Daily Papers

Agents based on large language models have shown great potential in accelerating scientific discovery by leveraging their rich background knowledge and reasoning capabilities. In this paper, we introduce BioDiscoveryAgent, an agent that designs new experiments, reasons about their outcomes, and efficiently navigates the hypothesis space to reach desired solutions. We demonstrate our agent on the problem of designing genetic perturbation experiments, where the aim is to find a small subset out of many possible genes that, when perturbed, result in a specific phenotype (e.g., cell growth). Utilizing its biological knowledge, BioDiscoveryAgent can uniquely design new experiments without the need to train a machine learning model or explicitly design an acquisition function as in Bayesian optimization. Moreover, BioDiscoveryAgent, using Claude 3.5 Sonnet, achieves an average of 21% improvement in predicting relevant genetic perturbations across six datasets, and a 46% improvement in the harder task of non-essential gene perturbation, compared to existing Bayesian optimization baselines specifically trained for this task. Our evaluation includes one dataset that is unpublished, ensuring it is not part of the language model's training data. Additionally, BioDiscoveryAgent predicts gene combinations to perturb more than twice as accurately as a random baseline, a task so far not explored in the context of closed-loop experiment design. The agent also has access to tools for searching the biomedical literature, executing code to analyze biological datasets, and prompting another agent to critically evaluate its predictions. Overall, BioDiscoveryAgent is interpretable at every stage, representing an accessible new paradigm in the computational design of biological experiments with the potential to augment scientists' efficacy.

Detecting and segmenting object instances is a common task in biomedical applications. Examples range from detecting lesions on functional magnetic resonance images, to the detection of tumours in histopathological images and extracting quantitative single-cell information from microscopy imagery, where cell segmentation is a major bottleneck. Attention-based transformers are state-of-the-art in a range of deep learning fields. They have recently been proposed for segmentation tasks where they are beginning to outperforming other methods. We present a novel attention-based cell detection transformer (Cell-DETR) for direct end-to-end instance segmentation. While the segmentation performance is on par with a state-of-the-art instance segmentation method, Cell-DETR is simpler and faster. We showcase the method's contribution in a the typical use case of segmenting yeast in microstructured environments, commonly employed in systems or synthetic biology. For the specific use case, the proposed method surpasses the state-of-the-art tools for semantic segmentation and additionally predicts the individual object instances. The fast and accurate instance segmentation performance increases the experimental information yield for a posteriori data processing and makes online monitoring of experiments and closed-loop optimal experimental design feasible.

Cell segmentation is a major bottleneck in extracting quantitative single-cell information from microscopy data. The challenge is exasperated in the setting of microstructured environments. While deep learning approaches have proven useful for general cell segmentation tasks, existing segmentation tools for the yeast-microstructure setting rely on traditional machine learning approaches. Here we present convolutional neural networks trained for multiclass segmenting of individual yeast cells and discerning these from cell-similar microstructures. We give an overview of the datasets recorded for training, validating and testing the networks, as well as a typical use-case. We showcase the method's contribution to segmenting yeast in microstructured environments with a typical synthetic biology application in mind. The models achieve robust segmentation results, outperforming the previous state-of-the-art in both accuracy and speed. The combination of fast and accurate segmentation is not only beneficial for a posteriori data processing, it also makes online monitoring of thousands of trapped cells or closed-loop optimal experimental design feasible from an image processing perspective.

Perovskite solar cells (PSCs) have rapidly emerged as a leading contender in next-generation photovoltaic technologies, owing to their exceptional power conversion efficiencies and advantageous material properties. Despite these advances, challenges such as long-term stability, environmental sustainability, and scalable manufacturing continue to hinder their commercialization. Precursor additive engineering has shown promise in addressing these issues by enhancing both the performance and durability of PSCs. However, the explosive growth of scientific literature and the complex interplay of materials, processes, and device architectures make it increasingly difficult for researchers to efficiently access, organize, and utilize domain knowledge in this rapidly evolving field. To address this gap, we introduce Perovskite-R1, a specialized large language model (LLM) with advanced reasoning capabilities tailored for the discovery and design of PSC precursor additives. By systematically mining and curating 1,232 high-quality scientific publications and integrating a comprehensive library of 33,269 candidate materials, we constructed a domain-specific instruction-tuning dataset using automated question-answer generation and chain-of-thought reasoning. Fine-tuning the QwQ-32B model on this dataset resulted in Perovskite-R1, which can intelligently synthesize literature insights and generate innovative and practical solutions for defect passivation and the selection of precursor additives. Experimental validation of several model-proposed strategies confirms their effectiveness in improving material stability and performance. Our work demonstrates the potential of domain-adapted LLMs in accelerating materials discovery and provides a closed-loop framework for intelligent, data-driven advancements in perovskite photovoltaic research.

