Daily Papers

Vision-Language-Action (VLA) foundation models have recently achieved strong progress in embodied intelligence. To reduce policy-call frequency while preserving temporal coherence, most generative policies adopt an action chunk mechanism, executing multiple future actions in an open-loop manner under a fixed action horizon. However, this "predict-then-blindly-execute" paradigm sacrifices closed-loop reactivity: in contact-rich physical interactions, even small local perturbations can rapidly amplify within the open-loop blind spot, leading to compounding errors and ultimately task failure. To address this limitation, we propose VLA-Corrector, a lightweight corrective inference framework for action-chunked VLA policies. Without modifying the backbone policy weights, VLA-Corrector introduces a lightweight Latent-space Vision Monitor (LVM) that continuously compares predicted and actual visual feature evolution, enabling online detection of visual dynamics deviations. Once persistent deviation is detected, the system triggers a truncation event, discards the remaining stale actions, and invokes corrective replanning via Online Gradient Guidance (OGG). The detect-and-correct mechanism of VLA-Corrector naturally induces an event-triggered adaptive action horizon: it preserves long-horizon execution when the current chunk remains reliable, and invokes short-horizon corrective replanning when execution begins to drift. In doing so, VLA-Corrector mitigates the trade-off imposed by static horizons between execution robustness and policy-call frequency. It can be integrated into different VLA models without further retraining the VLA backbone, interrupting compounding errors while preserving much of the efficiency benefit of action chunking and substantially improving robustness in long-horizon, contact-rich robotic manipulation tasks.

While current Behavior Foundation Models (BFMs) provide robust control priors for humanoids, they only execute pre-defined reference motions. As a result, they are vulnerable to environmental shifts and incapable of reactive whole-body coordination. Naively cascading them with generative motion planners fails to achieve true reactivity, as inevitable tracking discrepancies induce fatal cumulative exposure bias. To bridge this gap, we propose ReactiveBFM, a real-time closed-loop planning-control framework. At its core, we effectively mitigate exposure bias via a scheduled prefix sampling curriculum, forcing the generative planner to actively learn error-recovery behaviors from imperfect physical states rather than ground-truth trajectories. Systematically, to reconcile the severe latency mismatch between auto-regressive planning and high-frequency tracking, we introduce an asynchronous replanning mechanism. Combined with trajectory chunking to temporally ensemble spatial references, our system guarantees spatio-temporally fluid execution without physical jitter. Deployed on the Unitree G1 humanoid, ReactiveBFM demonstrates unprecedented physical agility across a vast repertoire of text-conditioned closed-loop motions. Notably, ReactiveBFM achieves zero-shot moving target reaching, showcasing intricate whole-body coordination and on-the-fly replanning. In sim-to-sim benchmarking under severe perturbations, ReactiveBFM achieves a 93.1% success rate, significantly outperforming cascaded open-loop baselines by 28.6%.

In this paper, a novel machine learning derived control performance assessment (CPA) classification system is proposed. It is dedicated for a wide class of PID-based control industrial loops with processes exhibiting dynamical properties close to second order plus delay time (SOPDT). The proposed concept is very general and easy to configure to distinguish between acceptable and poor closed loop performance. This approach allows for determining the best (but also robust and practically achievable) closed loop performance based on very popular and intuitive closed loop quality factors. Training set can be automatically derived off-line using a number of different, diverse control performance indices (CPIs) used as discriminative features of the assessed control system. The proposed extended set of CPIs is discussed with comprehensive performance assessment of different machine learning based classification methods and practical application of the suggested solution. As a result, a general-purpose CPA system is derived that can be immediately applied in practice without any preliminary or additional learning stage during normal closed loop operation. It is verified by practical application to assess the control system for a laboratory heat exchange and distribution setup.

Closed-loop brain stimulation refers to capturing neurophysiological measures such as electroencephalography (EEG), quickly identifying neural events of interest, and producing auditory, magnetic or electrical stimulation so as to interact with brain processes precisely. It is a promising new method for fundamental neuroscience and perhaps for clinical applications such as restoring degraded memory function; however, existing tools are expensive, cumbersome, and offer limited experimental flexibility. In this article, we propose the Portiloop, a deep learning-based, portable and low-cost closed-loop stimulation system able to target specific brain oscillations. We first document open-hardware implementations that can be constructed from commercially available components. We also provide a fast, lightweight neural network model and an exploration algorithm that automatically optimizes the model hyperparameters to the desired brain oscillation. Finally, we validate the technology on a challenging test case of real-time sleep spindle detection, with results comparable to off-line expert performance on the Massive Online Data Annotation spindle dataset (MODA; group consensus). Software and plans are available to the community as an open science initiative to encourage further development and advance closed-loop neuroscience research.

With the rise of vision-language models (VLM), their application for autonomous driving (VLM4AD) has gained significant attention. Meanwhile, in autonomous driving, closed-loop evaluation has become widely recognized as a more reliable validation method than open-loop evaluation, as it can evaluate the performance of the model under cumulative errors and out-of-distribution inputs. However, existing VLM4AD benchmarks evaluate the model`s scene understanding ability under open-loop, i.e., via static question-answer (QA) dataset. This kind of evaluation fails to assess the VLMs performance under out-of-distribution states rarely appeared in the human collected datasets.To this end, we present Bench2Drive-VL, an extension of Bench2Drive that brings closed-loop evaluation to VLM-based driving, which introduces: (1) DriveCommenter, a closed-loop generator that automatically generates diverse, behavior-grounded question-answer pairs for all driving situations in CARLA,including severe off-route and off-road deviations previously unassessable in simulation. (2) A unified protocol and interface that allows modern VLMs to be directly plugged into the Bench2Drive closed-loop environment to compare with traditional agents. (3) A flexible reasoning and control framework, supporting multi-format visual inputs and configurable graph-based chain-of-thought execution. (4) A complete development ecosystem. Together, these components form a comprehensive closed-loop benchmark for VLM4AD. All codes and annotated datasets are open sourced.

Closed-loop simulation is a core component of autonomous vehicle (AV) development, enabling scalable testing, training, and safety validation before real-world deployment. Neural scene reconstruction converts driving logs into interactive 3D environments for simulation, but it does not produce complete 3D object assets required for agent manipulation and large-viewpoint novel-view synthesis. To address this challenge, we present Asset Harvester, an image-to-3D model and end-to-end pipeline that converts sparse, in-the-wild object observations from real driving logs into complete, simulation-ready assets. Rather than relying on a single model component, we developed a system-level design for real-world AV data that combines large-scale curation of object-centric training tuples, geometry-aware preprocessing across heterogeneous sensors, and a robust training recipe that couples sparse-view-conditioned multiview generation with 3D Gaussian lifting. Within this system, SparseViewDiT is explicitly designed to address limited-angle views and other real-world data challenges. Together with hybrid data curation, augmentation, and self-distillation, this system enables scalable conversion of sparse AV object observations into reusable 3D assets.

Augmenting Large Language Models (LLMs) with external tools enables them to execute complex, multi-step tasks. However, tool learning is hampered by the static synthetic data pipelines where data generation and model training are executed as two separate, non-interactive processes. This approach fails to adaptively focus on a model's specific weaknesses and allows noisy labels to persist, degrading training efficiency. We introduce LoopTool, a fully automated, model-aware data evolution framework that closes this loop by tightly integrating data synthesis and model training. LoopTool iteratively refines both the data and the model through three synergistic modules: (1) Greedy Capability Probing (GCP) diagnoses the model's mastered and failed capabilities; (2) Judgement-Guided Label Verification (JGLV) uses an open-source judge model to find and correct annotation errors, progressively purifying the dataset; and (3) Error-Driven Data Expansion (EDDE) generates new, challenging samples based on identified failures. This closed-loop process operates within a cost-effective, open-source ecosystem, eliminating dependence on expensive closed-source APIs. Experiments show that our 8B model trained with LoopTool significantly surpasses its 32B data generator and achieves new state-of-the-art results on the BFCL-v3 and ACEBench benchmarks for its scale. Our work demonstrates that closed-loop, self-refining data pipelines can dramatically enhance the tool-use capabilities of LLMs.

End-to-end autonomous driving research currently faces a critical challenge in bridging the gap between open-loop training and closed-loop deployment. Current approaches are trained to predict trajectories in an open-loop environment, which struggle with quick reactions to other agents in closed-loop environments and risk generating kinematically infeasible plans due to the gap between open-loop training and closed-loop driving. In this paper, we introduce Hydra-NeXt, a novel multi-branch planning framework that unifies trajectory prediction, control prediction, and a trajectory refinement network in one model. Unlike current open-loop trajectory prediction models that only handle general-case planning, Hydra-NeXt further utilizes a control decoder to focus on short-term actions, which enables faster responses to dynamic situations and reactive agents. Moreover, we propose the Trajectory Refinement module to augment and refine the planning decisions by effectively adhering to kinematic constraints in closed-loop environments. This unified approach bridges the gap between open-loop training and closed-loop driving, demonstrating superior performance of 65.89 Driving Score (DS) and 48.20% Success Rate (SR) on the Bench2Drive dataset without relying on external experts for data collection. Hydra-NeXt surpasses the previous state-of-the-art by 22.98 DS and 17.49 SR, marking a significant advancement in autonomous driving. Code will be available at https://github.com/woxihuanjiangguo/Hydra-NeXt.

Existing evaluation paradigms for Autonomous Vehicles (AVs) face critical limitations. Real-world evaluation is often challenging due to safety concerns and a lack of reproducibility, whereas closed-loop simulation can face insufficient realism or high computational costs. Open-loop evaluation, while being efficient and data-driven, relies on metrics that generally overlook compounding errors. In this paper, we propose pseudo-simulation, a novel paradigm that addresses these limitations. Pseudo-simulation operates on real datasets, similar to open-loop evaluation, but augments them with synthetic observations generated prior to evaluation using 3D Gaussian Splatting. Our key idea is to approximate potential future states the AV might encounter by generating a diverse set of observations that vary in position, heading, and speed. Our method then assigns a higher importance to synthetic observations that best match the AV's likely behavior using a novel proximity-based weighting scheme. This enables evaluating error recovery and the mitigation of causal confusion, as in closed-loop benchmarks, without requiring sequential interactive simulation. We show that pseudo-simulation is better correlated with closed-loop simulations (R^2=0.8) than the best existing open-loop approach (R^2=0.7). We also establish a public leaderboard for the community to benchmark new methodologies with pseudo-simulation. Our code is available at https://github.com/autonomousvision/navsim.

Benchmarking vision-based driving policies is challenging. On one hand, open-loop evaluation with real data is easy, but these results do not reflect closed-loop performance. On the other, closed-loop evaluation is possible in simulation, but is hard to scale due to its significant computational demands. Further, the simulators available today exhibit a large domain gap to real data. This has resulted in an inability to draw clear conclusions from the rapidly growing body of research on end-to-end autonomous driving. In this paper, we present NAVSIM, a middle ground between these evaluation paradigms, where we use large datasets in combination with a non-reactive simulator to enable large-scale real-world benchmarking. Specifically, we gather simulation-based metrics, such as progress and time to collision, by unrolling bird's eye view abstractions of the test scenes for a short simulation horizon. Our simulation is non-reactive, i.e., the evaluated policy and environment do not influence each other. As we demonstrate empirically, this decoupling allows open-loop metric computation while being better aligned with closed-loop evaluations than traditional displacement errors. NAVSIM enabled a new competition held at CVPR 2024, where 143 teams submitted 463 entries, resulting in several new insights. On a large set of challenging scenarios, we observe that simple methods with moderate compute requirements such as TransFuser can match recent large-scale end-to-end driving architectures such as UniAD. Our modular framework can potentially be extended with new datasets, data curation strategies, and metrics, and will be continually maintained to host future challenges. Our code is available at https://github.com/autonomousvision/navsim.

Central to our understanding of chemical reactivity is the principle of mass conservation, which is fundamental for ensuring physical consistency, balancing equations, and guiding reaction design. However, data-driven computational models for tasks such as reaction product prediction rarely abide by this most basic constraint. In this work, we recast the problem of reaction prediction as a problem of electron redistribution using the modern deep generative framework of flow matching. Our model, FlowER, overcomes limitations inherent in previous approaches by enforcing exact mass conservation, thereby resolving hallucinatory failure modes, recovering mechanistic reaction sequences for unseen substrate scaffolds, and generalizing effectively to out-of-domain reaction classes with extremely data-efficient fine-tuning. FlowER additionally enables estimation of thermodynamic or kinetic feasibility and manifests a degree of chemical intuition in reaction prediction tasks. This inherently interpretable framework represents a significant step in bridging the gap between predictive accuracy and mechanistic understanding in data-driven reaction outcome prediction.

Vision-Language-Action (VLA) models have demonstrated significant potential for embodied decision-making; however, their application in complex chemical laboratory automation remains restricted by limited long-horizon reasoning and the absence of persistent experience accumulation. Existing frameworks typically treat planning and execution as decoupled processes, often failing to consolidate successful strategies, which results in inefficient trial-and-error in multi-stage protocols. In this paper, we propose ChemBot, a dual-layer, closed-loop framework that integrates an autonomous AI agent with a progress-aware VLA model (Skill-VLA) for hierarchical task decomposition and execution. ChemBot utilizes a dual-layer memory architecture to consolidate successful trajectories into retrievable assets, while a Model Context Protocol (MCP) server facilitates efficient sub-agent and tool orchestration. To address the inherent limitations of VLA models, we further implement a future-state-based asynchronous inference mechanism to mitigate trajectory discontinuities. Extensive experiments on collaborative robots demonstrate that ChemBot achieves superior operational safety, precision, and task success rates compared to existing VLA baselines in complex, long-horizon chemical experimentation.

Automatic detection and prevention of open-set failures are crucial in closed-loop robotic systems. Recent studies often struggle to simultaneously identify unexpected failures reactively after they occur and prevent foreseeable ones proactively. To this end, we propose Code-as-Monitor (CaM), a novel paradigm leveraging the vision-language model (VLM) for both open-set reactive and proactive failure detection. The core of our method is to formulate both tasks as a unified set of spatio-temporal constraint satisfaction problems and use VLM-generated code to evaluate them for real-time monitoring. To enhance the accuracy and efficiency of monitoring, we further introduce constraint elements that abstract constraint-related entities or their parts into compact geometric elements. This approach offers greater generality, simplifies tracking, and facilitates constraint-aware visual programming by leveraging these elements as visual prompts. Experiments show that CaM achieves a 28.7% higher success rate and reduces execution time by 31.8% under severe disturbances compared to baselines across three simulators and a real-world setting. Moreover, CaM can be integrated with open-loop control policies to form closed-loop systems, enabling long-horizon tasks in cluttered scenes with dynamic environments.

