal of this step is to learn a variety of predictive features, so that at least some of them remain useful after distribution shift. Pro^2 then learns a linear classifier on top of these projected features using a small target dataset. Theoretically, we find that Pro^2 results in more sample-efficient generalization by inducing a favorable bias-variance tradeoff. Our experiments on four datasets, with multiple distribution shift settings for each, show that Pro^2 improves performance by 5-15% when given limited target data compared to prior methods such as standard linear probing.

Recently, self-supervised learning has attracted great attention, since it only requires unlabeled data for model training. Contrastive learning is one popular method for self-supervised learning and has achieved promising empirical performance. However, the theoretical understanding of its generalization ability is still limited. To this end, we define a kind of (sigma,delta)-measure to mathematically quantify the data augmentation, and then provide an upper bound of the downstream classification error rate based on the measure. It reveals that the generalization ability of contrastive self-supervised learning is related to three key factors: alignment of positive samples, divergence of class centers, and concentration of augmented data. The first two factors are properties of learned representations, while the third one is determined by pre-defined data augmentation. We further investigate two canonical contrastive losses, InfoNCE and cross-correlation, to show how they provably achieve the first two factors. Moreover, we conduct experiments to study the third factor, and observe a strong correlation between downstream performance and the concentration of augmented data.

Finetuning large language models on narrowly harmful datasets can cause them to become emergently misaligned, giving stereotypically `evil' responses across diverse unrelated settings. Concerningly, a pre-registered survey of experts failed to predict this result, highlighting our poor understanding of the inductive biases governing learning and generalisation in LLMs. We use emergent misalignment (EM) as a case study to investigate these inductive biases and find that models can just learn the narrow dataset task, but that the general solution appears to be more stable and more efficient. To establish this, we build on the result that different EM finetunes converge to the same linear representation of general misalignment, which can be used to mediate misaligned behaviour. We find a linear representation of the narrow solution also exists, and can be learned by introducing a KL divergence loss. Comparing these representations reveals that general misalignment achieves lower loss, is more robust to perturbations, and is more influential in the pre-training distribution. This work isolates a concrete representation of general misalignment for monitoring and mitigation. More broadly, it offers a detailed case study and preliminary metrics for investigating how inductive biases shape generalisation in LLMs. We open-source all code, datasets and model finetunes.

Domain shift refers to the well known problem that a model trained in one source domain performs poorly when applied to a target domain with different statistics. {Domain Generalization} (DG) techniques attempt to alleviate this issue by producing models which by design generalize well to novel testing domains. We propose a novel {meta-learning} method for domain generalization. Rather than designing a specific model that is robust to domain shift as in most previous DG work, we propose a model agnostic training procedure for DG. Our algorithm simulates train/test domain shift during training by synthesizing virtual testing domains within each mini-batch. The meta-optimization objective requires that steps to improve training domain performance should also improve testing domain performance. This meta-learning procedure trains models with good generalization ability to novel domains. We evaluate our method and achieve state of the art results on a recent cross-domain image classification benchmark, as well demonstrating its potential on two classic reinforcement learning tasks.

Mechanism-targeted synthetic data is increasingly proposed as a way to steer pretraining toward desirable capabilities, but it remains unclear how such interventions should be evaluated. We study this question for in-context learning (ICL) under matched compute (iso-FLOPs) using Bi-Induct, a lightweight data rewrite that interleaves short directional copy snippets into a natural pretraining stream: forward-copy (induction), backward-copy (anti-induction, as a directional control), or a balanced mix. Across 0.13B-1B decoder-only models, we evaluate (i) few-shot performance on standard LM benchmarks and function-style ICL probes, (ii) head-level copy telemetry, and (iii) held-out perplexity as a guardrail. Bi-Induct reliably increases induction-head activity, but this does not translate into consistent improvements in few-shot generalization: on standard LM benchmarks, Bi-Induct is largely performance-neutral relative to natural-only training, while on function-style probes the 1B natural-only model performs best. Despite explicit backward-copy cues, anti-induction scores remain near zero across scales, revealing a strong forward/backward asymmetry. Targeted ablations show a sharper distinction: removing the top 2% induction heads per layer harms ICL more than matched random ablations, with the largest relative drop occurring in the natural-only models. This indicates that natural-only training produces more centralized, load-bearing induction circuitry, whereas Bi-Induct tends to create more distributed and redundant induction activity. Our main conclusion is that eliciting a mechanism is not the same as making it load-bearing. For data-centric foundation model design, this suggests that synthetic data interventions should be evaluated not only by signature amplification, but by whether they create causally necessary computation while preserving natural-data modeling quality.

Compositional generalization, the ability to recognize familiar parts in novel contexts, is a defining property of intelligent systems. Although modern models are trained on massive datasets, they still cover only a tiny fraction of the combinatorial space of possible inputs, raising the question of what structure representations must have to support generalization to unseen combinations. We formalize three desiderata for compositional generalization under standard training (divisibility, transferability, stability) and show they impose necessary geometric constraints: representations must decompose linearly into per-concept components, and these components must be orthogonal across concepts. This provides theoretical grounding for the Linear Representation Hypothesis: the linear structure widely observed in neural representations is a necessary consequence of compositional generalization. We further derive dimension bounds linking the number of composable concepts to the embedding geometry. Empirically, we evaluate these predictions across modern vision models (CLIP, SigLIP, DINO) and find that representations exhibit partial linear factorization with low-rank, near-orthogonal per-concept factors, and that the degree of this structure correlates with compositional generalization on unseen combinations. As models continue to scale, these conditions predict the representational geometry they may converge to. Code is available at https://github.com/oshapio/necessary-compositionality.

Spherical equivariant graph neural networks (EGNNs) provide a principled framework for learning on three-dimensional molecular and biomolecular systems, where predictions must respect the rotational symmetries inherent in physics. These models extend traditional message-passing GNNs and Transformers by representing node and edge features as spherical tensors that transform under irreducible representations of the rotation group SO(3), ensuring that predictions change in physically meaningful ways under rotations of the input. This guide develops a complete, intuitive foundation for spherical equivariant modeling - from group representations and spherical harmonics, to tensor products, Clebsch-Gordan decomposition, and the construction of SO(3)-equivariant kernels. Building on this foundation, we construct the Tensor Field Network and SE(3)-Transformer architectures and explain how they perform equivariant message-passing and attention on geometric graphs. Through clear mathematical derivations and annotated code excerpts, this guide serves as a self-contained introduction for researchers and learners seeking to understand or implement spherical EGNNs for applications in chemistry, molecular property prediction, protein structure modeling, and generative modeling.