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.

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.

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.

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.

Indirect experiments provide a valuable framework for estimating treatment effects in situations where conducting randomized control trials (RCTs) is impractical or unethical. Unlike RCTs, indirect experiments estimate treatment effects by leveraging (conditional) instrumental variables, enabling estimation through encouragement and recommendation rather than strict treatment assignment. However, the sample efficiency of such estimators depends not only on the inherent variability in outcomes but also on the varying compliance levels of users with the instrumental variables and the choice of estimator being used, especially when dealing with numerous instrumental variables. While adaptive experiment design has a rich literature for direct experiments, in this paper we take the initial steps towards enhancing sample efficiency for indirect experiments by adaptively designing a data collection policy over instrumental variables. Our main contribution is a practical computational procedure that utilizes influence functions to search for an optimal data collection policy, minimizing the mean-squared error of the desired (non-linear) estimator. Through experiments conducted in various domains inspired by real-world applications, we showcase how our method can significantly improve the sample efficiency of indirect experiments.

We introduce a gradient-free framework for Bayesian Optimal Experimental Design (BOED) in sequential settings, aimed at complex systems where gradient information is unavailable. Our method combines Ensemble Kalman Inversion (EKI) for design optimization with the Affine-Invariant Langevin Dynamics (ALDI) sampler for efficient posterior sampling-both of which are derivative-free and ensemble-based. To address the computational challenges posed by nested expectations in BOED, we propose variational Gaussian and parametrized Laplace approximations that provide tractable upper and lower bounds on the Expected Information Gain (EIG). These approximations enable scalable utility estimation in high-dimensional spaces and PDE-constrained inverse problems. We demonstrate the performance of our framework through numerical experiments ranging from linear Gaussian models to PDE-based inference tasks, highlighting the method's robustness, accuracy, and efficiency in information-driven experimental design.

Sample efficiency and exploration remain major challenges in online reinforcement learning (RL). A powerful approach that can be applied to address these issues is the inclusion of offline data, such as prior trajectories from a human expert or a sub-optimal exploration policy. Previous methods have relied on extensive modifications and additional complexity to ensure the effective use of this data. Instead, we ask: can we simply apply existing off-policy methods to leverage offline data when learning online? In this work, we demonstrate that the answer is yes; however, a set of minimal but important changes to existing off-policy RL algorithms are required to achieve reliable performance. We extensively ablate these design choices, demonstrating the key factors that most affect performance, and arrive at a set of recommendations that practitioners can readily apply, whether their data comprise a small number of expert demonstrations or large volumes of sub-optimal trajectories. We see that correct application of these simple recommendations can provide a 2.5times improvement over existing approaches across a diverse set of competitive benchmarks, with no additional computational overhead. We have released our code at https://github.com/ikostrikov/rlpd.

This paper presents a data-driven, task-specific paradigm for experimental design, to shorten acquisition time, reduce costs, and accelerate the deployment of imaging devices. Current approaches in experimental design focus on model-parameter estimation and require specification of a particular model, whereas in imaging, other tasks may drive the design. Furthermore, such approaches often lead to intractable optimization problems in real-world imaging applications. Here we present a new paradigm for experimental design that simultaneously optimizes the design (set of image channels) and trains a machine-learning model to execute a user-specified image-analysis task. The approach obtains data densely-sampled over the measurement space (many image channels) for a small number of acquisitions, then identifies a subset of channels of prespecified size that best supports the task. We propose a method: TADRED for TAsk-DRiven Experimental Design in imaging, to identify the most informative channel-subset whilst simultaneously training a network to execute the task given the subset. Experiments demonstrate the potential of TADRED in diverse imaging applications: several clinically-relevant tasks in magnetic resonance imaging; and remote sensing and physiological applications of hyperspectral imaging. Results show substantial improvement over classical experimental design, two recent application-specific methods within the new paradigm, and state-of-the-art approaches in supervised feature selection. We anticipate further applications of our approach. Code is available: https://github.com/sbb-gh/experimental-design-multichannel