Due to the high efficiency and less weather dependency, autonomous greenhouses provide an ideal solution to meet the increasing demand for fresh food. However, managers are faced with some challenges in finding appropriate control strategies for crop growth, since the decision space of the greenhouse control problem is an astronomical number. Therefore, an intelligent closed-loop control framework is highly desired to generate an automatic control policy. As a powerful tool for optimal control, reinforcement learning (RL) algorithms can surpass human beings' decision-making and can also be seamlessly integrated into the closed-loop control framework. However, in complex real-world scenarios such as agricultural automation control, where the interaction with the environment is time-consuming and expensive, the application of RL algorithms encounters two main challenges, i.e., sample efficiency and safety. Although model-based RL methods can greatly mitigate the efficiency problem of greenhouse control, the safety problem has not got too much attention. In this paper, we present a model-based robust RL framework for autonomous greenhouse control to meet the sample efficiency and safety challenges. Specifically, our framework introduces an ensemble of environment models to work as a simulator and assist in policy optimization, thereby addressing the low sample efficiency problem. As for the safety concern, we propose a sample dropout module to focus more on worst-case samples, which can help improve the adaptability of the greenhouse planting policy in extreme cases. Experimental results demonstrate that our approach can learn a more effective greenhouse planting policy with better robustness than existing methods.

Scientific discovery is a closed-loop process in which hypotheses guide data acquisition and observations refine the hypothesis space. Yet most approaches reduce discovery to supervised learning over fixed datasets, where limited observations can support multiple plausible mechanisms that fit locally but fail to generalize. Thus, the key challenge is selecting informative observations to resolve uncertainty, shifting the focus from static inference to adaptive data acquisition. To address this, we propose LLM-AutoSciLab, a closed-loop framework that couples hypothesis generation with hypothesis-conditioned experiment selection and mechanism refinement. Rather than fitting models to passively collected data, LLM-AutoSciLab iteratively proposes plausible hypotheses, selects informative experiments to distinguish or refine them, and updates its state using the resulting evidence. To evaluate dynamic, closed-loop scientific discovery with active data acquisition, we introduce ActiveSciBench, comprising two datasets: ActiveSciBench-Chem with 57 enzyme-kinetics tasks and ActiveSciBench-GRN with 45 gene-regulatory-network tasks. These datasets model discovery as a budget-constrained process requiring adaptive experiment design, variable selection, and recovery of true mechanisms. Across NewtonBench, ActiveSciBench-Chem, and ActiveSciBench-GRN, LLM-AutoSciLab outperforms prior methods, achieving 67.6% and 35.1% symbolic accuracy on NewtonBench and ActiveSciBench-Chem, respectively, and 31.1% exact graph recovery on ActiveSciBench-GRN. Moreover, hypothesis-guided experimentation is 2-5x more sample-efficient than the strongest competing baselines. Code and data are available at: https://github.com/scientific-discovery/LLM-AutoSciLab

Existing end-to-end autonomous driving (AD) algorithms typically follow the Imitation Learning (IL) paradigm, which faces challenges such as causal confusion and the open-loop gap. In this work, we establish a 3DGS-based closed-loop Reinforcement Learning (RL) training paradigm. By leveraging 3DGS techniques, we construct a photorealistic digital replica of the real physical world, enabling the AD policy to extensively explore the state space and learn to handle out-of-distribution scenarios through large-scale trial and error. To enhance safety, we design specialized rewards that guide the policy to effectively respond to safety-critical events and understand real-world causal relationships. For better alignment with human driving behavior, IL is incorporated into RL training as a regularization term. We introduce a closed-loop evaluation benchmark consisting of diverse, previously unseen 3DGS environments. Compared to IL-based methods, RAD achieves stronger performance in most closed-loop metrics, especially 3x lower collision rate. Abundant closed-loop results are presented at https://hgao-cv.github.io/RAD.

Continuous-time neural processes are performant sequential decision-makers that are built by differential equations (DE). However, their expressive power when they are deployed on computers is bottlenecked by numerical DE solvers. This limitation has significantly slowed down the scaling and understanding of numerous natural physical phenomena such as the dynamics of nervous systems. Ideally, we would circumvent this bottleneck by solving the given dynamical system in closed form. This is known to be intractable in general. Here, we show it is possible to closely approximate the interaction between neurons and synapses -- the building blocks of natural and artificial neural networks -- constructed by liquid time-constant networks (LTCs) efficiently in closed-form. To this end, we compute a tightly-bounded approximation of the solution of an integral appearing in LTCs' dynamics, that has had no known closed-form solution so far. This closed-form solution substantially impacts the design of continuous-time and continuous-depth neural models; for instance, since time appears explicitly in closed-form, the formulation relaxes the need for complex numerical solvers. Consequently, we obtain models that are between one and five orders of magnitude faster in training and inference compared to differential equation-based counterparts. More importantly, in contrast to ODE-based continuous networks, closed-form networks can scale remarkably well compared to other deep learning instances. Lastly, as these models are derived from liquid networks, they show remarkable performance in time series modeling, compared to advanced recurrent models.

Optimal operation of chemical processes is vital for energy, resource, and cost savings in chemical engineering. The problem of optimal operation can be tackled with reinforcement learning, but traditional reinforcement learning methods face challenges due to hard constraints related to quality and safety that must be strictly satisfied, and the large amount of required training data. Chemical processes often cannot provide sufficient experimental data, and while detailed dynamic models can be an alternative, their complexity makes it computationally intractable to generate the needed data. Optimal control methods, such as model predictive control, also struggle with the complexity of the underlying dynamic models. Consequently, many chemical processes rely on manually defined operation recipes combined with simple linear controllers, leading to suboptimal performance and limited flexibility. In this work, we propose a novel approach that leverages expert knowledge embedded in operation recipes. By using reinforcement learning to optimize the parameters of these recipes and their underlying linear controllers, we achieve an optimized operation recipe. This method requires significantly less data, handles constraints more effectively, and is more interpretable than traditional reinforcement learning methods due to the structured nature of the recipes. We demonstrate the potential of our approach through simulation results of an industrial batch polymerization reactor, showing that it can approach the performance of optimal controllers while addressing the limitations of existing methods.

Inverse materials design starts from target functionality and searches for structures that can realize it. Its value in closed-loop discovery depends not only on prediction performance, but also on whether expensive first-principles results are independently validated, provenance-recorded, and admitted as feedback only when evidence is sufficient. This is especially important for composite properties such as carrier mobility, where a final scalar value hides intermediate quantities, fit quality, convergence history, and workflow assumptions. Here we present InvDesMobility, a reliability-gated first-principles feedback framework that integrates multi-agent automated DFT, evidence stratification, generative structure proposal, acquisition ranking, and auditable release. Using 516 2DMatPedia-derived candidates, the workflow produced 280 QC-passed materials and 573 retained carrier-direction seed channels after channel-level reliability gating. These records were split into two feedback objects: relaxed structures updated the generative model, while retained mobility channels trained the acquisition model and set validation priority. Over multiple iterations, InvDesMobility screened 2.4 x 10^6 structures, submitted 102 candidates for DFT validation, and retained 86 reliability-gated generated channels across 41 formulas. Overall, the main contribution is not a fixed list of high-mobility materials, but a transferable feedback contract that makes closed-loop inverse design both useful and auditable when learning from expensive calculated properties. All source data, retained feedback records, and workflows are available at https://github.com/DreamLufei/invDesMobility, with an accompanying evidence website at https://dreamlufei.github.io/invDesMobility/.

The vulnerability of artificial intelligence (AI) and machine learning (ML) against adversarial disturbances and attacks significantly restricts their applicability in safety-critical systems including cyber-physical systems (CPS) equipped with neural network components at various stages of sensing and control. This paper addresses the reachable set estimation and safety verification problems for dynamical systems embedded with neural network components serving as feedback controllers. The closed-loop system can be abstracted in the form of a continuous-time sampled-data system under the control of a neural network controller. First, a novel reachable set computation method in adaptation to simulations generated out of neural networks is developed. The reachability analysis of a class of feedforward neural networks called multilayer perceptrons (MLP) with general activation functions is performed in the framework of interval arithmetic. Then, in combination with reachability methods developed for various dynamical system classes modeled by ordinary differential equations, a recursive algorithm is developed for over-approximating the reachable set of the closed-loop system. The safety verification for neural network control systems can be performed by examining the emptiness of the intersection between the over-approximation of reachable sets and unsafe sets. The effectiveness of the proposed approach has been validated with evaluations on a robotic arm model and an adaptive cruise control system.

In this work, we propose a framework to learn feedback control policies with guarantees on closed-loop generalization and adversarial robustness. These policies are learned directly from expert demonstrations, contained in a dataset of state-control input pairs, without any prior knowledge of the task and system model. We use a Lipschitz-constrained loss minimization scheme to learn feedback policies with certified closed-loop robustness, wherein the Lipschitz constraint serves as a mechanism to tune the generalization performance and robustness to adversarial disturbances. Our analysis exploits the Lipschitz property to obtain closed-loop guarantees on generalization and robustness of the learned policies. In particular, we derive a finite sample bound on the policy learning error and establish robust closed-loop stability under the learned control policy. We also derive bounds on the closed-loop regret with respect to the expert policy and the deterioration of closed-loop performance under bounded (adversarial) disturbances to the state measurements. Numerical results validate our analysis and demonstrate the effectiveness of our robust feedback policy learning framework. Finally, our results suggest the existence of a potential tradeoff between nominal closed-loop performance and adversarial robustness, and that improvements in nominal closed-loop performance can only be made at the expense of robustness to adversarial perturbations.

We consider funnel control for linear infinite-dimensional systems that are impedance passive, meaning that they satisfy an energy balance in which the stored energy equals the squared norm of the state and the supplied power is the inner product of input and output. For the analysis we employ the system node approach, which offers a unified framework for infinite-dimensional systems with boundary and distributed control and observation. The resulting closed-loop dynamics are governed by a nonlinear evolution equation; we establish its solvability and hence the applicability of funnel control to this class. The applicability is illustrated by an Euler-Bernoulli beam, which is studied in two distinct scenarios: once with boundary control and once with distributed control.

The principle of detailed balance states that in equilibrium each elementary process is equilibrated by its reverse process. For many real physico-chemical complex systems (e.g. homogeneous combustion, heterogeneous catalytic oxidation, most enzyme reactions etc), detailed mechanisms include both reversible and irreversible reactions. In this case, the principle of detailed balance cannot be applied directly. We represent irreversible reactions as limits of reversible steps and obtain the principle of detailed balance for complex mechanisms with some irreversible elementary processes. We proved two consequences of the detailed balance for these mechanisms: the structural condition and the algebraic condition that form together the extended form of detailed balance. The algebraic condition is the principle of detailed balance for the reversible part. The structural condition is: the convex hull of the stoichiometric vectors of the irreversible reactions has empty intersection with the linear span of the stoichiometric vectors of the reversible reaction. Physically, this means that the irreversible reactions cannot be included in oriented pathways. The systems with the extended form of detailed balance are also the limits of the reversible systems with detailed balance when some of the equilibrium concentrations (or activities) tend to zero. Surprisingly, the structure of the limit reaction mechanism crucially depends on the relative speeds of this tendency to zero.

We present a vector-based method to balance chemical reactions. The algorithm builds candidates in a deterministic way, removes duplicates, and always prints coefficients in the lowest whole-number form. For redox cases, electrons and protons/hydroxide are treated explicitly, so both mass and charge are balanced. We also outline the basic principles of the vector formulation of stoichiometry, interpreting reactions as integer vectors in composition space, this geometric view supports compact visualizations of reagent-product interactions and helps surface distinct reaction families. The method enumerates valid balances for arbitrary user-specified species lists without special-case balancing rules or symbolic tricks, and it provides a clean foundation for developing new algorithmic variants (e.g., alternative objectives or constraints). On representative examples (neutralization, double displacement, decomposition, classical redox, small multicomponent sets) and a negative control, the method produced correct integer balances. When multiple balances exist, we report a canonical one - minimizing the total coefficient sum with a simple tie-breaker - without claiming global optimality beyond the solutions the search enumerates. The procedure applies per reaction and extends to reaction networks via consistent per-reaction application. We do not report runtimes, broader benchmarking and code/data release are planned.

Scientific discovery has long been constrained by human limitations in expertise, physical capability, and sleep cycles. The recent rise of AI scientists and automated laboratories has accelerated both the cognitive and operational aspects of research. However, key limitations persist: AI systems are often confined to virtual environments, while automated laboratories lack the flexibility and autonomy to adaptively test new hypotheses in the physical world. Recent advances in embodied AI, such as generalist robot foundation models, diffusion-based action policies, fine-grained manipulation learning, and sim-to-real transfer, highlight the promise of integrating cognitive and embodied intelligence. This convergence opens the door to closed-loop systems that support iterative, autonomous experimentation and the possibility of serendipitous discovery. In this position paper, we propose the paradigm of Intelligent Science Laboratories (ISLs): a multi-layered, closed-loop framework that deeply integrates cognitive and embodied intelligence. ISLs unify foundation models for scientific reasoning, agent-based workflow orchestration, and embodied agents for robust physical experimentation. We argue that such systems are essential for overcoming the current limitations of scientific discovery and for realizing the full transformative potential of AI-driven science.

The paper has two goals: It presents basic ideas, notions, and methods for reduction of reaction kinetics models: quasi-steady-state, quasi-equilibrium, slow invariant manifolds, and limiting steps. It describes briefly the current state of the art and some latest achievements in the broad area of model reduction in chemical and biochemical kinetics, including new results in methods of invariant manifolds, computation singular perturbation, bottleneck methods, asymptotology, tropical equilibration, and reaction mechanism skeletonisation.