Generative machine learning models can potentially provide direct access to novel and relevant portions of the full chemical space, overcoming the cost of systematic sampling. However, the training of these models generally requires a large amount of data, often precluding the use of expensive high-level ab initio simulations for this task. The generation of coordination compounds of Dy with large magnetic anisotropy represents a topical example, where multireference simulations of large molecules are necessary to perform reliable predictions. Here, we show that a semi-supervised chemically-inspired training-by-proxy of generative variational autoencoders can reduce the cost associated with building a training set from multireference simulations by two orders of magnitude. We illustrate the power of this approach by generating 100s of new organic ligands for Dy(III) pentagonal bipyramidal complexes exhibiting record values of magnetic anisotropy, while starting from datasets as small as 1k multireference calculations. This work thus paves the way to the computational generation of molecules as complex coordination compounds with target electronic and magnetic properties.

Motivated by applications in chemistry and other sciences, we study the expressive power of message-passing neural networks for geometric graphs, whose node features correspond to 3-dimensional positions. Recent work has shown that such models can separate generic pairs of non-isomorphic geometric graphs, though they may fail to separate some rare and complicated instances. However, these results assume a fully connected graph, where each node possesses complete knowledge of all other nodes. In contrast, often, in application, every node only possesses knowledge of a small number of nearest neighbors. This paper shows that generic pairs of non-isomorphic geometric graphs can be separated by message-passing networks with rotation equivariant features as long as the underlying graph is connected. When only invariant intermediate features are allowed, generic separation is guaranteed for generically globally rigid graphs. We introduce a simple architecture, EGENNET, which achieves our theoretical guarantees and compares favorably with alternative architecture on synthetic and chemical benchmarks. Our code is available at https://github.com/yonatansverdlov/E-GenNet.

Humans (e.g., crowdworkers) have a remarkable ability in solving different tasks, by simply reading textual instructions that define them and looking at a few examples. Despite the success of the conventional supervised learning on individual datasets, such models often struggle with generalization across tasks (e.g., a question-answering system cannot solve classification tasks). A long-standing challenge in AI is to build a model that learns a new task by understanding the human-readable instructions that define it. To study this, we introduce NATURAL INSTRUCTIONS, a dataset of 61 distinct tasks, their human-authored instructions, and 193k task instances (input-output pairs). The instructions are obtained from crowdsourcing instructions used to create existing NLP datasets and mapped to a unified schema. Using this meta-dataset, we measure cross-task generalization by training models on seen tasks and measuring generalization to the remaining unseen ones. We adopt generative pre-trained language models to encode task-specific instructions along with input and generate task output. Our results indicate that models benefit from instructions when evaluated in terms of generalization to unseen tasks (19% better for models utilizing instructions). These models, however, are far behind an estimated performance upperbound indicating significant room for more progress in this direction.

As SE(3)-equivariant graph neural networks mature as a core tool for 3D atomistic modeling, improving their efficiency, expressivity, and physical consistency has become a central challenge for large-scale applications. In this work, we introduce EquiformerV3, the third generation of the SE(3)-equivariant graph attention Transformer, designed to advance all three dimensions: efficiency, expressivity, and generality. Building on EquiformerV2, we have the following three key advances. First, we optimize the software implementation, achieving 1.75times speedup. Second, we introduce simple and effective modifications to EquiformerV2, including equivariant merged layer normalization, improved feedforward network hyper-parameters, and attention with smooth radius cutoff. Third, we propose SwiGLU-S^2 activations to incorporate many-body interactions for better theoretical expressivity and to preserve strict equivariance while reducing the complexity of sampling S^2 grids. Together, SwiGLU-S^2 activations and smooth-cutoff attention enable accurate modeling of smoothly varying potential energy surfaces (PES), generalizing EquiformerV3 to tasks requiring energy-conserving simulations and higher-order derivatives of PES. With these improvements, EquiformerV3 trained with the auxiliary task of denoising non-equilibrium structures (DeNS) achieves state-of-the-art results on OC20, OMat24, and Matbench Discovery.

Multimodal large language models (MLLMs) hold significant potential in the medical field, but their capabilities are often limited by insufficient data in certain medical domains, highlighting the need for understanding what kinds of images can be used by MLLMs for generalization. Current research suggests that multi-task training outperforms single-task as different tasks can benefit each other, but they often overlook the internal relationships within these tasks, providing limited guidance on selecting datasets to enhance specific tasks. To analyze this phenomenon, we attempted to employ compositional generalization (CG)-the ability of models to understand novel combinations by recombining learned elements-as a guiding framework. Since medical images can be precisely defined by Modality, Anatomical area, and Task, naturally providing an environment for exploring CG. Therefore, we assembled 106 medical datasets to create Med-MAT for comprehensive experiments. The experiments confirmed that MLLMs can use CG to understand unseen medical images and identified CG as one of the main drivers of the generalization observed in multi-task training. Additionally, further studies demonstrated that CG effectively supports datasets with limited data and delivers consistent performance across different backbones, highlighting its versatility and broad applicability. Med-MAT is publicly available at https://github.com/FreedomIntelligence/Med-MAT.

Optimization and generalization are two essential aspects of statistical machine learning. In this paper, we propose a framework to connect optimization with generalization by analyzing the generalization error based on the optimization trajectory under the gradient flow algorithm. The key ingredient of this framework is the Uniform-LGI, a property that is generally satisfied when training machine learning models. Leveraging the Uniform-LGI, we first derive convergence rates for gradient flow algorithm, then we give generalization bounds for a large class of machine learning models. We further apply our framework to three distinct machine learning models: linear regression, kernel regression, and two-layer neural networks. Through our approach, we obtain generalization estimates that match or extend previous results.

Dataset Distillation aims to compress a large dataset into a small synthetic one while maintaining predictive performance. We show that as different demographic groups exhibit distinct predictive patterns, the distillation process struggles to simultaneously preserve informative signals for all subgroups, regardless of whether group sizes are mildly or severely imbalanced. Consequently, models trained on distilled data can experience substantial performance drops for certain subgroups, leading to fairness gaps. Crucially, these gaps do not disappear by merely correcting group imbalance, since they stem from fundamental mismatches in subgroup predictive patterns rather than from sample-size disparities alone. We therefore formally analyze the interaction between these two sources of bias and cast the solution as identifying a group-imbalance-agnostic barycenter of the predictive information that induces similar representations across all subgroups. By distilling toward this shared aggregate representation, we show that group fairness concerns can be reduced. Our approach is compatible with existing distillation methods, and empirical results show that it substantially reduces bias introduced by dataset distillation.