Inverse design refers to the problem of optimizing the input of an objective function in order to enact a target outcome. For many real-world engineering problems, the objective function takes the form of a simulator that predicts how the system state will evolve over time, and the design challenge is to optimize the initial conditions that lead to a target outcome. Recent developments in learned simulation have shown that graph neural networks (GNNs) can be used for accurate, efficient, differentiable estimation of simulator dynamics, and support high-quality design optimization with gradient- or sampling-based optimization procedures. However, optimizing designs from scratch requires many expensive model queries, and these procedures exhibit basic failures on either non-convex or high-dimensional problems.In this work, we show how denoising diffusion models (DDMs) can be used to solve inverse design problems efficiently and propose a particle sampling algorithm for further improving their efficiency. We perform experiments on a number of fluid dynamics design challenges, and find that our approach substantially reduces the number of calls to the simulator compared to standard techniques.

We study experiment design for unique identification of the causal graph of a simple SCM, where the graph may contain cycles. The presence of cycles in the structure introduces major challenges for experiment design as, unlike acyclic graphs, learning the skeleton of causal graphs with cycles may not be possible from merely the observational distribution. Furthermore, intervening on a variable in such graphs does not necessarily lead to orienting all the edges incident to it. In this paper, we propose an experiment design approach that can learn both cyclic and acyclic graphs and hence, unifies the task of experiment design for both types of graphs. We provide a lower bound on the number of experiments required to guarantee the unique identification of the causal graph in the worst case, showing that the proposed approach is order-optimal in terms of the number of experiments up to an additive logarithmic term. Moreover, we extend our result to the setting where the size of each experiment is bounded by a constant. For this case, we show that our approach is optimal in terms of the size of the largest experiment required for uniquely identifying the causal graph in the worst case.

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.

Recent studies have shown LLMs possess some ability to improve their responses when given external feedback. However, it remains unclear how effectively and thoroughly these models can incorporate extrinsic feedback. In an ideal scenario, if LLMs receive near-perfect and complete feedback, we would expect them to fully integrate the feedback and change their incorrect answers to correct ones. In this paper, we systematically investigate LLMs' ability to incorporate feedback by designing a controlled experimental environment. For each problem, a solver model attempts a solution, then a feedback generator with access to near-complete ground-truth answers produces targeted feedback, after which the solver tries again. We evaluate this pipeline across a diverse range of tasks, including math reasoning, knowledge reasoning, scientific reasoning, and general multi-domain evaluations with state-of-the-art language models including Claude 3.7 (with and without extended thinking). Surprisingly, even under these near-ideal conditions, solver models consistently show resistance to feedback, a limitation that we term FEEDBACK FRICTION. To mitigate this limitation, we experiment with sampling-based strategies like progressive temperature increases and explicit rejection of previously attempted incorrect answers, which yield improvements but still fail to help models achieve target performance. We also perform a rigorous exploration of potential causes of FEEDBACK FRICTION, ruling out factors such as model overconfidence and data familiarity. We hope that highlighting this issue in LLMs and ruling out several apparent causes will help future research in self-improvement.

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.