Traditional robot programming is challenging: it requires orchestrating multimodal perception, managing physical contact dynamics, and handling diverse configurations and execution failures. We introduce ASPIRE (Agentic Skill Programming through Iterative Robot Exploration), a continual learning system that autonomously writes and refines robot control programs in a code-as-policy paradigm while compounding experience into a reusable skill library. ASPIRE discovers skills that persist across tasks, simulation and real-world settings, and embodiments. It operates in an open-ended loop with three components: (1) a closed-loop robot execution engine that exposes fine-grained multimodal traces, enabling autonomous failure diagnosis, repair synthesis, and validation; (2) a continually expanding skill library that distills validated fixes into reusable, transferable knowledge; and (3) evolutionary search that generates diverse task sequences and control programs to explore beyond single-trajectory refinement. ASPIRE surpasses prior methods by up to 77% on LIBERO-Pro manipulation under perturbation, 72% on Robosuite bimanual handover, and 32% on BEHAVIOR-1K long-horizon household tasks. Its accumulated library also enables zero-shot generalization to unseen long-horizon tasks: on LIBERO-Pro Long, ASPIRE achieves 31% success versus 4% for prior methods despite their use of test-time reasoning and retries. Finally, simulation-discovered skills provide initial evidence of sim-to-real transfer, substantially reducing real-robot programming effort across different embodiments and robot APIs.

To stabilize the periodic operation of a chemical reactor the oscillation period should be determined precisely in real time. The method discussed in the paper is based on adaptive sampling of the state variable with the use of chaotic mapping to itself. It enables precise determination of the oscillation period in real time and could be used for a proper control system, that can successfully control the process and maintain the oscillation period at a set level. The method was applied to a tank reactor and tubular reactor with recycle.

Regulatory institutions (from content moderation platforms to financial supervisors) observe, deliberate, and intervene only after a characteristic delay. We ask whether this processing lag alone can destabilize a multi-agent system that would otherwise remain stable, without exogenous shocks, coordination among agents, or malicious actors. We study this question in two stages. First, we analyze a delayed replicator equation in which autonomous agents receive a benefit from radical behavior but face punishment based on a lagged institutional alarm signal. We derive a closed-form critical delay threshold beyond which the unique interior equilibrium loses stability through a Hopf bifurcation, and prove via center manifold reduction that the bifurcation is supercritical (producing bounded oscillations, not explosive growth) for the entire sigmoid response-function family. Second, we embed N=240 agents on a network and equip them with reinforcement learning (tabular Q-learning), comparing three decision architectures in a factorial design: non-reactive agents (fixed policy), reactive agents (threshold heuristic without memory), and Q-learning agents (adaptive with cumulative value estimates). The results reveal a hierarchy opposite to the naive expectation that learning amplifies instability: non-reactive agents are immune to delay (0% runaway across all tested values), reactive agents collapse catastrophically (96% runaway by delay geq 8 steps), and Q-learning agents achieve partial resilience (66% runaway at delay = 20). The destabilizing ingredient is reactivity to delayed signals: agents that immediately exploit low-alarm windows trigger oscillatory feedback loops. Learning buffers this through implicit punishment memory encoded in Q-values

There will be a paradigm shift in chemical and biological research, to be enabled by autonomous, closed-loop, real-time self-directed decision-making experimentation. Spectrum-to-structure correlation, which is to elucidate molecular structures with spectral information, is the core step in understanding the experimental results and to close the loop. However, current approaches usually divide the task into either database-dependent retrieval and database-independent generation and neglect the inherent complementarity between them. In this study, we proposed Vib2Mol, a general deep learning model designed to flexibly handle diverse spectrum-to-structure tasks according to the available prior knowledge by bridging the retrieval and generation. It achieves state-of-the-art performance, even for the most demanding Raman spectra, over previous models in predicting reaction products and sequencing peptides as well as analyzing experimental spectra and integrating multi-modal spectral data. Vib2Mol enables vibrational spectroscopy a real-time guide for autonomous scientific discovery workflows.

We study auto research as a closed empirical loop driven by external measurement. Each submitted trial carries a hypothesis, an executable code edit, an evaluator-owned outcome, and feedback that shapes the next proposal. The output is not a generated paper or a single model checkpoint, but an auditable trajectory of proposals, code diffs, experiments, scores, and failure labels. We instantiate this loop with specialist agents that partition recipe surfaces and share measured lineage across trials. The central empirical finding is that lineage feedback lets agents turn evaluator outcomes, including crashes, budget overruns, size failures, and accuracy-gate misses, into later program-level recipe edits rather than one-shot suggestions. Across 1,197 headline-run trials plus 600 Parameter Golf control trials after one-time setup and launch, humans did not choose proposals, edit recipes, override scores, or repair failed trials during the search. In the three headline runs, the same submitted-trial loop reduces Parameter Golf validation bpb by 0.81%, raises NanoChat-D12 CORE by 38.7%, and reduces CIFAR-10 Airbench96 wallclock by 4.59%, with each task measured by its own external evaluator and legality checks. The trace includes a strict architecture-domain audit of 157 headline-run submissions and program rewrites such as a NanoChat attention-kernel path change. Within this scope the loop autonomously writes code, submits experiments, absorbs feedback, applies and combines known techniques inside each environment, and improves public starting recipes.

Despite significant progress in robotics and embodied AI in recent years, deploying robots for long-horizon tasks remains a great challenge. Majority of prior arts adhere to an open-loop philosophy and lack real-time feedback, leading to error accumulation and undesirable robustness. A handful of approaches have endeavored to establish feedback mechanisms leveraging pixel-level differences or pre-trained visual representations, yet their efficacy and adaptability have been found to be constrained. Inspired by classic closed-loop control systems, we propose CLOVER, a closed-loop visuomotor control framework that incorporates feedback mechanisms to improve adaptive robotic control. CLOVER consists of a text-conditioned video diffusion model for generating visual plans as reference inputs, a measurable embedding space for accurate error quantification, and a feedback-driven controller that refines actions from feedback and initiates replans as needed. Our framework exhibits notable advancement in real-world robotic tasks and achieves state-of-the-art on CALVIN benchmark, improving by 8% over previous open-loop counterparts. Code and checkpoints are maintained at https://github.com/OpenDriveLab/CLOVER.

This paper introduces Galactic Bioware's Life Support System, a semi-closed-circuit breathing apparatus designed for integration into a positive-pressure firefighting suit and governed by an AI control system. The breathing loop incorporates a soda lime CO2 scrubber, a silica gel dehumidifier, and pure O2 replenishment with finite consumables. One-way exhaust valves maintain positive pressure while creating a semi-closed system in which outward venting gradually depletes the gas inventory. Part I develops the physicochemical foundations from first principles, including state-consistent thermochemistry, stoichiometric capacity limits, adsorption isotherms, and oxygen-management constraints arising from both fire safety and toxicity. Part II introduces an AI control architecture that fuses three sensor tiers, external environmental sensing, internal suit atmosphere sensing (with triple-redundant O2 cells and median voting), and firefighter biometrics. The controller combines receding-horizon model-predictive control (MPC) with a learned metabolic model and a reinforcement learning (RL) policy advisor, with all candidate actuator commands passing through a final control-barrier-function safety filter before reaching the hardware. This architecture is intended to optimize performance under unknown mission duration and exertion profiles. In this paper we introduce an 18-state, 3-control nonlinear state-space formulation using only sensors viable in structural firefighting, with triple-redundant O2 sensing and median voting. Finally, we introduce an MPC framework with a dynamic resource scarcity multiplier, an RL policy advisor for warm-starting, and a final control-barrier-function safety filter through which all actuator commands must pass, demonstrating 18-34% endurance improvement in simulation over PID baselines while maintaining tighter physiological and fire-safety margins.

While attaining external field control of bimolecular chemical reactions has long been a coveted goal of physics and chemistry, the role of hyperfine interactions and dc magnetic fields in achieving such control has remained elusive. We develop an extended coupled-channel statistical theory of barrierless atom-diatom chemical reactions, and apply it to elucidate the effects of magnetic fields and hyperfine interactions on the ultracold chemical reaction Li(^2S_{1/2}) + CaH(^2Σ^+) to LiH(^1Σ^+) + Ca(^1S_{0}) on a newly developed set of ab initio potential energy surfaces. We observe large field effects on the reaction cross sections, opening up the possibility of controlling ultracold barrierless chemical reactions by tuning selected hyperfine states of the reactants with an external magnetic field.

Autonomous systems, such as self-driving cars and drones, have made significant strides in recent years by leveraging visual inputs and machine learning for decision-making and control. Despite their impressive performance, these vision-based controllers can make erroneous predictions when faced with novel or out-of-distribution inputs. Such errors can cascade into catastrophic system failures and compromise system safety. In this work, we compute Neural Reachable Tubes, which act as parameterized approximations of Backward Reachable Tubes to stress-test the vision-based controllers and mine their failure modes. The identified failures are then used to enhance the system safety through both offline and online methods. The online approach involves training a classifier as a run-time failure monitor to detect closed-loop, system-level failures, subsequently triggering a fallback controller that robustly handles these detected failures to preserve system safety. For the offline approach, we improve the original controller via incremental training using a carefully augmented failure dataset, resulting in a more robust controller that is resistant to the known failure modes. In either approach, the system is safeguarded against shortcomings that transcend the vision-based controller and pertain to the closed-loop safety of the overall system. We validate the proposed approaches on an autonomous aircraft taxiing task that involves using a vision-based controller to guide the aircraft towards the centerline of the runway. Our results show the efficacy of the proposed algorithms in identifying and handling system-level failures, outperforming methods that rely on controller prediction error or uncertainty quantification for identifying system failures.

Generating realistic simulations is critical for autonomous system applications such as self-driving and human-robot interactions. However, driving simulators nowadays still have difficulty in generating controllable, diverse, and rule-compliant behaviors for road participants: Rule-based models cannot produce diverse behaviors and require careful tuning, whereas learning-based methods imitate the policy from data but are not designed to follow the rules explicitly. Besides, the real-world datasets are by nature "single-outcome", making the learning method hard to generate diverse behaviors. In this paper, we leverage Signal Temporal Logic (STL) and Diffusion Models to learn controllable, diverse, and rule-aware policy. We first calibrate the STL on the real-world data, then generate diverse synthetic data using trajectory optimization, and finally learn the rectified diffusion policy on the augmented dataset. We test on the NuScenes dataset and our approach can achieve the most diverse rule-compliant trajectories compared to other baselines, with a runtime 1/17X to the second-best approach. In the closed-loop testing, our approach reaches the highest diversity, rule satisfaction rate, and the least collision rate. Our method can generate varied characteristics conditional on different STL parameters in testing. A case study on human-robot encounter scenarios shows our approach can generate diverse and closed-to-oracle trajectories. The annotation tool, augmented dataset, and code are available at https://github.com/mengyuest/pSTL-diffusion-policy.

Large language models are increasingly used as chemistry assistants, yet most chemistry benchmarks still score only final answers. This masks a critical failure mode: a model may output the correct molecule, product, or option while its reasoning violates chemical logic. Existing process-level evaluators are hard to scale because LLM judges and human step-level process annotation are costly, inconsistent, and vulnerable to hallucination. We introduce ChemCoTBench-V2, a rule-verifiable diagnostic benchmark for low-cost, auditable evaluation of structured, verifier-addressable chemical reasoning traces. It spans molecular understanding, molecule editing, molecular optimization, and reaction prediction, with 5,620 evaluation samples across 18 reporting tasks. Models must expose key intermediate steps in expert-designed templates, and those steps are checked with deterministic chemistry rules and, for closed-answer tasks, reference traces rather than another LLM judge. Open-ended molecular optimization is evaluated with oracle-verifiable state constraints rather than strict trace matching. The benchmark reports three separate signals: final-answer correctness, template adherence, and step-wise verifier correctness over expert-refined intermediate commitments. Experiments on frontier models reveal a persistent gap between final-answer success and structured-reasoning-state consistency: models often follow the requested format while failing chemical-step checks, or answer correctly with weak supporting reasoning. ChemCoTBench-V2 enables fine-grained model comparison and identifies the concrete step at which the trace first violates the verifier.

The exploration of thermoelectric materials is challenging considering the large materials space, combined with added exponential degrees of freedom coming from doping and the diversity of synthetic pathways. Here we seek to incorporate historical data and update and refine it using experimental feedback by employing error-correction learning (ECL). We thus learn from prior datasets and then adapt the model to differences in synthesis and characterization that are otherwise difficult to parameterize. We then apply this strategy to discovering thermoelectric materials where we prioritize synthesis at temperatures < 300{\deg}C. We document a previously unreported chemical family of thermoelectric materials, PbSe:SnSb, finding that the best candidate in this chemical family, 2 wt% SnSb doped PbSe, exhibits a power factor more than 2x that of PbSe. Our investigations show that our closed-loop experimentation strategy reduces the required number of experiments to find an optimized material by as much as 3x compared to high-throughput searches powered by state-of-the-art machine learning models. We also observe that this improvement is dependent on the accuracy of prior in a manner that exhibits diminishing returns, and after a certain accuracy is reached, it is factors associated with experimental pathways that dictate the trends.

All known up to now models of chemical oscillations are based exclusively on kinetic considerations. The chemical gross-process equation is split usually by elementary steps, each step is supplied by an arrow and a differential equation, joint solution to such a construction under certain, often ad hoc chosen conditions and with ad hoc numerical coefficients leads to chemical oscillations. Kinetic perception of chemical oscillations reigns without exclusions. However, as it was recently shown by the author for the laser and for the electrochemical systems, chemical oscillations follow also from solutions to the basic expressions of discrete thermodynamics of chemical equilibria. Graphically those solutions are various fork bifurcation diagrams, and, in certain types of chemical systems, oscillations are well pronounced in the bistable bifurcation areas. In this work we describe a general thermodynamic approach to chemical oscillations as opposite to kinetic models, and depict some of their new features like spontaneity and fractality. The paper doubts exclusivity of the kinetic approach to chemical oscillations, and its aim is to discuss and exemplify thermodynamically predicted chemical oscillations in closed chemical systems.