Data arrives at our senses as a continuous stream, smoothly transforming from one instant to the next. These smooth transformations can be viewed as continuous symmetries of the environment that we inhabit, defining equivalence relations between stimuli over time. In machine learning, neural network architectures that respect symmetries of their data are called equivariant and have provable benefits in terms of generalization ability and sample efficiency. To date, however, equivariance has been considered only for static transformations and feed-forward networks, limiting its applicability to sequence models, such as recurrent neural networks (RNNs), and corresponding time-parameterized sequence transformations. In this work, we extend equivariant network theory to this regime of `flows' -- one-parameter Lie subgroups capturing natural transformations over time, such as visual motion. We begin by showing that standard RNNs are generally not flow equivariant: their hidden states fail to transform in a geometrically structured manner for moving stimuli. We then show how flow equivariance can be introduced, and demonstrate that these models significantly outperform their non-equivariant counterparts in terms of training speed, length generalization, and velocity generalization, on both next step prediction and sequence classification. We present this work as a first step towards building sequence models that respect the time-parameterized symmetries which govern the world around us.

Modeling the energy and forces of atomic systems is a fundamental problem in computational chemistry with the potential to help address many of the world's most pressing problems, including those related to energy scarcity and climate change. These calculations are traditionally performed using Density Functional Theory, which is computationally very expensive. Machine learning has the potential to dramatically improve the efficiency of these calculations from days or hours to seconds. We propose the Spherical Channel Network (SCN) to model atomic energies and forces. The SCN is a graph neural network where nodes represent atoms and edges their neighboring atoms. The atom embeddings are a set of spherical functions, called spherical channels, represented using spherical harmonics. We demonstrate, that by rotating the embeddings based on the 3D edge orientation, more information may be utilized while maintaining the rotational equivariance of the messages. While equivariance is a desirable property, we find that by relaxing this constraint in both message passing and aggregation, improved accuracy may be achieved. We demonstrate state-of-the-art results on the large-scale Open Catalyst dataset in both energy and force prediction for numerous tasks and metrics.

For years, researchers have been devoted to generalizable object perception and manipulation, where cross-category generalizability is highly desired yet underexplored. In this work, we propose to learn such cross-category skills via Generalizable and Actionable Parts (GAParts). By identifying and defining 9 GAPart classes (lids, handles, etc.) in 27 object categories, we construct a large-scale part-centric interactive dataset, GAPartNet, where we provide rich, part-level annotations (semantics, poses) for 8,489 part instances on 1,166 objects. Based on GAPartNet, we investigate three cross-category tasks: part segmentation, part pose estimation, and part-based object manipulation. Given the significant domain gaps between seen and unseen object categories, we propose a robust 3D segmentation method from the perspective of domain generalization by integrating adversarial learning techniques. Our method outperforms all existing methods by a large margin, no matter on seen or unseen categories. Furthermore, with part segmentation and pose estimation results, we leverage the GAPart pose definition to design part-based manipulation heuristics that can generalize well to unseen object categories in both the simulator and the real world. Our dataset, code, and demos are available on our project page.

Data heterogeneity in federated learning, characterized by a significant misalignment between local and global distributions, leads to divergent local optimization directions and hinders global model training. Existing studies mainly focus on optimizing local updates or global aggregation, but these indirect approaches demonstrate instability when handling highly heterogeneous data distributions, especially in scenarios where label skew and domain skew coexist. To address this, we propose a geometry-guided data generation method that centers on simulating the global embedding distribution locally. We first introduce the concept of the geometric shape of an embedding distribution and then address the challenge of obtaining global geometric shapes under privacy constraints. Subsequently, we propose GGEUR, which leverages global geometric shapes to guide the generation of new samples, enabling a closer approximation to the ideal global distribution. In single-domain scenarios, we augment samples based on global geometric shapes to enhance model generalization; in multi-domain scenarios, we further employ class prototypes to simulate the global distribution across domains. Extensive experimental results demonstrate that our method significantly enhances the performance of existing approaches in handling highly heterogeneous data, including scenarios with label skew, domain skew, and their coexistence. Code published at: https://github.com/WeiDai-David/2025CVPR_GGEUR

Learning representations that generalize under distribution shifts is critical for building robust machine learning models. However, despite significant efforts in recent years, algorithmic advances in this direction have been limited. In this work, we seek to understand the fundamental difficulty of out-of-distribution generalization with deep neural networks. We first empirically show that perhaps surprisingly, even allowing a neural network to explicitly fit the representations obtained from a teacher network that can generalize out-of-distribution is insufficient for the generalization of the student network. Then, by a theoretical study of two-layer ReLU networks optimized by stochastic gradient descent (SGD) under a structured feature model, we identify a fundamental yet unexplored feature learning proclivity of neural networks, feature contamination: neural networks can learn uncorrelated features together with predictive features, resulting in generalization failure under distribution shifts. Notably, this mechanism essentially differs from the prevailing narrative in the literature that attributes the generalization failure to spurious correlations. Overall, our results offer new insights into the non-linear feature learning dynamics of neural networks and highlight the necessity of considering inductive biases in out-of-distribution generalization.

Vision-language pre-trained models (VLMs) such as CLIP have demonstrated remarkable zero-shot generalization, and prompt learning has emerged as an efficient alternative to full fine-tuning. However, existing methods often struggle with generalization to novel classes, a phenomenon attributed to overfitting on seen classes and forgetting general knowledge. Furthermore, recent approaches that improve generalization often introduce complex architectures or heavy computational overhead. In this paper, we propose a Multiple Semantic-Guided Context Optimization (MSGCoOp) framework to enhance few-shot generalization while maintaining computational efficiency. Our approach leverages an ensemble of parallel learnable context vectors to capture diverse semantic aspects. To enrich these prompts, we introduce a semantic guidance mechanism that aligns them with comprehensive class descriptions automatically generated by a Large Language Model (LLM). Furthermore, a diversity regularization loss encourages the prompts to learn complementary and orthogonal features, preventing them from collapsing into redundant representations. Extensive experiments on 11 benchmark datasets show that MSGCoOp significantly improves performance on base-to-novel generalization, achieving an average harmonic mean improvement of 1.10\% over the strong KgCoOp baseline. Our method also demonstrates enhanced robustness in cross-domain generalization tasks. Our code is avaliable at: https://github.com/Rain-Bus/MSGCoOp{https://github.com/Rain-Bus/MSGCoOp}.

Effectively leveraging data from multiple quantum-chemical methods is essential for building machine-learned force fields (MLFFs) that are applicable to a wide range of chemical systems. This study systematically investigates two multi-fidelity training strategies, pre-training/fine-tuning and multi-headed training, to elucidate the mechanisms underpinning their success. We identify key factors driving the efficacy of pre-training followed by fine-tuning, but find that internal representations learned during pre-training are inherently method-specific, requiring adaptation of the model backbone during fine-tuning. Multi-headed models offer an extensible alternative, enabling simultaneous training on multiple fidelities. We demonstrate that a multi-headed model learns method-agnostic representations that allow for accurate predictions across multiple label sources. While this approach introduces a slight accuracy compromise compared to sequential fine-tuning, it unlocks new cost-efficient data generation strategies and paves the way towards developing universal MLFFs.