Recent years have witnessed significant advancements in offline reinforcement learning (RL), resulting in the development of numerous algorithms with varying degrees of complexity. While these algorithms have led to noteworthy improvements, many incorporate seemingly minor design choices that impact their effectiveness beyond core algorithmic advances. However, the effect of these design choices on established baselines remains understudied. In this work, we aim to bridge this gap by conducting a retrospective analysis of recent works in offline RL and propose ReBRAC, a minimalistic algorithm that integrates such design elements built on top of the TD3+BC method. We evaluate ReBRAC on 51 datasets with both proprioceptive and visual state spaces using D4RL and V-D4RL benchmarks, demonstrating its state-of-the-art performance among ensemble-free methods in both offline and offline-to-online settings. To further illustrate the efficacy of these design choices, we perform a large-scale ablation study and hyperparameter sensitivity analysis on the scale of thousands of experiments.

It is well-known that inverse dynamics models can improve tracking performance in robot control. These models need to precisely capture the robot dynamics, which consist of well-understood components, e.g., rigid body dynamics, and effects that remain challenging to capture, e.g., stick-slip friction and mechanical flexibilities. Such effects exhibit hysteresis and partial observability, rendering them, particularly challenging to model. Hence, hybrid models, which combine a physical prior with data-driven approaches are especially well-suited in this setting. We present a novel hybrid model formulation that enables us to identify fully physically consistent inertial parameters of a rigid body dynamics model which is paired with a recurrent neural network architecture, allowing us to capture unmodeled partially observable effects using the network memory. We compare our approach against state-of-the-art inverse dynamics models on a 7 degree of freedom manipulator. Using data sets obtained through an optimal experiment design approach, we study the accuracy of offline torque prediction and generalization capabilities of joint learning methods. In control experiments on the real system, we evaluate the model as a feed-forward term for impedance control and show the feedback gains can be drastically reduced to achieve a given tracking accuracy.

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.

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.

We introduce a gradient-based approach for the problem of Bayesian optimal experimental design to learn causal models in a batch setting -- a critical component for causal discovery from finite data where interventions can be costly or risky. Existing methods rely on greedy approximations to construct a batch of experiments while using black-box methods to optimize over a single target-state pair to intervene with. In this work, we completely dispose of the black-box optimization techniques and greedy heuristics and instead propose a conceptually simple end-to-end gradient-based optimization procedure to acquire a set of optimal intervention target-state pairs. Such a procedure enables parameterization of the design space to efficiently optimize over a batch of multi-target-state interventions, a setting which has hitherto not been explored due to its complexity. We demonstrate that our proposed method outperforms baselines and existing acquisition strategies in both single-target and multi-target settings across a number of synthetic datasets.

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.

The scientific research paradigm is undergoing a profound transformation owing to the development of Artificial Intelligence (AI). Recent works demonstrate that various AI-assisted research methods can largely improve research efficiency by improving data analysis, accelerating computation, and fostering novel idea generation. To further move towards the ultimate goal (i.e., automatic scientific research), in this paper, we propose Dolphin, the first closed-loop open-ended auto-research framework to further build the entire process of human scientific research. Dolphin can generate research ideas, perform experiments, and get feedback from experimental results to generate higher-quality ideas. More specifically, Dolphin first generates novel ideas based on relevant papers which are ranked by the topic and task attributes. Then, the codes are automatically generated and debugged with the exception-traceback-guided local code structure. Finally, Dolphin automatically analyzes the results of each idea and feeds the results back to the next round of idea generation. Experiments are conducted on the benchmark datasets of different topics and results show that Dolphin can generate novel ideas continuously and complete the experiment in a loop. We highlight that Dolphin can automatically propose methods that are comparable to the state-of-the-art in some tasks such as 2D image classification and 3D point classification.

Offline reinforcement learning (RL) allows agents to learn effective, return-maximizing policies from a static dataset. Three popular algorithms for offline RL are Conservative Q-Learning (CQL), Behavior Cloning (BC), and Decision Transformer (DT), from the class of Q-Learning, Imitation Learning, and Sequence Modeling respectively. A key open question is: which algorithm is preferred under what conditions? We study this question empirically by exploring the performance of these algorithms across the commonly used D4RL and Robomimic benchmarks. We design targeted experiments to understand their behavior concerning data suboptimality, task complexity, and stochasticity. Our key findings are: (1) DT requires more data than CQL to learn competitive policies but is more robust; (2) DT is a substantially better choice than both CQL and BC in sparse-reward and low-quality data settings; (3) DT and BC are preferable as task horizon increases, or when data is obtained from human demonstrators; and (4) CQL excels in situations characterized by the combination of high stochasticity and low data quality. We also investigate architectural choices and scaling trends for DT on Atari and D4RL and make design/scaling recommendations. We find that scaling the amount of data for DT by 5x gives a 2.5x average score improvement on Atari.