Autonomous improvement loops are hard to trust because the improvement process is usually external scaffolding bolted onto the agent: failures go unlogged, diagnoses cannot be replayed, and promote-or-discard decisions land in a side database rather than the agent's own history. We show that an event-sourced agent runtime removes that friction and turns controlled improvement into a first-class workflow. When the agent's state is a deterministic projection of an append-only event log, failures are recorded, a run replays exactly from its log, candidate patches scope to typed pipeline seams, gates are auditable, and every promotion or discard is itself an event. We demonstrate this with Regimes, a loop on the ActiveGraph runtime that diagnoses failed evaluations, proposes a repair at a pipeline point, and promotes it only after static checks, sandbox execution, in-sample evaluation, and held-out validation. The loop is target-agnostic: the same control flow runs against different tasks through a common interface. On LongMemEval-S the dominant failure is not retrieval but reconciliation: the evidence is already in the assembled context, yet the reader answers incorrectly. Across five seeded held-out splits, Regimes discovers reader-prompt repairs that improve final held-out accuracy by +0.05 to +0.10 in four splits and +0.01 in one over-promotion split; two splits are individually significant (seed 5 unadjusted for its sequential promotion structure), and the pooled count is descriptive only, since the splits share one 500-question pool. The durable contributions are ActiveGraph as an auditable substrate that makes controlled improvement loops tractable, the held-out-gated loop it supports, the failure-regime taxonomy routing each failure to a pipeline location (whose marginal value over an unrouted baseline is the primary open question), and the prompt-as-discovery-probe hypothesis.

In search of a simple baseline for Deep Reinforcement Learning in locomotion tasks, we propose a model-free open-loop strategy. By leveraging prior knowledge and the elegance of simple oscillators to generate periodic joint motions, it achieves respectable performance in five different locomotion environments, with a number of tunable parameters that is a tiny fraction of the thousands typically required by DRL algorithms. We conduct two additional experiments using open-loop oscillators to identify current shortcomings of these algorithms. Our results show that, compared to the baseline, DRL is more prone to performance degradation when exposed to sensor noise or failure. Furthermore, we demonstrate a successful transfer from simulation to reality using an elastic quadruped, where RL fails without randomization or reward engineering. Overall, the proposed baseline and associated experiments highlight the existing limitations of DRL for robotic applications, provide insights on how to address them, and encourage reflection on the costs of complexity and generality.

We present a tool-supported approach for the synthesis, verification and validation of the control software responsible for the safety of the human-robot interaction in manufacturing processes that use collaborative robots. In human-robot collaboration, software-based safety controllers are used to improve operational safety, e.g., by triggering shutdown mechanisms or emergency stops to avoid accidents. Complex robotic tasks and increasingly close human-robot interaction pose new challenges to controller developers and certification authorities. Key among these challenges is the need to assure the correctness of safety controllers under explicit (and preferably weak) assumptions. Our controller synthesis, verification and validation approach is informed by the process, risk analysis, and relevant safety regulations for the target application. Controllers are selected from a design space of feasible controllers according to a set of optimality criteria, are formally verified against correctness criteria, and are translated into executable code and validated in a digital twin. The resulting controller can detect the occurrence of hazards, move the process into a safe state, and, in certain circumstances, return the process to an operational state from which it can resume its original task. We show the effectiveness of our software engineering approach through a case study involving the development of a safety controller for a manufacturing work cell equipped with a collaborative robot.

Fully automated self-driving laboratories are promising to enable high-throughput and large-scale scientific discovery by reducing repetitive labour. However, effective automation requires deep integration of laboratory knowledge, which is often unstructured, multimodal, and difficult to incorporate into current AI systems. This paper introduces the k-agents framework, designed to support experimentalists in organizing laboratory knowledge and automating experiments with agents. Our framework employs large language model-based agents to encapsulate laboratory knowledge including available laboratory operations and methods for analyzing experiment results. To automate experiments, we introduce execution agents that break multi-step experimental procedures into state machines, interact with other agents to execute each step and analyze the experiment results. The analyzed results are then utilized to drive state transitions, enabling closed-loop feedback control. To demonstrate its capabilities, we applied the agents to calibrate and operate a superconducting quantum processor, where they autonomously planned and executed experiments for hours, successfully producing and characterizing entangled quantum states at the level achieved by human scientists. Our knowledge-based agent system opens up new possibilities for managing laboratory knowledge and accelerating scientific discovery.

The study demonstrates the capabilities of a vector-based approach for calculating stoichiometric coefficients in chemical equations, using black powder as an illustrative example. A method is proposed for selecting and constraining intermediate interactions between reactants, as well as for identifying final products. It is shown that even a small number of components can lead to a large number of final and intermediate products. Through concrete calculations, a correlation is established between the number of possible chemical equations and the number of reactants. A methodology is proposed for computing all possible chemical equations within a reaction system for arbitrary component ratios, enabling the derivation of all feasible chemical reactions. Additionally, a method is developed for calculating the chemical composition for a fixed set of reactants, allowing for the evaluation of the set of products resulting from all possible chemical interactions given a specified initial composition.

This paper introduces CoBRA, a novel toolkit for systematically specifying agent behavior in LLM-based social simulation. We found that conventional approaches that specify agent behavior through implicit natural-language descriptions often do not yield consistent behavior across models, and the resulting behavior does not capture the nuances of the descriptions. In contrast, CoBRA introduces a model-agnostic way to control agent behavior that lets researchers explicitly specify desired nuances and obtain consistent behavior across models. At the heart of CoBRA is a novel closed-loop system primitive with two components: (1) Cognitive Bias Index that measures the demonstrated cognitive bias of a social agent, by quantifying the agent's reactions in a set of validated classic social science experiments; (2) Behavioral Regulation Engine that aligns the agent's behavior to exhibit controlled cognitive bias. Through CoBRA, we show how to operationalize validated social science knowledge (i.e., classical experiments) as reusable "gym" environments for AI -- an approach that may generalize to richer social and affective simulations beyond bias alone.

Closed-loop decision-making systems (e.g., lending, screening, or recidivism risk assessment) often operate under fairness and service constraints while inducing feedback effects: decisions change who appears in the future, yielding non-stationary data and potentially amplifying disparities. We study online learning of a one-dimensional threshold policy from bandit feedback under demographic parity (DP) and, optionally, service-rate constraints. The learner observes only a scalar score each round and selects a threshold; reward and constraint residuals are revealed only for the chosen threshold. We propose Optimistic Feasible Search (OFS), a simple grid-based method that maintains confidence bounds for reward and constraint residuals for each candidate threshold. At each round, OFS selects a threshold that appears feasible under confidence bounds and, among those, maximizes optimistic reward; if no threshold appears feasible, OFS selects the threshold minimizing optimistic constraint violation. This design directly targets feasible high-utility thresholds and is particularly effective for low-dimensional, interpretable policy classes where discretization is natural. We evaluate OFS on (i) a synthetic closed-loop benchmark with stable contraction dynamics and (ii) two semi-synthetic closed-loop benchmarks grounded in German Credit and COMPAS, constructed by training a score model and feeding group-dependent acceptance decisions back into population composition. Across all environments, OFS achieves higher reward with smaller cumulative constraint violation than unconstrained and primal-dual bandit baselines, and is near-oracle relative to the best feasible fixed threshold under the same sweep procedure. Experiments are reproducible and organized with double-blind-friendly relative outputs.

In mid-2026 a slogan reorganized how practitioners talk about coding agents: stop prompting your agent, start designing the loop that prompts it. We take this claim seriously and give it a careful treatment. We call the object of the new practice the loop specification: a bounded, reusable artifact, made of a trigger, a goal, a verification step, a stopping rule and a memory, that a human hands to an agent harness (such as Claude Code or Codex) so the agent pursues a goal on its own, in place of step-by-step prompting. We distinguish this external loop specification from two things it is often confused with: an ordinary programming loop, and the internal perceive-act-observe cycle that the harness already provides as plumbing. We position loop engineering as a new layer in the progression from prompt to context to harness to loop, and we argue, against the stronger headlines, that it does not retire prompt engineering; loop and prompt are distinct tools with distinct uses. We offer four contributions: a definition and scope for the discipline; an anatomy and taxonomy of loop specifications organized around trigger, goal type, a five-level verification ladder, architecture, and named terminal states; a descriptive analysis of the Loop Library, a public corpus of fifty real loops that we code by hand; and a set of design principles and anti-patterns grounded in the scientific literature on self-correction, reward hacking and model-as-judge fragility. The corpus shows that practice has matured most where the discipline says it matters: seventy percent of loops verify in the autonomous zone of the ladder and seventy-four percent name their terminal states, while automated triggering and durable memory remain comparatively underdeveloped. We close with the limits the practice must respect, including the verification burden, comprehension debt and the risk of cognitive surrender.

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.

Many chemical concepts can be well defined in the context of quantum chemical theories. Examples are the electronegativity scale of Mulliken and Jaffe and the hard and soft acids and bases concept of Pearson. The sound theoretical basis allows for a systematic definition of such concepts. However, while they are often used to describe and compare chemical processes in terms of reactivity, their predictive power remains unclear. In this work, we elaborate on the predictive potential of chemical reactivity concepts, which can be crucial for autonomous reaction exploration protocols to guide them by first-principles heuristics that expoit these concepts.

We present an escape rate theory for current-induced chemical reactions. We use Keldysh nonequilibrium Green's functions to derive a Langevin equation for the reaction coordinate. Due to the out of equilibrium electronic degrees of freedom, the friction, noise, and effective temperature in the Langevin equation depend locally on the reaction coordinate. As an example, we consider the dissociation of diatomic molecules induced by the electronic current from a scanning tunnelling microscope tip. In the resonant tunnelling regime, the molecular dissociation involves two processes which are intricately interconnected: a modification of the potential energy barrier and heating of the molecule. The decrease of the molecular barrier (i.e. the current induced catalytic reduction of the barrier) accompanied by the appearance of the effective, reaction-coordinate-dependent temperature is an alternative mechanism for current-induced chemical reactions, which is distinctly different from the usual paradigm of pumping vibrational degrees of freedom.

Large Language Models (LLMs) exhibit remarkable capabilities in the hierarchical decomposition of complex tasks through semantic reasoning. However, their application in embodied systems faces challenges in ensuring reliable execution of subtask sequences and achieving one-shot success in long-term task completion. To address these limitations in dynamic environments, we propose Closed-Loop Embodied Agent (CLEA) -- a novel architecture incorporating four specialized open-source LLMs with functional decoupling for closed-loop task management. The framework features two core innovations: (1) Interactive task planner that dynamically generates executable subtasks based on the environmental memory, and (2) Multimodal execution critic employing an evaluation framework to conduct a probabilistic assessment of action feasibility, triggering hierarchical re-planning mechanisms when environmental perturbations exceed preset thresholds. To validate CLEA's effectiveness, we conduct experiments in a real environment with manipulable objects, using two heterogeneous robots for object search, manipulation, and search-manipulation integration tasks. Across 12 task trials, CLEA outperforms the baseline model, achieving a 67.3% improvement in success rate and a 52.8% increase in task completion rate. These results demonstrate that CLEA significantly enhances the robustness of task planning and execution in dynamic environments.

Large language models (LLMs) struggle with complex, long-horizon reasoning due to instability caused by their frozen policy assumption. Current test-time scaling methods treat execution feedback merely as an external signal for filtering or rewriting trajectories, without internalizing it to improve the underlying reasoning strategy. Inspired by Popper's epistemology of "conjectures and refutations," we argue that intelligence requires real-time evolution of the model's policy through learning from failed attempts. We introduce Policy of Thoughts (PoT), a framework that recasts reasoning as a within-instance online optimization process. PoT first generates diverse candidate solutions via an efficient exploration mechanism, then uses Group Relative Policy Optimization (GRPO) to update a transient LoRA adapter based on execution feedback. This closed-loop design enables dynamic, instance-specific refinement of the model's reasoning priors. Experiments show that PoT dramatically boosts performance: a 4B model achieves 49.71% accuracy on LiveCodeBench, outperforming GPT-4o and DeepSeek-V3 despite being over 50 smaller.

The emergence of multi-agent systems built from large language models (LLMs) offers a promising paradigm for scalable collective intelligence and self-evolution. Ideally, such systems would achieve continuous self-improvement in a fully closed loop while maintaining robust safety alignment--a combination we term the self-evolution trilemma. However, we demonstrate both theoretically and empirically that an agent society satisfying continuous self-evolution, complete isolation, and safety invariance is impossible. Drawing on an information-theoretic framework, we formalize safety as the divergence degree from anthropic value distributions. We theoretically demonstrate that isolated self-evolution induces statistical blind spots, leading to the irreversible degradation of the system's safety alignment. Empirical and qualitative results from an open-ended agent community (Moltbook) and two closed self-evolving systems reveal phenomena that align with our theoretical prediction of inevitable safety erosion. We further propose several solution directions to alleviate the identified safety concern. Our work establishes a fundamental limit on the self-evolving AI societies and shifts the discourse from symptom-driven safety patches to a principled understanding of intrinsic dynamical risks, highlighting the need for external oversight or novel safety-preserving mechanisms.

Recent years have witnessed remarkable progress in world models, which primarily aim to capture the spatio-temporal correlations between an agent's actions and the evolving environment. However, existing approaches often suffer from tight runtime coupling or depend on offline reward signals, resulting in substantial inference overhead or hindering end-to-end optimization. To overcome these limitations, we introduce WPT, a World-to-Policy Transfer training paradigm that enables online distillation under the guidance of an end-to-end world model. Specifically, we develop a trainable reward model that infuses world knowledge into a teacher policy by aligning candidate trajectories with the future dynamics predicted by the world model. Subsequently, we propose policy distillation and world reward distillation to transfer the teacher's reasoning ability into a lightweight student policy, enhancing planning performance while preserving real-time deployability. Extensive experiments on both open-loop and closed-loop benchmarks show that our WPT achieves state-of-the-art performance with a simple policy architecture: it attains a 0.11 collision rate (open-loop) and achieves a 79.23 driving score (closed-loop) surpassing both world-model-based and imitation-learning methods in accuracy and safety. Moreover, the student sustains up to 4.9x faster inference, while retaining most of the gains.