The continued release of new and better image generation models increases the demand for synthetic image detectors. In such a dynamic field, detectors need to be able to generalize widely and be robust to uncontrolled alterations. The present work is motivated by this setting, when looking at the role of time, image transformations and data sources, for detector generalization. In these experiments, none of the evaluated detectors is found universal, but results indicate an ensemble could be. Experiments on data collected in the wild show this task to be more challenging than the one defined by large-scale datasets, pointing to a gap between experimentation and actual practice. Finally, we observe a race equilibrium effect, where better generators lead to better detectors, and vice versa. We hypothesize this pushes the field towards a perpetually close race between generators and detectors.

Graph Neural Networks (GNNs) with equivariant properties have emerged as powerful tools for modeling complex dynamics of multi-object physical systems. However, their generalization ability is limited by the inadequate consideration of physical inductive biases: (1) Existing studies overlook the continuity of transitions among system states, opting to employ several discrete transformation layers to learn the direct mapping between two adjacent states; (2) Most models only account for first-order velocity information, despite the fact that many physical systems are governed by second-order motion laws. To incorporate these inductive biases, we propose the Second-order Equivariant Graph Neural Ordinary Differential Equation (SEGNO). Specifically, we show how the second-order continuity can be incorporated into GNNs while maintaining the equivariant property. Furthermore, we offer theoretical insights into SEGNO, highlighting that it can learn a unique trajectory between adjacent states, which is crucial for model generalization. Additionally, we prove that the discrepancy between this learned trajectory of SEGNO and the true trajectory is bounded. Extensive experiments on complex dynamical systems including molecular dynamics and motion capture demonstrate that our model yields a significant improvement over the state-of-the-art baselines.

Approximate second-order optimization methods often exhibit poorer generalization compared to first-order approaches. In this work, we look into this issue through the lens of the loss landscape and find that existing second-order methods tend to converge to sharper minima compared to SGD. In response, we propose Sassha, a novel second-order method designed to enhance generalization by explicitly reducing sharpness of the solution, while stabilizing the computation of approximate Hessians along the optimization trajectory. In fact, this sharpness minimization scheme is crafted also to accommodate lazy Hessian updates, so as to secure efficiency besides flatness. To validate its effectiveness, we conduct a wide range of standard deep learning experiments where Sassha demonstrates its outstanding generalization performance that is comparable to, and mostly better than, other methods. We provide a comprehensive set of analyses including convergence, robustness, stability, efficiency, and cost.

Auxiliary-Task Learning (ATL) aims to improve the performance of the target task by leveraging the knowledge obtained from related tasks. Occasionally, learning multiple tasks simultaneously results in lower accuracy than learning only the target task, which is known as negative transfer. This problem is often attributed to the gradient conflicts among tasks, and is frequently tackled by coordinating the task gradients in previous works. However, these optimization-based methods largely overlook the auxiliary-target generalization capability. To better understand the root cause of negative transfer, we experimentally investigate it from both optimization and generalization perspectives. Based on our findings, we introduce ForkMerge, a novel approach that periodically forks the model into multiple branches, automatically searches the varying task weights by minimizing target validation errors, and dynamically merges all branches to filter out detrimental task-parameter updates. On a series of auxiliary-task learning benchmarks, ForkMerge outperforms existing methods and effectively mitigates negative transfer.

The generalization mystery in deep learning is the following: Why do over-parameterized neural networks trained with gradient descent (GD) generalize well on real datasets even though they are capable of fitting random datasets of comparable size? Furthermore, from among all solutions that fit the training data, how does GD find one that generalizes well (when such a well-generalizing solution exists)? We argue that the answer to both questions lies in the interaction of the gradients of different examples during training. Intuitively, if the per-example gradients are well-aligned, that is, if they are coherent, then one may expect GD to be (algorithmically) stable, and hence generalize well. We formalize this argument with an easy to compute and interpretable metric for coherence, and show that the metric takes on very different values on real and random datasets for several common vision networks. The theory also explains a number of other phenomena in deep learning, such as why some examples are reliably learned earlier than others, why early stopping works, and why it is possible to learn from noisy labels. Moreover, since the theory provides a causal explanation of how GD finds a well-generalizing solution when one exists, it motivates a class of simple modifications to GD that attenuate memorization and improve generalization. Generalization in deep learning is an extremely broad phenomenon, and therefore, it requires an equally general explanation. We conclude with a survey of alternative lines of attack on this problem, and argue that the proposed approach is the most viable one on this basis.

The development of efficient machine learning models for molecular systems representation is becoming crucial in scientific research. We introduce TensorNet, an innovative O(3)-equivariant message-passing neural network architecture that leverages Cartesian tensor representations. By using Cartesian tensor atomic embeddings, feature mixing is simplified through matrix product operations. Furthermore, the cost-effective decomposition of these tensors into rotation group irreducible representations allows for the separate processing of scalars, vectors, and tensors when necessary. Compared to higher-rank spherical tensor models, TensorNet demonstrates state-of-the-art performance with significantly fewer parameters. For small molecule potential energies, this can be achieved even with a single interaction layer. As a result of all these properties, the model's computational cost is substantially decreased. Moreover, the accurate prediction of vector and tensor molecular quantities on top of potential energies and forces is possible. In summary, TensorNet's framework opens up a new space for the design of state-of-the-art equivariant models.

We show how the Schur-Weyl duality that exists between the partition algebra and the symmetric group results in a stronger theoretical foundation for characterising all of the possible permutation equivariant neural networks whose layers are some tensor power of the permutation representation M_n of the symmetric group S_n. In doing so, we unify two separate bodies of literature, and we correct some of the major results that are now widely quoted by the machine learning community. In particular, we find a basis of matrices for the learnable, linear, permutation equivariant layer functions between such tensor power spaces in the standard basis of M_n by using an elegant graphical representation of a basis of set partitions for the partition algebra and its related vector spaces. Also, we show how we can calculate the number of weights that must appear in these layer functions by looking at certain paths through the McKay quiver for M_n. Finally, we describe how our approach generalises to the construction of neural networks that are equivariant to local symmetries.