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.

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.

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.

Reinforcement learning from human feedback (RLHF) has become an important technical and storytelling tool to deploy the latest machine learning systems. In this book, we hope to give a gentle introduction to the core methods for people with some level of quantitative background. The book starts with the origins of RLHF -- both in recent literature and in a convergence of disparate fields of science in economics, philosophy, and optimal control. We then set the stage with definitions, problem formulation, data collection, and other common math used in the literature. The core of the book details every optimization stage in using RLHF, from starting with instruction tuning to training a reward model and finally all of rejection sampling, reinforcement learning, and direct alignment algorithms. The book concludes with advanced topics -- understudied research questions in synthetic data and evaluation -- and open questions for the field.

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.

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.

Model-free control strategies such as reinforcement learning have shown the ability to learn control strategies without requiring an accurate model or simulator of the world. While this is appealing due to the lack of modeling requirements, such methods can be sample inefficient, making them impractical in many real-world domains. On the other hand, model-based control techniques leveraging accurate simulators can circumvent these challenges and use a large amount of cheap simulation data to learn controllers that can effectively transfer to the real world. The challenge with such model-based techniques is the requirement for an extremely accurate simulation, requiring both the specification of appropriate simulation assets and physical parameters. This requires considerable human effort to design for every environment being considered. In this work, we propose a learning system that can leverage a small amount of real-world data to autonomously refine a simulation model and then plan an accurate control strategy that can be deployed in the real world. Our approach critically relies on utilizing an initial (possibly inaccurate) simulator to design effective exploration policies that, when deployed in the real world, collect high-quality data. We demonstrate the efficacy of this paradigm in identifying articulation, mass, and other physical parameters in several challenging robotic manipulation tasks, and illustrate that only a small amount of real-world data can allow for effective sim-to-real transfer. Project website at https://weirdlabuw.github.io/asid

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.

Imitating human demonstrations is a promising approach to endow robots with various manipulation capabilities. While recent advances have been made in imitation learning and batch (offline) reinforcement learning, a lack of open-source human datasets and reproducible learning methods make assessing the state of the field difficult. In this paper, we conduct an extensive study of six offline learning algorithms for robot manipulation on five simulated and three real-world multi-stage manipulation tasks of varying complexity, and with datasets of varying quality. Our study analyzes the most critical challenges when learning from offline human data for manipulation. Based on the study, we derive a series of lessons including the sensitivity to different algorithmic design choices, the dependence on the quality of the demonstrations, and the variability based on the stopping criteria due to the different objectives in training and evaluation. We also highlight opportunities for learning from human datasets, such as the ability to learn proficient policies on challenging, multi-stage tasks beyond the scope of current reinforcement learning methods, and the ability to easily scale to natural, real-world manipulation scenarios where only raw sensory signals are available. We have open-sourced our datasets and all algorithm implementations to facilitate future research and fair comparisons in learning from human demonstration data. Codebase, datasets, trained models, and more available at https://arise-initiative.github.io/robomimic-web/

Robotic simulators are crucial for academic research and education as well as the development of safety-critical applications. Reinforcement learning environments -- simple simulations coupled with a problem specification in the form of a reward function -- are also important to standardize the development (and benchmarking) of learning algorithms. Yet, full-scale simulators typically lack portability and parallelizability. Vice versa, many reinforcement learning environments trade-off realism for high sample throughputs in toy-like problems. While public data sets have greatly benefited deep learning and computer vision, we still lack the software tools to simultaneously develop -- and fairly compare -- control theory and reinforcement learning approaches. In this paper, we propose an open-source OpenAI Gym-like environment for multiple quadcopters based on the Bullet physics engine. Its multi-agent and vision based reinforcement learning interfaces, as well as the support of realistic collisions and aerodynamic effects, make it, to the best of our knowledge, a first of its kind. We demonstrate its use through several examples, either for control (trajectory tracking with PID control, multi-robot flight with downwash, etc.) or reinforcement learning (single and multi-agent stabilization tasks), hoping to inspire future research that combines control theory and machine learning.