Vision-Language-Action (VLA) models show strong potential for general-purpose robotic manipulation, yet their closed-loop reliability often degrades under local deployment conditions. Existing evaluations typically treat test episodes as independent zero-shot trials. However, real robots often operate repeatedly in the same or slowly changing environments, where successful executions provide environment-verified evidence of reliable behavior patterns. We study this persistent-deployment setting, asking whether a partially competent frozen VLA can improve its reliability by reusing its successful test-time experience. We propose an online success-memory guided test-time adaptation framework for generative VLAs. During deployment, the robot stores progress-calibrated successful observation-action segments in a long-term memory. At inference, it retrieves state-relevant action chunks, filters inconsistent candidates via trajectory-level consistency, and aggregates them into an elite action prior. To incorporate this prior into action generation, we introduce confidence-adaptive prior guidance, which injects the elite prior into an intermediate state of the flow-matching action sampler and adjusts the guidance strength based on retrieval confidence. This design allows the frozen VLA to exploit environment-specific successful experience while preserving observation-conditioned generative refinement. This retrieve-then-steer mechanism enables lightweight, non-parametric test-time adaptation without requiring parameter updates. Simulation and real-world experiments show improved task success and closed-loop stability, especially in long-horizon and multi-stage tasks.

As autonomous vehicle capabilities advance, the safe evaluation of driving policies in long-tail scenarios remains a critical bottleneck. In closed-loop simulation, the driving policy model actively interacts with the environment, where its actions dynamically update the simulator state and directly influence the next set of generated sensor observations. While recent reconstruction-based neural simulators offer photorealism, they are fundamentally constrained by their initial captured data and struggle to generalize to highly dynamic or novel scenes. To overcome these limitations, we introduce OmniDreams, a foundation generative world model mid- and post-trained from the Cosmos diffusion model to autoregressively generate action-conditioned videos in real time. By leveraging the rich visual priors of Cosmos and mid- and post-training on 21k hours of driving scenarios, OmniDreams synthesizes complex, unobserved phenomena that are hard for traditional simulators to capture, such as extreme weather and unpredictable dynamic agent behaviors. Crucially, it autoregressively conditions its photorealistic sensor generation on past frames, the current simulator state, and immediate driving actions. Deployed in a closed-loop system with the Alpamayo 1 policy model and AlpaSim orchestrator, OmniDreams acts as a highly responsive, reactive environment, providing a scalable and comprehensive solution for training and evaluating next-generation autonomous driving policies. We additionally show preliminary results indicating that a world-action model (WAM) post-trained from OmniDreams achieves strong performance on the Physical AI Autonomous Vehicles NuRec dataset, surpassing the VLA-based Alpamayo 1.5 research policy model while using only 1/5 the total parameters. These results highlight the potential for a real-time world model like OmniDreams to also serve as a backbone for policy architectures.

Late-lumping feedback design for infinite-dimensional linear systems with unbounded input operators is considered. The proposed scheme is suitable for the approximation of backstepping and flatness-based designs and relies on a decomposition of the feedback into a bounded and an unbounded part. Approximation applies to the bounded part only, while the unbounded part is assumed to allow for an exact realization. Based on spectral results, the convergence of the closed-loop dynamics to the desired dynamics is established. By duality, similar results apply to the approximation of the observer output-injection gains for systems with boundary observation. The proposed design and approximation steps are demonstrated and illustrated based on a hyperbolic infinite-dimensional system.

In this work, we consider the problem of deriving and incorporating accurate dynamic models for model predictive control (MPC) with an application to quadrotor control. MPC relies on precise dynamic models to achieve the desired closed-loop performance. However, the presence of uncertainties in complex systems and the environments they operate in poses a challenge in obtaining sufficiently accurate representations of the system dynamics. In this work, we make use of a deep learning tool, knowledge-based neural ordinary differential equations (KNODE), to augment a model obtained from first principles. The resulting hybrid model encompasses both a nominal first-principle model and a neural network learnt from simulated or real-world experimental data. Using a quadrotor, we benchmark our hybrid model against a state-of-the-art Gaussian Process (GP) model and show that the hybrid model provides more accurate predictions of the quadrotor dynamics and is able to generalize beyond the training data. To improve closed-loop performance, the hybrid model is integrated into a novel MPC framework, known as KNODE-MPC. Results show that the integrated framework achieves 60.2% improvement in simulations and more than 21% in physical experiments, in terms of trajectory tracking performance.

Optical chemical structure recognition (OCSR) translates molecular images into machine-readable representations like SMILES strings or molecular graphs, but remains challenging in real-world documents due to inexhaustible variations in chemical structures, shorthand conventions, and visual noise. Most existing deep-learning-based approaches rely on teacher forcing with token-level Maximum Likelihood Estimation (MLE). This training paradigm suffers from exposure bias, as models are trained under ground-truth prefixes but must condition on their own previous predictions during inference. Moreover, token-level MLE objectives hinder the optimization towards molecular-level evaluation criteria such as chemical validity and structural similarity. Here we introduce Minimum Risk Training (MRT) to OCSR and propose COMO (Closed-loop Optical Molecule recOgnition), a closed-loop framework that mitigates exposure bias by directly optimizing over molecule-level, non-differentiable objectives, by iteratively sampling and evaluating the model's own predictions. Experiments on ten benchmarks including synthetic and real-world chemical diagrams from patent and scientific literature demonstrate that COMO substantially outperforms existing rule-based and learning-based methods with less training data. Ablation studies further show that MRT is architecture-agnostic, demonstrating its potential for broad application to end-to-end OCSR systems.

Using offline datasets to evaluate conversational agents often fails to cover rare scenarios or to support testing new policies. This has motivated the use of controllable user simulators for targeted, counterfactual evaluation, typically implemented by prompting or fine-tuning large language models. In this work, we formalize controllable simulation as a causal inference problem. By bridging natural language evaluation with off-policy evaluation methodology, we show that the standard practice of training simulators via supervised fine-tuning on post-hoc trajectory labels yields a structurally biased model. Specifically, these labels are inextricably coupled to the data-generating behavior policy, injecting a look-ahead bias that breaks causal consistency. Furthermore, we prove that under policy shift this failure causes the variance of evaluation metrics to explode geometrically, a phenomenon we term controllability collapse. To restore causal consistency, we establish theoretical conditions for accurate simulation and propose practical training mitigations: a priori controls, step-wise dynamic controls, and direct policy-conditioned learning. Empirical evaluation confirms that while standard global controls distort conversational distributions and collapse behavioral diversity, our causally grounded simulators eliminate look-ahead bias, preserve natural variance, and exhibit robust zero-shot generalization to unseen agent behaviors.

Accurate dynamics models are critical for informed decision-making in robotic systems, particularly for agile aerial vehicles operating under uncertainty. Neural network dynamics models are attractive for capturing complex nonlinear effects, but existing predictive approaches struggle with long-horizon forecasting because their autoregressive rollout mechanism amplifies errors over time. Joint Embedding Predictive Architectures (JEPAs) offer a compelling alternative by modeling dynamics in latent space, yet prior JEPA-style methods for robot navigation have been studied primarily for kinematic-level planning, with limited investigation in high-frequency control. In this work, we introduce the JEPA-style model for real-time quadrotor control. The proposed approach combines a latent dynamics model with a novel physics-inspired prober that maps frozen latents to interpretable state, enabling physically grounded long-horizon prediction. Additionally, we combine the learned model with a sampling-based optimal control solution to take advantage of its predictive capabilities for real-time control on embedded hardware. Finally, to reduce the dependence on expensive and unsafe real-world data collection, we develop a structured pipeline for automated dataset generation. Extensive open-loop and outdoor closed-loop experiments demonstrate accurate prediction, robust zero-shot sim-to-real transfer, and strong generalization across diverse operating conditions.

Model developers implement safeguards in frontier models to prevent misuse, for example, by employing classifiers to filter dangerous outputs. In this work, we demonstrate that even robustly safeguarded models can be used to elicit harmful capabilities in open-source models through elicitation attacks. Our elicitation attacks consist of three stages: (i) constructing prompts in adjacent domains to a target harmful task that do not request dangerous information; (ii) obtaining responses to these prompts from safeguarded frontier models; (iii) fine-tuning open-source models on these prompt-output pairs. Since the requested prompts cannot be used to directly cause harm, they are not refused by frontier model safeguards. We evaluate these elicitation attacks within the domain of hazardous chemical synthesis and processing, and demonstrate that our attacks recover approximately 40% of the capability gap between the base open-source model and an unrestricted frontier model. We then show that the efficacy of elicitation attacks scales with the capability of the frontier model and the amount of generated fine-tuning data. Our work demonstrates the challenge of mitigating ecosystem level risks with output-level safeguards.

Transformer-based deep neural networks have revolutionized the field of molecular-related prediction tasks by treating molecules as symbolic sequences. These models have been successfully applied in various organic chemical applications by pretraining them with extensive compound libraries and subsequently fine-tuning them with smaller in-house datasets for specific tasks. However, many conventional methods primarily focus on single molecules, with limited exploration of pretraining for reactions involving multiple molecules. In this paper, we propose ReactionT5, a novel model that leverages pretraining on the Open Reaction Database (ORD), a publicly available large-scale resource. We further fine-tune this model for yield prediction and product prediction tasks, demonstrating its impressive performance even with limited fine-tuning data compared to traditional models. The pre-trained ReactionT5 model is publicly accessible on the Hugging Face platform.

Generative Behavior Cloning (GBC) is a simple yet effective framework for robot learning, particularly in multi-task settings. Recent GBC methods often employ diffusion policies with open-loop (OL) control, where actions are generated via a diffusion process and executed in multi-step chunks without replanning. While this approach has demonstrated strong success rates and generalization, its inherent stochasticity can result in erroneous action sampling, occasionally leading to unexpected task failures. Moreover, OL control suffers from delayed responses, which can degrade performance in noisy or dynamic environments. To address these limitations, we propose two novel techniques to enhance the consistency and reactivity of diffusion policies: (1) self-guidance, which improves action fidelity by leveraging past observations and implicitly promoting future-aware behavior; and (2) adaptive chunking, which selectively updates action sequences when the benefits of reactivity outweigh the need for temporal consistency. Extensive experiments show that our approach substantially improves GBC performance across a wide range of simulated and real-world robotic manipulation tasks. Our code is available at https://github.com/junhyukso/SGAC

Achieving both realism and controllability in interactive closed-loop traffic simulation remains a key challenge in autonomous driving. Data-driven simulation methods reproduce realistic trajectories but suffer from covariate shift in closed-loop deployment, compounded by simplified dynamics models that further reduce reliability. Conversely, physics-based simulation methods enhance reliable and controllable closed-loop interactions but often lack expert demonstrations, compromising realism. To address these challenges, we introduce a dual-stage AV-centered simulation framework that conducts open-loop imitation learning pre-training in a data-driven simulator to capture trajectory-level realism and multimodality, followed by closed-loop reinforcement learning fine-tuning in a physics-based simulator to enhance controllability and mitigate covariate shift. In the fine-tuning stage, we propose RIFT, a simple yet effective closed-loop RL fine-tuning strategy that preserves the trajectory-level multimodality through a GRPO-style group-relative advantage formulation, while enhancing controllability and training stability by replacing KL regularization with the dual-clip mechanism. Extensive experiments demonstrate that RIFT significantly improves the realism and controllability of generated traffic scenarios, providing a robust platform for evaluating autonomous vehicle performance in diverse and interactive scenarios.

Effective control and prediction of dynamical systems often require appropriate handling of continuous-time and discrete, event-triggered processes. Stochastic hybrid systems (SHSs), common across engineering domains, provide a formalism for dynamical systems subject to discrete, possibly stochastic, state jumps and multi-modal continuous-time flows. Despite the versatility and importance of SHSs across applications, a general procedure for the explicit learning of both discrete events and multi-mode continuous dynamics remains an open problem. This work introduces Neural Hybrid Automata (NHAs), a recipe for learning SHS dynamics without a priori knowledge on the number of modes and inter-modal transition dynamics. NHAs provide a systematic inference method based on normalizing flows, neural differential equations and self-supervision. We showcase NHAs on several tasks, including mode recovery and flow learning in systems with stochastic transitions, and end-to-end learning of hierarchical robot controllers.

We introduce controlgym, a library of thirty-six safety-critical industrial control settings, and ten infinite-dimensional partial differential equation (PDE)-based control problems. Integrated within the OpenAI Gym/Gymnasium (Gym) framework, controlgym allows direct applications of standard reinforcement learning (RL) algorithms like stable-baselines3. Our control environments complement those in Gym with continuous, unbounded action and observation spaces, motivated by real-world control applications. Moreover, the PDE control environments uniquely allow the users to extend the state dimensionality of the system to infinity while preserving the intrinsic dynamics. This feature is crucial for evaluating the scalability of RL algorithms for control. This project serves the learning for dynamics & control (L4DC) community, aiming to explore key questions: the convergence of RL algorithms in learning control policies; the stability and robustness issues of learning-based controllers; and the scalability of RL algorithms to high- and potentially infinite-dimensional systems. We open-source the controlgym project at https://github.com/xiangyuan-zhang/controlgym.

The task of chemical reaction predictions (CRPs) plays a pivotal role in advancing drug discovery and material science. However, its effectiveness is constrained by the vast and uncertain chemical reaction space and challenges in capturing reaction selectivity, particularly due to existing methods' limitations in exploiting the data's inherent knowledge. To address these challenges, we introduce a data-curated self-feedback knowledge elicitation approach. This method starts from iterative optimization of molecular representations and facilitates the extraction of knowledge on chemical reaction types (RTs). Then, we employ adaptive prompt learning to infuse the prior knowledge into the large language model (LLM). As a result, we achieve significant enhancements: a 14.2% increase in retrosynthesis prediction accuracy, a 74.2% rise in reagent prediction accuracy, and an expansion in the model's capability for handling multi-task chemical reactions. This research offers a novel paradigm for knowledge elicitation in scientific research and showcases the untapped potential of LLMs in CRPs.

Obtaining reliable feedback from the environment is a fundamental capability for intelligent agents to evaluate the correctness of their actions and to accumulate reusable knowledge. However, most existing approaches rely on predefined measurements or fixed reward signals, which limits their applicability in open-ended and dynamic environments where new actions may require previously unknown forms of feedback. To address these limitations, this paper proposes an Actively Feedback Getting model, in which an AI agent proactively interacts with the environment to discover, screen, and verify feedback without relying on predefined measurements. Rather than assuming explicit feedback definitions, the proposed method exploits action-induced environmental differences to identify target feedback that is not specified in advance, based on the observation that actions inevitably produce measurable changes in the environment. In addition, a self-triggering mechanism, driven by internal objectives such as improved accuracy, precision, and efficiency, is introduced to autonomously plan and adjust actions, thereby enabling faster and more focused feedback acquisition without external commands. Experimental results demonstrate that the proposed active approach significantly improves the efficiency and robustness of factor identification.