Single domain generalization aims to learn a model from a single training domain (source domain) and apply it to multiple unseen test domains (target domains). Existing methods focus on expanding the distribution of the training domain to cover the target domains, but without estimating the domain shift between the source and target domains. In this paper, we propose a new learning paradigm, namely simulate-analyze-reduce, which first simulates the domain shift by building an auxiliary domain as the target domain, then learns to analyze the causes of domain shift, and finally learns to reduce the domain shift for model adaptation. Under this paradigm, we propose a meta-causal learning method to learn meta-knowledge, that is, how to infer the causes of domain shift between the auxiliary and source domains during training. We use the meta-knowledge to analyze the shift between the target and source domains during testing. Specifically, we perform multiple transformations on source data to generate the auxiliary domain, perform counterfactual inference to learn to discover the causal factors of the shift between the auxiliary and source domains, and incorporate the inferred causality into factor-aware domain alignments. Extensive experiments on several benchmarks of image classification show the effectiveness of our method.

Despite extensive studies, the underlying reason as to why overparameterized neural networks can generalize remains elusive. Existing theory shows that common stochastic optimizers prefer flatter minimizers of the training loss, and thus a natural potential explanation is that flatness implies generalization. This work critically examines this explanation. Through theoretical and empirical investigation, we identify the following three scenarios for two-layer ReLU networks: (1) flatness provably implies generalization; (2) there exist non-generalizing flattest models and sharpness minimization algorithms fail to generalize, and (3) perhaps most surprisingly, there exist non-generalizing flattest models, but sharpness minimization algorithms still generalize. Our results suggest that the relationship between sharpness and generalization subtly depends on the data distributions and the model architectures and sharpness minimization algorithms do not only minimize sharpness to achieve better generalization. This calls for the search for other explanations for the generalization of over-parameterized neural networks.

Existing image contrast enhancement methods are typically designed for specific tasks such as under-/over-exposure correction, low-light and backlit image enhancement, etc. The learned models, however, exhibit poor generalization performance across different tasks, even across different datasets of a specific task. It is important to explore whether we can learn a universal and generalized model for various contrast enhancement tasks. In this work, we observe that the common key factor of these tasks lies in the need of exposure and contrast adjustment, which can be well-addressed if high-dynamic range (HDR) inputs are available. We hence collect 46,928 HDR raw images from public sources, and render 328,496 sRGB images to build multi-exposure sequences (MES) and the corresponding pseudo sRGB ground-truths via multi-exposure fusion. Consequently, we train a network to generate an MES from a single sRGB image, followed by training another network to fuse the generated MES into an enhanced image. Our proposed method, namely UNiversal Image Contrast Enhancer (UNICE), is free of costly human labeling. However, it demonstrates significantly stronger generalization performance than existing image contrast enhancement methods across and within different tasks, even outperforming manually created ground-truths in multiple no-reference image quality metrics. The dataset, code and model are available at https://github.com/BeyondHeaven/UNICE.

Domain generalization (DG) aims to learn domain-generalizable models from one or multiple source domains that can perform well in unseen target domains. Despite its recent progress, most existing work suffers from the misalignment between the difficulty level of training samples and the capability of contemporarily trained models, leading to over-fitting or under-fitting in the trained generalization model. We design MoDify, a Momentum Difficulty framework that tackles the misalignment by balancing the seesaw between the model's capability and the samples' difficulties along the training process. MoDify consists of two novel designs that collaborate to fight against the misalignment while learning domain-generalizable models. The first is MoDify-based Data Augmentation which exploits an RGB Shuffle technique to generate difficulty-aware training samples on the fly. The second is MoDify-based Network Optimization which dynamically schedules the training samples for balanced and smooth learning with appropriate difficulty. Without bells and whistles, a simple implementation of MoDify achieves superior performance across multiple benchmarks. In addition, MoDify can complement existing methods as a plug-in, and it is generic and can work for different visual recognition tasks.

Dimensionality reduction is a fundamental task that aims to simplify complex data by reducing its feature dimensionality while preserving essential patterns, with core applications in data analysis and visualisation. To preserve the underlying data structure, multi-dimensional scaling (MDS) methods focus on preserving pairwise dissimilarities, such as distances. They optimise the embedding to have pairwise distances as close as possible to the data dissimilarities. However, the current standard is limited to embedding data in Riemannian manifolds. Motivated by the lack of asymmetry in the Riemannian metric of the embedding space, this paper extends the MDS problem to a natural asymmetric generalisation of Riemannian manifolds called Finsler manifolds. Inspired by Euclidean space, we define a canonical Finsler space for embedding asymmetric data. Due to its simplicity with respect to geodesics, data representation in this space is both intuitive and simple to analyse. We demonstrate that our generalisation benefits from the same theoretical convergence guarantees. We reveal the effectiveness of our Finsler embedding across various types of non-symmetric data, highlighting its value in applications such as data visualisation, dimensionality reduction, directed graph embedding, and link prediction.

We expect the generalization error to improve with more samples from a similar task, and to deteriorate with more samples from an out-of-distribution (OOD) task. In this work, we show a counter-intuitive phenomenon: the generalization error of a task can be a non-monotonic function of the number of OOD samples. As the number of OOD samples increases, the generalization error on the target task improves before deteriorating beyond a threshold. In other words, there is value in training on small amounts of OOD data. We use Fisher's Linear Discriminant on synthetic datasets and deep networks on computer vision benchmarks such as MNIST, CIFAR-10, CINIC-10, PACS and DomainNet to demonstrate and analyze this phenomenon. In the idealistic setting where we know which samples are OOD, we show that these non-monotonic trends can be exploited using an appropriately weighted objective of the target and OOD empirical risk. While its practical utility is limited, this does suggest that if we can detect OOD samples, then there may be ways to benefit from them. When we do not know which samples are OOD, we show how a number of go-to strategies such as data-augmentation, hyper-parameter optimization, and pre-training are not enough to ensure that the target generalization error does not deteriorate with the number of OOD samples in the dataset.

Human visual perception can easily generalize to out-of-distributed visual data, which is far beyond the capability of modern machine learning models. Domain generalization (DG) aims to close this gap, with existing DG methods mainly focusing on the loss function design. In this paper, we propose to explore an orthogonal direction, i.e., the design of the backbone architecture. It is motivated by an empirical finding that transformer-based models trained with empirical risk minimization (ERM) outperform CNN-based models employing state-of-the-art (SOTA) DG algorithms on multiple DG datasets. We develop a formal framework to characterize a network's robustness to distribution shifts by studying its architecture's alignment with the correlations in the dataset. This analysis guides us to propose a novel DG model built upon vision transformers, namely Generalizable Mixture-of-Experts (GMoE). Extensive experiments on DomainBed demonstrate that GMoE trained with ERM outperforms SOTA DG baselines by a large margin. Moreover, GMoE is complementary to existing DG methods and its performance is substantially improved when trained with DG algorithms.