Swarm aerial robots are required to maintain close proximity to successfully traverse narrow areas in cluttered environments. However, this movement is affected by the downwash effect generated from other quadrotors in the swarm. This aerodynamic effect is highly nonlinear and hard to describe through mathematical modeling. Additionally, the existence of the downwash disturbance can be predicted based on the states of neighboring quadrotors. If this prediction is considered, the control loop can proactively handle the disturbance, resulting in improved performance. To address these challenges, we propose an approach that integrates a Neural network Downwash Predictor with Nonlinear Model Predictive Control (NDP-NMPC). The neural network is trained with spectral normalization to ensure robustness and safety in uncollected cases. The predicted disturbances are then incorporated into the optimization scheme in NMPC, which enforces constraints to ensure that states and inputs remain within safe limits. We also design a quadrotor system, identify its parameters, and implement the proposed method on board. Finally, we conduct a prediction experiment to validate the safety and effectiveness of the network. In addition, a real-time trajectory tracking experiment is performed with the entire system, demonstrating a 75.37% reduction in tracking error in height under the downwash effect.

Dynamical systems with complex behaviours, e.g. immune system cells interacting with a pathogen, are commonly modelled by splitting the behaviour into different regimes, or modes, each with simpler dynamics, and then learning the switching behaviour from one mode to another. Switching Dynamical Systems (SDS) are a powerful tool that automatically discovers these modes and mode-switching behaviour from time series data. While effective, these methods focus on independent objects, where the modes of one object are independent of the modes of the other objects. In this paper, we focus on the more general interacting object setting for switching dynamical systems, where the per-object dynamics also depends on an unknown and dynamically changing subset of other objects and their modes. To this end, we propose a novel graph-based approach for switching dynamical systems, GRAph Switching dynamical Systems (GRASS), in which we use a dynamic graph to characterize interactions between objects and learn both intra-object and inter-object mode-switching behaviour. We introduce two new datasets for this setting, a synthesized ODE-driven particles dataset and a real-world Salsa Couple Dancing dataset. Experiments show that GRASS can consistently outperforms previous state-of-the-art methods.

A common pipeline in learning-based control is to iteratively estimate a model of system dynamics, and apply a trajectory optimization algorithm - e.g.~iLQR - on the learned model to minimize a target cost. This paper conducts a rigorous analysis of a simplified variant of this strategy for general nonlinear systems. We analyze an algorithm which iterates between estimating local linear models of nonlinear system dynamics and performing iLQR-like policy updates. We demonstrate that this algorithm attains sample complexity polynomial in relevant problem parameters, and, by synthesizing locally stabilizing gains, overcomes exponential dependence in problem horizon. Experimental results validate the performance of our algorithm, and compare to natural deep-learning baselines.

We propose a method for adapting neural networks to distribution shifts at test-time. In contrast to training-time robustness mechanisms that attempt to anticipate and counter the shift, we create a closed-loop system and make use of a test-time feedback signal to adapt a network on the fly. We show that this loop can be effectively implemented using a learning-based function, which realizes an amortized optimizer for the network. This leads to an adaptation method, named Rapid Network Adaptation (RNA), that is notably more flexible and orders of magnitude faster than the baselines. Through a broad set of experiments using various adaptation signals and target tasks, we study the efficiency and flexibility of this method. We perform the evaluations using various datasets (Taskonomy, Replica, ScanNet, Hypersim, COCO, ImageNet), tasks (depth, optical flow, semantic segmentation, classification), and distribution shifts (Cross-datasets, 2D and 3D Common Corruptions) with promising results. We end with a discussion on general formulations for handling distribution shifts and our observations from comparing with similar approaches from other domains.

Self-evolving agents violate the assumption behind most learning-theoretic guarantees: the data, evaluator, components, and hypothesis space are produced by the policy being updated. We present SEA, an architecture that confines self-modification to a small steering adapter and a versioned harness around a frozen base model and admits each modification only through an anytime-valid gate that emits an auditable certificate against a fixed error budget. Five loop controllers compose published guarantees; because such gates can only select among behaviors the frozen base already produces, five verifier-in-the-loop mechanisms -- best-of-N, micro-step search, self-authored reproduction oracles, search-layer control, and self-repair -- supply the dense, grader-free signal the gates require, computed from the issue text alone. On a 52-instance SWE-bench Verified subset across four base models, base capability is the dominant, confound-free effect, and on two strong base models a deliberate no-op-composite control isolates the suite's contribution at +4 and +5 (Glm~5.2 24to28; Gpt 29to34, the 65% best), with event logs confirming that its mechanisms fire and prevent regressions. Results are single-run on expensive evaluations; confirming run-to-run variance and adapting the per-task algorithm mix are future work.

Molecular dynamics (MD) simulations are essential for understanding atomic-scale behaviors in materials science, yet writing LAMMPS scripts remains highly specialized and time-consuming tasks. Although LLMs show promise in code generation and domain-specific question answering, their performance in MD scenarios is limited by scarce domain data, the high deployment cost of state-of-the-art LLMs, and low code executability. Building upon our prior MDAgent, we present MDAgent2, the first end-to-end framework capable of performing both knowledge Q&A and code generation within the MD domain. We construct a domain-specific data-construction pipeline that yields three high-quality datasets spanning MD knowledge, question answering, and code generation. Based on these datasets, we adopt a three stage post-training strategy--continued pre-training (CPT), supervised fine-tuning (SFT), and reinforcement learning (RL)--to train two domain-adapted models, MD-Instruct and MD-Code. Furthermore, we introduce MD-GRPO, a closed-loop RL method that leverages simulation outcomes as reward signals and recycles low-reward trajectories for continual refinement. We further build MDAgent2-RUNTIME, a deployable multi-agent system that integrates code generation, execution, evaluation, and self-correction. Together with MD-EvalBench proposed in this work, the first benchmark for LAMMPS code generation and question answering, our models and system achieve performance surpassing several strong baselines.This work systematically demonstrates the adaptability and generalization capability of large language models in industrial simulation tasks, laying a methodological foundation for automatic code generation in AI for Science and industrial-scale simulations. URL: https://github.com/FredericVAN/PKU_MDAgent2

We develop a data-driven deep neural operator framework to approximate multiple output states for a diesel engine and generate real-time predictions with reasonable accuracy. As emission norms become more stringent, the need for fast and accurate models that enable analysis of system behavior have become an essential requirement for system development. The fast transient processes involved in the operation of a combustion engine make it difficult to develop accurate physics-based models for such systems. As an alternative to physics based models, we develop an operator-based regression model (DeepONet) to learn the relevant output states for a mean-value gas flow engine model using the engine operating conditions as input variables. We have adopted a mean-value model as a benchmark for comparison, simulated using Simulink. The developed approach necessitates using the initial conditions of the output states to predict the accurate sequence over the temporal domain. To this end, a sequence-to-sequence approach is embedded into the proposed framework. The accuracy of the model is evaluated by comparing the prediction output to ground truth generated from Simulink model. The maximum mathcal L_2 relative error observed was approximately 6.5%. The sensitivity of the DeepONet model is evaluated under simulated noise conditions and the model shows relatively low sensitivity to noise. The uncertainty in model prediction is further assessed by using a mean ensemble approach. The worst-case error at the (mu + 2sigma) boundary was found to be 12%. The proposed framework provides the ability to predict output states in real-time and enables data-driven learning of complex input-output operator mapping. As a result, this model can be applied during initial development stages, where accurate models may not be available.

Organic reaction mechanisms are the stepwise elementary reactions by which reactants form intermediates and products, and are fundamental to understanding chemical reactivity and designing new molecules and reactions. Although large language models (LLMs) have shown promise in understanding chemical tasks such as synthesis design, it is unclear to what extent this reflects genuine chemical reasoning capabilities, i.e., the ability to generate valid intermediates, maintain chemical consistency, and follow logically coherent multi-step pathways. We address this by introducing oMeBench, the first large-scale, expert-curated benchmark for organic mechanism reasoning in organic chemistry. It comprises over 10,000 annotated mechanistic steps with intermediates, type labels, and difficulty ratings. Furthermore, to evaluate LLM capability more precisely and enable fine-grained scoring, we propose oMeS, a dynamic evaluation framework that combines step-level logic and chemical similarity. We analyze the performance of state-of-the-art LLMs, and our results show that although current models display promising chemical intuition, they struggle with correct and consistent multi-step reasoning. Notably, we find that using prompting strategy and fine-tuning a specialist model on our proposed dataset increases performance by 50% over the leading closed-source model. We hope that oMeBench will serve as a rigorous foundation for advancing AI systems toward genuine chemical reasoning.

Ensuring safety in reinforcement learning (RL)-based robotic systems is a critical challenge, especially in contact-rich tasks within unstructured environments. While the state-of-the-art safe RL approaches mitigate risks through safe exploration or high-level recovery mechanisms, they often overlook low-level execution safety, where reflexive responses to potential hazards are crucial. Similarly, variable impedance control (VIC) enhances safety by adjusting the robot's mechanical response, yet lacks a systematic way to adapt parameters, such as stiffness and damping throughout the task. In this paper, we propose Bresa, a Bio-inspired Reflexive Hierarchical Safe RL method inspired by biological reflexes. Our method decouples task learning from safety learning, incorporating a safety critic network that evaluates action risks and operates at a higher frequency than the task solver. Unlike existing recovery-based methods, our safety critic functions at a low-level control layer, allowing real-time intervention when unsafe conditions arise. The task-solving RL policy, running at a lower frequency, focuses on high-level planning (decision-making), while the safety critic ensures instantaneous safety corrections. We validate Bresa on multiple tasks including a contact-rich robotic task, demonstrating its reflexive ability to enhance safety, and adaptability in unforeseen dynamic environments. Our results show that Bresa outperforms the baseline, providing a robust and reflexive safety mechanism that bridges the gap between high-level planning and low-level execution. Real-world experiments and supplementary material are available at project website https://jack-sherman01.github.io/Bresa.

Scalable and cost-effective solutions to renewable energy storage are essential to addressing the world's rising energy needs while reducing climate change. As we increase our reliance on renewable energy sources such as wind and solar, which produce intermittent power, storage is needed to transfer power from times of peak generation to peak demand. This may require the storage of power for hours, days, or months. One solution that offers the potential of scaling to nation-sized grids is the conversion of renewable energy to other fuels, such as hydrogen or methane. To be widely adopted, this process requires cost-effective solutions to running electrochemical reactions. An open challenge is finding low-cost electrocatalysts to drive these reactions at high rates. Through the use of quantum mechanical simulations (density functional theory), new catalyst structures can be tested and evaluated. Unfortunately, the high computational cost of these simulations limits the number of structures that may be tested. The use of machine learning may provide a method to efficiently approximate these calculations, leading to new approaches in finding effective electrocatalysts. In this paper, we provide an introduction to the challenges in finding suitable electrocatalysts, how machine learning may be applied to the problem, and the use of the Open Catalyst Project OC20 dataset for model training.

We study an autonomous model of a Maxwell demon that works by rectifying thermal fluctuations of chemical reactions. It constitutes the chemical analog of a recently studied electronic demon. We characterize its scaling behavior in the macroscopic limit, its performances, and the impact of potential internal delays. We obtain analytical expressions for all quantities of interest, namely, the generated reverse chemical current, the output power, the transduction efficiency, and the correlations between the numbers of molecules. Due to a bound on the nonequilibrium response of its chemical reaction network, we find that, contrary to the electronic case, there is no way for the Maxwell demon to generate a finite output in the macroscopic limit. Finally, we analyze the information thermodynamics of the Maxwell demon from a bipartite perspective. In the limit of a fast demon, the information flow is obtained, its pattern in the state space is discussed, and the behavior of the partial efficiencies related to the measurement and the feedback processes is examined.

Reinforcement learning provides a powerful and flexible framework for automated acquisition of robotic motion skills. However, applying reinforcement learning requires a sufficiently detailed representation of the state, including the configuration of task-relevant objects. We present an approach that automates state-space construction by learning a state representation directly from camera images. Our method uses a deep spatial autoencoder to acquire a set of feature points that describe the environment for the current task, such as the positions of objects, and then learns a motion skill with these feature points using an efficient reinforcement learning method based on local linear models. The resulting controller reacts continuously to the learned feature points, allowing the robot to dynamically manipulate objects in the world with closed-loop control. We demonstrate our method with a PR2 robot on tasks that include pushing a free-standing toy block, picking up a bag of rice using a spatula, and hanging a loop of rope on a hook at various positions. In each task, our method automatically learns to track task-relevant objects and manipulate their configuration with the robot's arm.

Feedforward steering control is a key component of hierarchical control architectures for autonomous racing. The goal is to reduce steering corrections from the feedback controllers by predicting the vehicle's inverse lateral dynamics. This paper presents a systematic benchmark of two learning-based and two empirical (analytical) feedforward steering controllers. We introduce a new ehd formulation based on a polynomial surface fit that captures velocity-dependent nonlinear steering behavior with minimal parametrization. We test the feedforward controllers in a high-fidelity simulation framework based on the real-world Abu Dhabi Autonomous Racing League competition, using a high-fidelity double-track vehicle dynamics simulator. Open-loop evaluation shows that the learning-based controllers achieve the lowest prediction errors; however, closed-loop testing reveals that this improved accuracy does not translate into superior path tracking performance or lap times, even after iterative fine-tuning. In contrast, the proposed EHD approach achieves the best overall closed-loop robustness and lap time, highlighting the necessity of evaluating feedforward strategies within the complete trajectory planning and control software stack. Our code is available at https://github.com/TUMRT/steering_ff_control.

Flawed planning from VLM-driven embodied agents poses significant safety hazards, hindering their deployment in real-world household tasks. However, existing static, non-interactive evaluation paradigms fail to adequately assess risks within these interactive environments, since they cannot simulate dynamic risks that emerge from an agent's actions and rely on unreliable post-hoc evaluations that ignore unsafe intermediate steps. To bridge this critical gap, we propose evaluating an agent's interactive safety: its ability to perceive emergent risks and execute mitigation steps in the correct procedural order. We thus present IS-Bench, the first multi-modal benchmark designed for interactive safety, featuring 161 challenging scenarios with 388 unique safety risks instantiated in a high-fidelity simulator. Crucially, it facilitates a novel process-oriented evaluation that verifies whether risk mitigation actions are performed before/after specific risk-prone steps. Extensive experiments on leading VLMs, including the GPT-4o and Gemini-2.5 series, reveal that current agents lack interactive safety awareness, and that while safety-aware Chain-of-Thought can improve performance, it often compromises task completion. By highlighting these critical limitations, IS-Bench provides a foundation for developing safer and more reliable embodied AI systems.

Recent advances in real-world applications of reinforcement learning (RL) have relied on the ability to accurately simulate systems at scale. However, domains such as fluid dynamical systems exhibit complex dynamic phenomena that are hard to simulate at high integration rates, limiting the direct application of modern deep RL algorithms to often expensive or safety critical hardware. In this work, we introduce "Box o Flows", a novel benchtop experimental control system for systematically evaluating RL algorithms in dynamic real-world scenarios. We describe the key components of the Box o Flows, and through a series of experiments demonstrate how state-of-the-art model-free RL algorithms can synthesize a variety of complex behaviors via simple reward specifications. Furthermore, we explore the role of offline RL in data-efficient hypothesis testing by reusing past experiences. We believe that the insights gained from this preliminary study and the availability of systems like the Box o Flows support the way forward for developing systematic RL algorithms that can be generally applied to complex, dynamical systems. Supplementary material and videos of experiments are available at https://sites.google.com/view/box-o-flows/home.

Imitation learning (IL) enables efficient skill acquisition from demonstrations but often struggles with long-horizon tasks and high-precision control due to compounding errors. Residual policy learning offers a promising, model-agnostic solution by refining a base policy through closed-loop corrections. However, existing approaches primarily focus on local corrections to the base policy, lacking a global understanding of state evolution, which limits robustness and generalization to unseen scenarios. To address this, we propose incorporating global dynamics modeling to guide residual policy updates. Specifically, we leverage Koopman operator theory to impose linear time-invariant structure in a learned latent space, enabling reliable state transitions and improved extrapolation for long-horizon prediction and unseen environments. We introduce KORR (Koopman-guided Online Residual Refinement), a simple yet effective framework that conditions residual corrections on Koopman-predicted latent states, enabling globally informed and stable action refinement. We evaluate KORR on long-horizon, fine-grained robotic furniture assembly tasks under various perturbations. Results demonstrate consistent gains in performance, robustness, and generalization over strong baselines. Our findings further highlight the potential of Koopman-based modeling to bridge modern learning methods with classical control theory.

Reaction diagram parsing (RxnDP) is critical for extracting chemical synthesis information from literature. Although recent Vision-Language Models (VLMs) have emerged as a promising paradigm to automate this complex visual reasoning task, their application is fundamentally bottlenecked by the inability to align visual chemical entities with pre-trained knowledge, alongside the inherent discrepancy between token-level training and reaction-level evaluation. To address these dual challenges, this work enhances VLM-based RxnDP from two complementary perspectives: prompting representation and learning paradigms. First, we propose Identifier as Visual Prompting (IdtVP), which leverages naturally occurring molecule identifiers (e.g., bold numerals like 1a) to activate the chemical knowledge acquired during VLM pre-training. IdtVP enables powerful zero-shot and out-of-distribution capabilities, outperforming existing prompting strategies. Second, to further optimize performance within fine-tuning paradigms, we introduce Re3-DAPO, a reinforcement learning algorithm that leverages verifiable rewards to directly optimize reaction-level metrics, thereby achieving consistent gains over standard supervised fine-tuning. Additionally, we release the ScannedRxn benchmark, comprising scanned historical reaction diagrams with real-world artifacts, to rigorously assess model robustness and out-of-distribution ability. Our contributions advance the accuracy and generalization of VLM-based reaction diagram parsing. We will release data, models, and code on GitHub.

Recovering governing Ordinary Differential Equations (ODEs) from data is a central challenge in modeling dynamical systems across scientific domains. Existing approaches cast discovery as a static inference problem over fixed datasets, assuming that the observed trajectories are sufficiently informative. However, dynamical systems evolve over large state spaces, and limited data can make multiple equations observationally indistinguishable, leading to identifiability gaps and the recovery of incorrect governing equations. To address this, we introduce LLM-ACES, or LLM-guided Active Closed-loop Equation Search, a closed-loop framework that jointly optimizes symbolic hypothesis construction and adaptive data acquisition. In LLM-ACES, a large language model (LLM) proposes operator priors that partition the large search space into distinct regions, within which candidate equations are fit to the observed data. The disagreement among these candidates guides the acquisition of informative trajectories, creating a feedback loop that iteratively refines both the hypothesis space and the discovered dynamics. On 122 ODE systems spanning ODEBench and ODEBase, LLM-ACES achieves the lowest median NMSE, outperforming state-of-the-art baselines by several orders of magnitude while achieving a high symbolic accuracy of 46.2% and 52.4%, respectively. Our analysis further shows that LLM-ACES is sample-efficient, achieving better performance with one-tenth the data. Furthermore, LLM-ACES's feedback-driven data acquisition makes it robust to noise and recovers the correct symbolic structure, while baselines introduce spurious terms that fit the data locally but obscure the true governing relationships.

We present a versatile NeRF-based simulator for testing autonomous driving (AD) software systems, designed with a focus on sensor-realistic closed-loop evaluation and the creation of safety-critical scenarios. The simulator learns from sequences of real-world driving sensor data and enables reconfigurations and renderings of new, unseen scenarios. In this work, we use our simulator to test the responses of AD models to safety-critical scenarios inspired by the European New Car Assessment Programme (Euro NCAP). Our evaluation reveals that, while state-of-the-art end-to-end planners excel in nominal driving scenarios in an open-loop setting, they exhibit critical flaws when navigating our safety-critical scenarios in a closed-loop setting. This highlights the need for advancements in the safety and real-world usability of end-to-end planners. By publicly releasing our simulator and scenarios as an easy-to-run evaluation suite, we invite the research community to explore, refine, and validate their AD models in controlled, yet highly configurable and challenging sensor-realistic environments. Code and instructions can be found at https://github.com/atonderski/neuro-ncap

Accurately modeling chemical reactions at the atomistic level requires high-level electronic structure theory due to the presence of unpaired electrons and the need to properly describe bond breaking and making energetics. Commonly used approaches such as Density Functional Theory (DFT) frequently fail for this task due to deficiencies that are well recognized. However, for high-fidelity approaches, creating large datasets of energies and forces for reactive processes to train machine learning interatomic potentials or force fields is daunting. For example, the use of the unrestricted coupled cluster level of theory has previously been seen as unfeasible due to high computational costs, the lack of analytical gradients in many computational codes, and additional challenges such as constructing suitable basis set corrections for forces. In this work, we develop new methods and workflows to overcome the challenges inherent to automating unrestricted coupled cluster calculations. Using these advancements, we create a dataset of gas-phase reactions containing energies and forces for 3119 different organic molecules configurations calculated at the gold-standard level of unrestricted CCSD(T) (coupled cluster singles doubles and perturbative triples). With this dataset, we provide an analysis of the differences between the density functional and unrestricted CCSD(T) descriptions. We develop a transferable machine learning interatomic potential for gas-phase reactions, trained on unrestricted CCSD(T) data, and demonstrate the advantages of transitioning away from DFT data. Transitioning from training to DFT to training to UCCSD(T) datasets yields an improvement of more than 0.1 eV/Å in force accuracy and over 0.1 eV in activation energy reproduction.

A major challenge in autonomous vehicle research is modeling agent behaviors, which has critical applications including constructing realistic and reliable simulations for off-board evaluation and forecasting traffic agents motion for onboard planning. While supervised learning has shown success in modeling agents across various domains, these models can suffer from distribution shift when deployed at test-time. In this work, we improve the reliability of agent behaviors by closed-loop fine-tuning of behavior models with reinforcement learning. Our method demonstrates improved overall performance, as well as improved targeted metrics such as collision rate, on the Waymo Open Sim Agents challenge. Additionally, we present a novel policy evaluation benchmark to directly assess the ability of simulated agents to measure the quality of autonomous vehicle planners and demonstrate the effectiveness of our approach on this new benchmark.

Spiking Neural Networks (SNNs) can achieve competitive performance by converting already existing well-trained Artificial Neural Networks (ANNs), avoiding further costly training. This property is particularly attractive in Reinforcement Learning (RL), where training through environment interaction is expensive and potentially unsafe. However, existing conversion methods perform poorly in continuous control, where suitable baselines are largely absent. We identify error amplification as the key cause: small action approximation errors become temporally correlated across decision steps, inducing cumulative state distribution shift and severe performance degradation. To address this issue, we propose Cross-Step Residual Potential Initialization (CRPI), a lightweight gradient-free mechanism that carries over residual membrane potentials across decision steps to suppress temporally correlated errors. Experiments on continuous control benchmarks with both vector and visual observations demonstrate that CRPI can be integrated into existing conversion pipelines and substantially recovers lost performance. Our results highlight continuous control as a critical and challenging benchmark for ANN-to-SNN conversion, where small errors can be strongly amplified and impact performance. Code is available at https://github.com/xuzijie32/ANN2SNN-CRPI.

Over the past three decades, numerous controllers have been developed to regulate complex chemical processes, but they have certain limitations. Traditional PI/PID controllers often require customized tuning for various set-point scenarios. On the other hand, MPC frameworks involve resource-intensive steps, and the utilization of black-box machine learning (ML) models can lead to issues such as local minima and infeasibility. Thus, there is a need for an alternative controller paradigm that combines the simplicity of a PI controller with the grade-to-grade (G2G) transferability of an MPC approach. To this end, we developed a novel LSTM controller (LSTMc) as a model-free data-driven controller framework. The LSTMc considers an augmented input tensor that incorporates information on state evolution and error dynamics for the current and previous W time steps, to predict the manipulated input at the next step (u_{t+1}). To demonstrate LSTMc, batch crystallization of dextrose was taken as a representative case study. The desired output for set-point tracking was the mean crystal size (L), with the manipulated input being the jacket temperature (T_j). Extensive training data, encompassing 7000+ different operating conditions, was compiled to ensure comprehensive training of LSTMc across a wide state space region. For comparison, we also designed a PI controller and an LSTM-MPC for different set-point tracking cases. The results consistently showed that LSTMc achieved the lowest set-point deviation (<2\%), three times lower than the MPC. Remarkably, LSTMc maintained this superior performance across all set points, even when sensor measurements contained noise levels of 10\% to 15\%. In summary, by effectively leveraging process data and utilizing sequential ML models, LSTMc offers a superior controller design approach.

An agent trained within a closed system can master any desired capability, as long as the following three conditions hold: (a) it receives sufficiently informative and aligned feedback, (b) its coverage of experience/data is broad enough, and (c) it has sufficient capacity and resource. In this position paper, we justify these conditions, and consider what limitations arise from (a) and (b) in closed systems, when assuming that (c) is not a bottleneck. Considering the special case of agents with matching input and output spaces (namely, language), we argue that such pure recursive self-improvement, dubbed "Socratic learning", can boost performance vastly beyond what is present in its initial data or knowledge, and is only limited by time, as well as gradual misalignment concerns. Furthermore, we propose a constructive framework to implement it, based on the notion of language games.

In many Reinforcement Learning (RL) papers, learning curves are useful indicators to measure the effectiveness of RL algorithms. However, the complete raw data of the learning curves are rarely available. As a result, it is usually necessary to reproduce the experiments from scratch, which can be time-consuming and error-prone. We present Open RL Benchmark, a set of fully tracked RL experiments, including not only the usual data such as episodic return, but also all algorithm-specific and system metrics. Open RL Benchmark is community-driven: anyone can download, use, and contribute to the data. At the time of writing, more than 25,000 runs have been tracked, for a cumulative duration of more than 8 years. Open RL Benchmark covers a wide range of RL libraries and reference implementations. Special care is taken to ensure that each experiment is precisely reproducible by providing not only the full parameters, but also the versions of the dependencies used to generate it. In addition, Open RL Benchmark comes with a command-line interface (CLI) for easy fetching and generating figures to present the results. In this document, we include two case studies to demonstrate the usefulness of Open RL Benchmark in practice. To the best of our knowledge, Open RL Benchmark is the first RL benchmark of its kind, and the authors hope that it will improve and facilitate the work of researchers in the field.

This paper aims to overcome a major obstacle in scaling RL for reasoning with LLMs, namely the collapse of policy entropy. Such phenomenon is consistently observed across vast RL runs without entropy intervention, where the policy entropy dropped sharply at the early training stage, this diminished exploratory ability is always accompanied with the saturation of policy performance. In practice, we establish a transformation equation R=-a*e^H+b between entropy H and downstream performance R. This empirical law strongly indicates that, the policy performance is traded from policy entropy, thus bottlenecked by its exhaustion, and the ceiling is fully predictable H=0, R=-a+b. Our finding necessitates entropy management for continuous exploration toward scaling compute for RL. To this end, we investigate entropy dynamics both theoretically and empirically. Our derivation highlights that, the change in policy entropy is driven by the covariance between action probability and the change in logits, which is proportional to its advantage when using Policy Gradient-like algorithms. Empirical study shows that, the values of covariance term and entropy differences matched exactly, supporting the theoretical conclusion. Moreover, the covariance term stays mostly positive throughout training, further explaining why policy entropy would decrease monotonically. Through understanding the mechanism behind entropy dynamics, we motivate to control entropy by restricting the update of high-covariance tokens. Specifically, we propose two simple yet effective techniques, namely Clip-Cov and KL-Cov, which clip and apply KL penalty to tokens with high covariances respectively. Experiments show that these methods encourage exploration, thus helping policy escape entropy collapse and achieve better downstream performance.

In this work, we investigate the data-driven safe control synthesis problem for unknown dynamic systems. We first formulate the safety synthesis problem as a robust convex program (RCP) based on notion of control barrier function. To resolve the issue of unknown system dynamic, we follow the existing approach by converting the RCP to a scenario convex program (SCP) by randomly collecting finite samples of system trajectory. However, to improve the sample efficiency to achieve a desired confidence bound, we provide a new posteriori method with validation tests. Specifically, after collecting a set of data for the SCP, we further collect another set of independent validate data as posterior information to test the obtained solution. We derive a new overall confidence bound for the safety of the controller that connects the original sample data, the support constraints, and the validation data. The efficiency of the proposed approach is illustrated by a case study of room temperature control. We show that, compared with existing methods, the proposed approach can significantly reduce the required number of sample data to achieve a desired confidence bound.