The rapid advancement of generative models has made the detection of AI-generated images a critical challenge for both research and society. Recent works have shown that most state-of-the-art fake image detection methods overfit to their training data and catastrophically fail when evaluated on curated hard test sets with strong distribution shifts. In this work, we argue that it is more principled to learn a tight decision boundary around the real image distribution and treat the fake category as a sink class. To this end, we propose SimLBR, a simple and efficient framework for fake image detection using Latent Blending Regularization (LBR). Our method significantly improves cross-generator generalization, achieving up to +24.85\% accuracy and +69.62\% recall on the challenging Chameleon benchmark. SimLBR is also highly efficient, training orders of magnitude faster than existing approaches. Furthermore, we emphasize the need for reliability-oriented evaluation in fake image detection, introducing risk-adjusted metrics and worst-case estimates to better assess model robustness. All code and models will be released on HuggingFace and GitHub.

Recent advancements in Large Multi-modal Models (LMMs) underscore the importance of scaling by increasing image-text paired data, achieving impressive performance on general tasks. Despite their effectiveness in broad applications, generalist models are primarily trained on web-scale datasets dominated by natural images, resulting in the sacrifice of specialized capabilities for domain-specific tasks that require extensive domain prior knowledge. Moreover, directly integrating expert models tailored for specific domains is challenging due to the representational gap and imbalanced optimization between the generalist model and experts. To address these challenges, we introduce Chimera, a scalable and low-cost multi-modal pipeline designed to boost the ability of existing LMMs with domain-specific experts. Specifically, we design a progressive training strategy to integrate features from expert models into the input of a generalist LMM. To address the imbalanced optimization caused by the well-aligned general visual encoder, we introduce a novel Generalist-Specialist Collaboration Masking (GSCM) mechanism. This results in a versatile model that excels across the chart, table, math, and document domains, achieving state-of-the-art performance on multi-modal reasoning and visual content extraction tasks, both of which are challenging tasks for assessing existing LMMs.

Multi-center positron emission tomography (PET) image synthesis aims at recovering low-dose PET images from multiple different centers. The generalizability of existing methods can still be suboptimal for a multi-center study due to domain shifts, which result from non-identical data distribution among centers with different imaging systems/protocols. While some approaches address domain shifts by training specialized models for each center, they are parameter inefficient and do not well exploit the shared knowledge across centers. To address this, we develop a generalist model that shares architecture and parameters across centers to utilize the shared knowledge. However, the generalist model can suffer from the center interference issue, i.e. the gradient directions of different centers can be inconsistent or even opposite owing to the non-identical data distribution. To mitigate such interference, we introduce a novel dynamic routing strategy with cross-layer connections that routes data from different centers to different experts. Experiments show that our generalist model with dynamic routing (DRMC) exhibits excellent generalizability across centers. Code and data are available at: https://github.com/Yaziwel/Multi-Center-PET-Image-Synthesis.

In recent years, several results in the supervised learning setting suggested that classical statistical learning-theoretic measures, such as VC dimension, do not adequately explain the performance of deep learning models which prompted a slew of work in the infinite-width and iteration regimes. However, there is little theoretical explanation for the success of neural networks beyond the supervised setting. In this paper we argue that, under some distributional assumptions, classical learning-theoretic measures can sufficiently explain generalization for graph neural networks in the transductive setting. In particular, we provide a rigorous analysis of the performance of neural networks in the context of transductive inference, specifically by analysing the generalisation properties of graph convolutional networks for the problem of node classification. While VC Dimension does result in trivial generalisation error bounds in this setting as well, we show that transductive Rademacher complexity can explain the generalisation properties of graph convolutional networks for stochastic block models. We further use the generalisation error bounds based on transductive Rademacher complexity to demonstrate the role of graph convolutions and network architectures in achieving smaller generalisation error and provide insights into when the graph structure can help in learning. The findings of this paper could re-new the interest in studying generalisation in neural networks in terms of learning-theoretic measures, albeit in specific problems.

Developing accurate models for chemical reactors is often challenging due to the complexity of reaction kinetics and process dynamics. Traditional approaches require retraining models for each new system, limiting generalizability and efficiency. In this work, we take a step toward foundation models for chemical reactor modeling by introducing a neural network framework that generalizes across diverse reactor types and rapidly adapts to new chemical processes. Our approach leverages meta-learning to pretrain the model on a broad set of reactor dynamics, enabling efficient adaptation to unseen reactions with minimal data. To further enhance generalizability, we incorporate physics-informed fine-tuning, ensuring physically consistent adaptation to new reactor conditions. Our framework is evaluated across three integer-order fundamental reactor types - continuous stirred tank reactors, batch reactors, and plug flow reactors - demonstrating superior few-shot adaptation compared to conventional data-driven, physics-informed, and transfer learning approaches. By combining meta-learning with physics-informed adaptation, this work lays the foundation for a generalizable modeling framework, advancing the development of foundation models for chemical engineering applications. Source code is available at https://github.com/killingbear999/chemical-reactor-foundation-model.

We introduce `dualGNN', an autoregressive message-passing GNN for sampling fine, regular triangulations (FRTs) of convex polytopes. dualGNN operates on a generalization of the dual graph of a triangulation, with edges labeled by `signed circuits' -- combinatorial invariants from oriented matroid theory which we show are both necessary and sufficient for exposing regularity. The model is independent of the number of points in the polytope and invariant under the polytope's orientation-preserving symmetries (SL(d,Z) ltimes Z^d). When implemented with a certain masking procedure, one can also guarantee that every rollout produces a fine triangulation (in 2D). On unseen polygons with N_pts leq 40, dualGNN is the most uniform FRT sampler we tested, and even a model trained on a single polygon generalizes well to other polygons. The model is small (sim92k parameters), trains in sim7.5 hours on a single consumer GPU, and runs without modification on an M1 MacBook Pro. We apply dualGNN to string theory, uniformly sampling Calabi-Yau threefolds at h^{1,1}=86 and consistent with uniformity at h^{1,1}=128. This is an order of magnitude beyond previous learned methods with a model sim1000times smaller. Code, training scripts, and pretrained models are available at https://github.com/natemacfadden/dualGNN .

Generalist robot policies trained on large-scale datasets such as Open X-Embodiment (OXE) demonstrate strong performance across a wide range of tasks. However, they often struggle to generalize beyond the distribution of their training data. In this paper, we investigate the underlying cause of this limited generalization capability. We identify shortcut learning -- the reliance on task-irrelevant features -- as a key impediment to generalization. Through comprehensive theoretical and empirical analysis, we uncover two primary contributors to shortcut learning: (1) limited diversity within individual sub-datasets, and (2) significant distributional disparities across sub-datasets, leading to dataset fragmentation. These issues arise from the inherent structure of large-scale datasets like OXE, which are typically composed of multiple sub-datasets collected independently across varied environments and embodiments. Our findings provide critical insights into dataset collection strategies that can reduce shortcut learning and enhance the generalization ability of generalist robot policies. Moreover, in scenarios where acquiring new large-scale data is impractical, we demonstrate that carefully selected robotic data augmentation strategies can effectively reduce shortcut learning in existing offline datasets, thereby improving generalization capabilities of generalist robot policies, e.g., pi_0, in both simulation and real-world environments. More information at https://lucky-light-sun.github.io/proj/shortcut-learning-in-grps/.