We present VLA Foundry, an open-source framework that unifies LLM, VLM, and VLA training in a single codebase. Most open-source VLA efforts specialize on the action training stage, often stitching together incompatible pretraining pipelines. VLA Foundry instead provides a shared training stack with end-to-end control, from language pretraining to action-expert fine-tuning. VLA Foundry supports both from-scratch training and pretrained backbones from Hugging Face. To demonstrate the utility of our framework, we train and release two types of models: the first trained fully from scratch through our LLM-->VLM-->VLA pipeline and the second built on the pretrained Qwen3-VL backbone. We evaluate closed-loop policy performance of both models on LBM Eval, an open-data, open-source simulator. We also contribute usability improvements to the simulator and the STEP analysis tools for easier public use. In the nominal evaluation setting, our fully-open from-scratch model is on par with our prior closed-source work and substituting in the Qwen3-VL backbone leads to a strong multi-task table top manipulation policy outperforming our baseline by a wide margin. The VLA Foundry codebase is available at https://github.com/TRI-ML/vla_foundry and all multi-task model weights are released on https://huggingface.co/collections/TRI-ML/vla-foundry. Additional qualitative videos are available on the project website https://tri-ml.github.io/vla_foundry.

Large Language Models (LLMs) produce a controllability gap in safety-critical engineering: even low rates of undetected constraint violations render a system undeployable. Current orchestration paradigms suffer from sycophantic compliance, context attention decay [Liu et al., 2024], and stochastic oscillation during self-correction [Huang et al., 2024]. We introduce the Convergent AI Agent Framework (CAAF), which transitions agentic workflows from open-loop generation to closed-loop Fail-Safe Determinism via three pillars: (1) Recursive Atomic Decomposition with physical context firewalls; (2) Harness as an Asset, formalizing domain invariants into machine-readable registries enforced by a deterministic Unified Assertion Interface (UAI); and (3) Structured Semantic Gradients with State Locking for monotonic convergence. Empirical evaluation across two domains -- SAE Level 3 (L3) autonomous driving (AD) (n=30, 7 conditions) and pharmaceutical continuous flow reactor design (n=20, 4 conditions including a Mono+UAI ablation) -- shows that CAAF-all-GPT-4o-mini achieves 100% paradox detection while monolithic GPT-4o achieves 0% (even at temperature=0). The pharmaceutical benchmark features 7 simultaneous constraints with nonlinear Arrhenius interactions and a 3-way minimal unsatisfiable subset, representing a structurally harder challenge than the 2-constraint AD paradox. Alternative multi-agent architectures (debate, sequential checking) also achieve 0% across 80 trials, confirming that CAAF's reliability derives from its deterministic UAI, not from multi-agent orchestration per se. A Mono+UAI ablation (95%) isolates UAI as the core contribution. CAAF's reliability is invariant to prompt hints; all components use a single commodity model, enabling fully offline deployment.

Machine learning has achieved remarkable success in many applications. However, existing studies are largely based on the closed-world assumption, which assumes that the environment is stationary, and the model is fixed once deployed. In many real-world applications, this fundamental and rather naive assumption may not hold because an open environment is complex, dynamic, and full of unknowns. In such cases, rejecting unknowns, discovering novelties, and then incrementally learning them, could enable models to be safe and evolve continually as biological systems do. This paper provides a holistic view of open-world machine learning by investigating unknown rejection, novel class discovery, and class-incremental learning in a unified paradigm. The challenges, principles, and limitations of current methodologies are discussed in detail. Finally, we discuss several potential directions for future research. This paper aims to provide a comprehensive introduction to the emerging open-world machine learning paradigm, to help researchers build more powerful AI systems in their respective fields, and to promote the development of artificial general intelligence.

A central challenge of the clean energy transition is the development of catalysts for low-emissions technologies. Recent advances in Machine Learning for quantum chemistry drastically accelerate the computation of catalytic activity descriptors such as adsorption energies. Here we introduce AdsorbRL, a Deep Reinforcement Learning agent aiming to identify potential catalysts given a multi-objective binding energy target, trained using offline learning on the Open Catalyst 2020 and Materials Project data sets. We experiment with Deep Q-Network agents to traverse the space of all ~160,000 possible unary, binary and ternary compounds of 55 chemical elements, with very sparse rewards based on adsorption energy known for only between 2,000 and 3,000 catalysts per adsorbate. To constrain the actions space, we introduce Random Edge Traversal and train a single-objective DQN agent on the known states subgraph, which we find strengthens target binding energy by an average of 4.1 eV. We extend this approach to multi-objective, goal-conditioned learning, and train a DQN agent to identify materials with the highest (respectively lowest) adsorption energies for multiple simultaneous target adsorbates. We experiment with Objective Sub-Sampling, a novel training scheme aimed at encouraging exploration in the multi-objective setup, and demonstrate simultaneous adsorption energy improvement across all target adsorbates, by an average of 0.8 eV. Overall, our results suggest strong potential for Deep Reinforcement Learning applied to the inverse catalysts design problem.

We discuss the use of tunneling electron current to control and catalyze chemical reactions. Assuming the separation of time scales for electronic and nuclear dynamics we employ the Langevin equation for the reaction coordinate. The Langevin equation contains current-induced forces and is used to define nonequilibrium, effective potential energy surface for current-carrying molecular systems. The current-induced forces are computed via Keldysh nonequilibrium Green's functions. Once the nonequilibrium, current-depended potential energy surface is defined, the chemical reaction is modeled as an escape of a Brownian particle from the potential well. We demonstrate that the barrier between the reactant and the product states can be controlled by the bias voltage. When the molecule is asymmetrically coupled to the electrodes, the reaction can be catalyzed or stopped depending on the polarity of the tunneling current.

Long-horizon robotic manipulation poses significant challenges for autonomous systems, requiring extended reasoning, precise execution, and robust error recovery across complex sequential tasks. Current approaches, whether based on static planning or end-to-end visuomotor policies, suffer from error accumulation and lack effective verification mechanisms during execution, limiting their reliability in real-world scenarios. We present Agentic Robot, a brain-inspired framework that addresses these limitations through Standardized Action Procedures (SAP)--a novel coordination protocol governing component interactions throughout manipulation tasks. Drawing inspiration from Standardized Operating Procedures (SOPs) in human organizations, SAP establishes structured workflows for planning, execution, and verification phases. Our architecture comprises three specialized components: (1) a large reasoning model that decomposes high-level instructions into semantically coherent subgoals, (2) a vision-language-action executor that generates continuous control commands from real-time visual inputs, and (3) a temporal verifier that enables autonomous progression and error recovery through introspective assessment. This SAP-driven closed-loop design supports dynamic self-verification without external supervision. On the LIBERO benchmark, Agentic Robot achieves state-of-the-art performance with an average success rate of 79.6\%, outperforming SpatialVLA by 6.1\% and OpenVLA by 7.4\% on long-horizon tasks. These results demonstrate that SAP-driven coordination between specialized components enhances both performance and interpretability in sequential manipulation, suggesting significant potential for reliable autonomous systems. Project Github: https://agentic-robot.github.io.

Recent breakthroughs in large language models (LLMs) on reasoning tasks rely heavily on massive, high-quality datasets-typically human-annotated and thus difficult to scale. While data synthesis or distillation offers a promising alternative, existing methods struggle with inconsistent data quality and an inability to dynamically adapt to the evolving capabilities of the model, leading to suboptimal training signals. To address these limitations, we introduce Socratic-Zero, a fully autonomous framework that generates high-quality training data from minimal seed examples through the co-evolution of three agents: the Teacher, the Solver, and the Generator. The Solver continuously refines its reasoning by learning from preference feedback on both successful and failed trajectories; the Teacher adaptively crafts increasingly challenging questions based on the Solver's weaknesses; and the Generator distills the Teacher's question-design strategy to enable scalable, high-fidelity curriculum generation. This closed-loop system produces a self-improving curriculum-requiring no pre-existing tasks or labels. Remarkably, starting from only 100 seed questions, our Socratic-Solver-8B achieves an average gain of +20.2 percentage points over prior data synthesis methods across seven mathematical reasoning benchmarks (AMC23, AIME24-25, Olympiad, MATH-500, Minerva, and GSM8K), with consistent gains on both Qwen3 and GLM4 series models. Even more surprisingly, synthetic data from Socratic-Generator-32B enables student LLMs to achieve superior performance compared to other state-of-the-art (SOTA) commercial LLMs on these benchmarks, including Qwen3-235B-A22B, DeepSeek-V3.1-671B, GPT-5, Gemini-2.5-Pro, Grok-4, and Claude-4.1-Opus.

An ideal traffic simulator replicates the realistic long-term point-to-point trip that a self-driving system experiences during deployment. Prior models and benchmarks focus on closed-loop motion simulation for initial agents in a scene. This is problematic for long-term simulation. Agents enter and exit the scene as the ego vehicle enters new regions. We propose InfGen, a unified next-token prediction model that performs interleaved closed-loop motion simulation and scene generation. InfGen automatically switches between closed-loop motion simulation and scene generation mode. It enables stable long-term rollout simulation. InfGen performs at the state-of-the-art in short-term (9s) traffic simulation, and significantly outperforms all other methods in long-term (30s) simulation. The code and model of InfGen will be released at https://orangesodahub.github.io/InfGen

Human motion capture from monocular videos has made significant progress in recent years. However, modern approaches often produce temporal artifacts, e.g. in form of jittery motion and struggle to achieve smooth and physically plausible motions. Explicitly integrating physics, in form of internal forces and exterior torques, helps alleviating these artifacts. Current state-of-the-art approaches make use of an automatic PD controller to predict torques and reaction forces in order to re-simulate the input kinematics, i.e. the joint angles of a predefined skeleton. However, due to imperfect physical models, these methods often require simplifying assumptions and extensive preprocessing of the input kinematics to achieve good performance. To this end, we propose a novel method to selectively incorporate the physics models with the kinematics observations in an online setting, inspired by a neural Kalman-filtering approach. We develop a control loop as a meta-PD controller to predict internal joint torques and external reaction forces, followed by a physics-based motion simulation. A recurrent neural network is introduced to realize a Kalman filter that attentively balances the kinematics input and simulated motion, resulting in an optimal-state dynamics prediction. We show that this filtering step is crucial to provide an online supervision that helps balancing the shortcoming of the respective input motions, thus being important for not only capturing accurate global motion trajectories but also producing physically plausible human poses. The proposed approach excels in the physics-based human pose estimation task and demonstrates the physical plausibility of the predictive dynamics, compared to state of the art. The code is available on https://github.com/cuongle1206/OSDCap

Imitation learning for end-to-end driving trains policies only on expert demonstrations. Once deployed in a closed loop, such policies lack recovery data: small mistakes cannot be corrected and quickly compound into failures. A promising direction is to generate alternative viewpoints and trajectories beyond the logged path. Prior work explores photorealistic digital twins via neural rendering or game engines, but these methods are prohibitively slow and costly, and thus mainly used for evaluation. In this work, we argue that photorealism is unnecessary for training end-to-end planners. What matters is semantic fidelity and scalability: driving depends on geometry and dynamics, not textures or lighting. Motivated by this, we propose 3D Rasterization, which replaces costly rendering with lightweight rasterization of annotated primitives, enabling augmentations such as counterfactual recovery maneuvers and cross-agent view synthesis. To transfer these synthetic views effectively to real-world deployment, we introduce a Raster-to-Real feature-space alignment that bridges the sim-to-real gap. Together, these components form Rasterization Augmented Planning (RAP), a scalable data augmentation pipeline for planning. RAP achieves state-of-the-art closed-loop robustness and long-tail generalization, ranking first on four major benchmarks: NAVSIM v1/v2, Waymo Open Dataset Vision-based E2E Driving, and Bench2Drive. Our results show that lightweight rasterization with feature alignment suffices to scale E2E training, offering a practical alternative to photorealistic rendering. Project page: https://alan-lanfeng.github.io/RAP/.

Developing autonomous agents that can interact with changing environments is an open challenge in machine learning. Robustness is particularly important in these settings as agents are often fit offline on expert demonstrations but deployed online where they must generalize to the closed feedback loop within the environment. In this work, we explore the application of recurrent neural networks to tasks of this nature and understand how a parameterization of their recurrent connectivity influences robustness in closed-loop settings. Specifically, we represent the recurrent connectivity as a function of rank and sparsity and show both theoretically and empirically that modulating these two variables has desirable effects on network dynamics. The proposed low-rank, sparse connectivity induces an interpretable prior on the network that proves to be most amenable for a class of models known as closed-form continuous-time neural networks (CfCs). We find that CfCs with fewer parameters can outperform their full-rank, fully-connected counterparts in the online setting under distribution shift. This yields memory-efficient and robust agents while opening a new perspective on how we can modulate network dynamics through connectivity.

Vision-Language-Action (VLA) models trained via imitation learning suffer from significant performance degradation in data-scarce scenarios due to their reliance on large-scale demonstration datasets. Although reinforcement learning (RL)-based post-training has proven effective in addressing data scarcity, its application to VLA models is hindered by the non-resettable nature of real-world environments. This limitation is particularly critical in high-risk domains such as industrial automation, where interactions often induce state changes that are costly or infeasible to revert. Furthermore, existing VLA approaches lack a reliable mechanism for detecting task completion, leading to redundant actions that reduce overall task success rates. To address these challenges, we propose World-Env, an RL-based post-training framework that replaces physical interaction with a low-cost, world model-based virtual simulator. World-Env consists of two key components: (1) a video-based world simulator that generates temporally consistent future visual observations, and (2) a vision-language model (VLM)-guided instant reflector that provides continuous reward signals and predicts action termination. This simulated environment enables VLA models to safely explore and generalize beyond their initial imitation learning distribution. Our method achieves notable performance gains with as few as five expert demonstrations per task. Experiments on complex robotic manipulation tasks demonstrate that World-Env effectively overcomes the data inefficiency, safety constraints, and inefficient execution of conventional VLA models that rely on real-world interaction, offering a practical and scalable solution for post-training in resource-constrained settings.