Recent advancements in Reinforcement Post-Training (RPT) have significantly enhanced the capabilities of Large Reasoning Models (LRMs), sparking increased interest in the generalization of RL-based reasoning. While existing work has primarily focused on investigating its generalization across tasks or modalities, this study proposes a novel cross-linguistic perspective to investigate reasoning generalization. This raises a crucial question: Does the reasoning capability achieved from English RPT effectively transfer to other languages? We address this by systematically evaluating English-centric LRMs on multilingual reasoning benchmarks and introducing a metric to quantify cross-lingual transferability. Our findings reveal that cross-lingual transferability varies significantly across initial model, target language, and training paradigm. Through interventional studies, we find that models with stronger initial English capabilities tend to over-rely on English-specific patterns, leading to diminished cross-lingual generalization. To address this, we conduct a thorough parallel training study. Experimental results yield three key findings: First-Parallel Leap, a substantial leap in performance when transitioning from monolingual to just a single parallel language, and a predictable Parallel Scaling Law, revealing that cross-lingual reasoning transfer follows a power-law with the number of training parallel languages. Moreover, we identify the discrepancy between actual monolingual performance and the power-law prediction as Monolingual Generalization Gap, indicating that English-centric LRMs fail to fully generalize across languages. Our study challenges the assumption that LRM reasoning mirrors human cognition, providing critical insights for the development of more language-agnostic LRMs.

Molecule generation is advancing rapidly in chemical discovery and drug design. Flow matching methods have recently set the state of the art (SOTA) in unconditional molecule generation, surpassing score-based diffusion models. However, diffusion models still lead in property-guided generation. In this work, we introduce PropMolFlow, a novel approach for property-guided molecule generation based on geometry-complete SE(3)-equivariant flow matching. Integrating five different property embedding methods with a Gaussian expansion of scalar properties, PropMolFlow outperforms previous SOTA diffusion models in conditional molecule generation across various properties while preserving the stability and validity of the generated molecules, consistent with its unconditional counterpart. Additionally, it enables faster inference with significantly fewer time steps compared to baseline models. We highlight the importance of validating the properties of generated molecules through DFT calculations performed at the same level of theory as the training data. Specifically, our analysis identifies properties that require DFT validation and others where a pretrained SE(3) geometric vector perceptron regressors provide sufficiently accurate predictions on generated molecules. Furthermore, we introduce a new property metric designed to assess the model's ability to propose molecules with underrepresented property values, assessing its capacity for out-of-distribution generalization. Our findings reveal shortcomings in existing structural metrics, which mistakenly validate open-shell molecules or molecules with invalid valence-charge configurations, underscoring the need for improved evaluation frameworks. Overall, this work paves the way for developing targeted property-guided generation methods, enhancing the design of molecular generative models for diverse applications.

Neural operators have shown promise in learning solution maps of partial differential equations (PDEs), but they often struggle to generalize when test inputs lie outside the training distribution, such as novel initial conditions, unseen PDE coefficients or unseen physics. Prior works address this limitation with large-scale multiple physics pretraining followed by fine-tuning, but this still requires examples from the new dynamics, falling short of true zero-shot generalization. In this work, we propose a method to enhance generalization at test time, i.e., without modifying pretrained weights. Building on DISCO, which provides a dictionary of neural operators trained across different dynamics, we introduce a neural operator splitting strategy that, at test time, searches over compositions of training operators to approximate unseen dynamics. On challenging out-of-distribution tasks including parameter extrapolation and novel combinations of physics phenomena, our approach achieves state-of-the-art zero-shot generalization results, while being able to recover the underlying PDE parameters. These results underscore test-time computation as a key avenue for building flexible, compositional, and generalizable neural operators.

Macro-AUC is the arithmetic mean of the class-wise AUCs in multi-label learning and is commonly used in practice. However, its theoretical understanding is far lacking. Toward solving it, we characterize the generalization properties of various learning algorithms based on the corresponding surrogate losses w.r.t. Macro-AUC. We theoretically identify a critical factor of the dataset affecting the generalization bounds: the label-wise class imbalance. Our results on the imbalance-aware error bounds show that the widely-used univariate loss-based algorithm is more sensitive to the label-wise class imbalance than the proposed pairwise and reweighted loss-based ones, which probably implies its worse performance. Moreover, empirical results on various datasets corroborate our theory findings. To establish it, technically, we propose a new (and more general) McDiarmid-type concentration inequality, which may be of independent interest.

In the classical transformer attention scheme, we are given three n times d size matrices Q, K, V (the query, key, and value tokens), and the goal is to compute a new n times d size matrix D^{-1} exp(QK^top) V where D = diag( exp(QK^top) {bf 1}_n ). In this work, we study a generalization of attention which captures triple-wise correlations. This generalization is able to solve problems about detecting triple-wise connections that were shown to be impossible for transformers. The potential downside of this generalization is that it appears as though computations are even more difficult, since the straightforward algorithm requires cubic time in n. However, we show that in the bounded-entry setting (which arises in practice, and which is well-studied in both theory and practice), there is actually a near-linear time algorithm. More precisely, we show that bounded entries are both necessary and sufficient for quickly performing generalized computations: bullet On the positive side, if all entries of the input matrices are bounded above by o(sqrt[3]{log n}) then we show how to approximate the ``tensor-type'' attention matrix in n^{1+o(1)} time. bullet On the negative side, we show that if the entries of the input matrices may be as large as Omega(sqrt[3]{log n}), then there is no algorithm that runs faster than n^{3-o(1)} (assuming the Strong Exponential Time Hypothesis from fine-grained complexity theory). We also show that our construction, algorithms, and lower bounds naturally generalize to higher-order tensors and correlations. Interestingly, the higher the order of the tensors, the lower the bound on the entries needs to be for an efficient algorithm. Our results thus yield a natural tradeoff between the boundedness of the entries, and order of the tensor one may use for more expressive, efficient attention computation.

Recent advances in Large Reasoning Models (LRMs) trained with Long Chain-of-Thought (Long CoT) reasoning have demonstrated remarkable cross-domain generalization capabilities. However, the underlying mechanisms supporting such transfer remain poorly understood. We hypothesize that cross-domain generalization arises from shared abstract reasoning prototypes -- fundamental reasoning patterns that capture the essence of problems across domains. These prototypes minimize the nuances of the representation, revealing that seemingly diverse tasks are grounded in shared reasoning structures.Based on this hypothesis, we propose ProtoReasoning, a framework that enhances the reasoning ability of LLMs by leveraging scalable and verifiable prototypical representations (Prolog for logical reasoning, PDDL for planning).ProtoReasoning features: (1) an automated prototype construction pipeline that transforms problems into corresponding prototype representations; (2) a comprehensive verification system providing reliable feedback through Prolog/PDDL interpreters; (3) the scalability to synthesize problems arbitrarily within prototype space while ensuring correctness. Extensive experiments show that ProtoReasoning achieves 4.7% improvement over baseline models on logical reasoning (Enigmata-Eval), 6.3% improvement on planning tasks, 4.0% improvement on general reasoning (MMLU) and 1.0% on mathematics (AIME24). Significantly, our ablation studies confirm that learning in prototype space also demonstrates enhanced generalization to structurally similar problems compared to training solely on natural language representations, validating our hypothesis that reasoning prototypes serve as the foundation for generalizable reasoning in large language models.

This large scale study focuses on quantifying what X-rays diagnostic prediction tasks generalize well across multiple different datasets. We present evidence that the issue of generalization is not due to a shift in the images but instead a shift in the labels. We study the cross-domain performance, agreement between models, and model representations. We find interesting discrepancies between performance and agreement where models which both achieve good performance disagree in their predictions as well as models which agree yet achieve poor performance. We also test for concept similarity by regularizing a network to group tasks across multiple datasets together and observe variation across the tasks. All code is made available online and data is publicly available: https://github.com/mlmed/torchxrayvision

Based on the theory of homogeneous spaces we derive geometrically optimal edge attributes to be used within the flexible message-passing framework. We formalize the notion of weight sharing in convolutional networks as the sharing of message functions over point-pairs that should be treated equally. We define equivalence classes of point-pairs that are identical up to a transformation in the group and derive attributes that uniquely identify these classes. Weight sharing is then obtained by conditioning message functions on these attributes. As an application of the theory, we develop an efficient equivariant group convolutional network for processing 3D point clouds. The theory of homogeneous spaces tells us how to do group convolutions with feature maps over the homogeneous space of positions R^3, position and orientations R^3 {times} S^2, and the group SE(3) itself. Among these, R^3 {times} S^2 is an optimal choice due to the ability to represent directional information, which R^3 methods cannot, and it significantly enhances computational efficiency compared to indexing features on the full SE(3) group. We support this claim with state-of-the-art results -- in accuracy and speed -- on five different benchmarks in 2D and 3D, including interatomic potential energy prediction, trajectory forecasting in N-body systems, and generating molecules via equivariant diffusion models.

The advent of the Transformer has led to the development of large language models (LLM), which appear to demonstrate human-like capabilities. To assess the generality of this class of models and a variety of other base neural network architectures to multimodal domains, we evaluated and compared their capacity for multimodal generalization. We introduce a multimodal question-answer benchmark to evaluate three specific types of out-of-distribution (OOD) generalization performance: distractor generalization (generalization in the presence of distractors), systematic compositional generalization (generalization to new task permutations), and productive compositional generalization (generalization to more complex tasks structures). We found that across model architectures (e.g., RNNs, Transformers, Perceivers, etc.), models with multiple attention layers, or models that leveraged cross-attention mechanisms between input domains, fared better. Our positive results demonstrate that for multimodal distractor and systematic generalization, either cross-modal attention or models with deeper attention layers are key architectural features required to integrate multimodal inputs. On the other hand, neither of these architectural features led to productive generalization, suggesting fundamental limitations of existing architectures for specific types of multimodal generalization. These results demonstrate the strengths and limitations of specific architectural components underlying modern neural models for multimodal reasoning. Finally, we provide Generic COG (gCOG), a configurable benchmark with several multimodal generalization splits, for future studies to explore.

Polarization analysis in x-ray spectroscopy provides an orientation dependent sensitivity to local bonding environments. For a cluster of atoms, polarization sensitivity is most often discussed through the lens of point group symmetries. However, this is a discrete, qualitative method of classifying clusters, and it does little to indicate the degree of spectral anisotropy. Here we adopt a random forest model for quantitative prediction of spectral anisotropy. Its input relies on simplified local geometric and chemical information that can be obtained from any crystal structure file. The model is trained on over 10,000 experimentally realized transition metal structures from the Materials Project, with the target being VtC-XES calculated using the real space Green's function code FEFF. We find that the model can strongly predict the degree of spectral anisotropy, with the primary factors being derived from the spatial moments of ligands in a cluster.

Graphs are essential data structures for modeling complex interactions in domains such as social networks, molecular structures, and biological systems. Graph-level tasks, which predict properties or classes for the entire graph, are critical for applications, such as molecular property prediction and subgraph counting. Graph Neural Networks (GNNs) have shown promise in these tasks, but their evaluations are often limited to narrow datasets, tasks, and inconsistent experimental setups, restricting their generalizability. To address these limitations, we propose a unified evaluation framework for graph-level GNNs. This framework provides a standardized setting to evaluate GNNs across diverse datasets, various graph tasks (e.g., graph classification and regression), and challenging scenarios, including noisy, imbalanced, and few-shot graphs. Additionally, we propose a novel GNN model with enhanced expressivity and generalization capabilities. Specifically, we enhance the expressivity of GNNs through a k-path rooted subgraph approach, enabling the model to effectively count subgraphs (e.g., paths and cycles). Moreover, we introduce a unified graph contrastive learning algorithm for graphs across diverse domains, which adaptively removes unimportant edges to augment graphs, thereby significantly improving generalization performance. Extensive experiments demonstrate that our model achieves superior performance against fourteen effective baselines across twenty-seven graph datasets, establishing it as a robust and generalizable model for graph-level tasks.

The equivalence of realizable and agnostic learnability is a fundamental phenomenon in learning theory. With variants ranging from classical settings like PAC learning and regression to recent trends such as adversarially robust learning, it's surprising that we still lack a unified theory; traditional proofs of the equivalence tend to be disparate, and rely on strong model-specific assumptions like uniform convergence and sample compression. In this work, we give the first model-independent framework explaining the equivalence of realizable and agnostic learnability: a three-line blackbox reduction that simplifies, unifies, and extends our understanding across a wide variety of settings. This includes models with no known characterization of learnability such as learning with arbitrary distributional assumptions and more general loss functions, as well as a host of other popular settings such as robust learning, partial learning, fair learning, and the statistical query model. More generally, we argue that the equivalence of realizable and agnostic learning is actually a special case of a broader phenomenon we call property generalization: any desirable property of a learning algorithm (e.g. noise tolerance, privacy, stability) that can be satisfied over finite hypothesis classes extends (possibly in some variation) to any learnable hypothesis class.