Replaying data is a principal mechanism underlying the stability and data efficiency of off-policy reinforcement learning (RL). We present an effective yet simple framework to extend the use of replays across multiple experiments, minimally adapting the RL workflow for sizeable improvements in controller performance and research iteration times. At its core, Replay Across Experiments (RaE) involves reusing experience from previous experiments to improve exploration and bootstrap learning while reducing required changes to a minimum in comparison to prior work. We empirically show benefits across a number of RL algorithms and challenging control domains spanning both locomotion and manipulation, including hard exploration tasks from egocentric vision. Through comprehensive ablations, we demonstrate robustness to the quality and amount of data available and various hyperparameter choices. Finally, we discuss how our approach can be applied more broadly across research life cycles and can increase resilience by reloading data across random seeds or hyperparameter variations.

Shojaee et al. (2025) report that Large Reasoning Models (LRMs) exhibit "accuracy collapse" on planning puzzles beyond certain complexity thresholds. We demonstrate that their findings primarily reflect experimental design limitations rather than fundamental reasoning failures. Our analysis reveals three critical issues: (1) Tower of Hanoi experiments systematically exceed model output token limits at reported failure points, with models explicitly acknowledging these constraints in their outputs; (2) The authors' automated evaluation framework fails to distinguish between reasoning failures and practical constraints, leading to misclassification of model capabilities; (3) Most concerningly, their River Crossing benchmarks include mathematically impossible instances for N > 5 due to insufficient boat capacity, yet models are scored as failures for not solving these unsolvable problems. When we control for these experimental artifacts, by requesting generating functions instead of exhaustive move lists, preliminary experiments across multiple models indicate high accuracy on Tower of Hanoi instances previously reported as complete failures. These findings highlight the importance of careful experimental design when evaluating AI reasoning capabilities.

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.

Model-Based Reinforcement Learning (RL) is widely believed to have the potential to improve sample efficiency by allowing an agent to synthesize large amounts of imagined experience. Experience Replay (ER) can be considered a simple kind of model, which has proved extremely effective at improving the stability and efficiency of deep RL. In principle, a learned parametric model could improve on ER by generalizing from real experience to augment the dataset with additional plausible experience. However, owing to the many design choices involved in empirically successful algorithms, it can be very hard to establish where the benefits are actually coming from. Here, we provide theoretical and empirical insight into when, and how, we can expect data generated by a learned model to be useful. First, we provide a general theorem motivating how learning a model as an intermediate step can narrow down the set of possible value functions more than learning a value function directly from data using the Bellman equation. Second, we provide an illustrative example showing empirically how a similar effect occurs in a more concrete setting with neural network function approximation. Finally, we provide extensive experiments showing the benefit of model-based learning for online RL in environments with combinatorial complexity, but factored structure that allows a learned model to generalize. In these experiments, we take care to control for other factors in order to isolate, insofar as possible, the benefit of using experience generated by a learned model relative to ER alone.

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.

Offline reinforcement learning enables agents to leverage large pre-collected datasets of environment transitions to learn control policies, circumventing the need for potentially expensive or unsafe online data collection. Significant progress has been made recently in offline model-based reinforcement learning, approaches which leverage a learned dynamics model. This typically involves constructing a probabilistic model, and using the model uncertainty to penalize rewards where there is insufficient data, solving for a pessimistic MDP that lower bounds the true MDP. Existing methods, however, exhibit a breakdown between theory and practice, whereby pessimistic return ought to be bounded by the total variation distance of the model from the true dynamics, but is instead implemented through a penalty based on estimated model uncertainty. This has spawned a variety of uncertainty heuristics, with little to no comparison between differing approaches. In this paper, we compare these heuristics, and design novel protocols to investigate their interaction with other hyperparameters, such as the number of models, or imaginary rollout horizon. Using these insights, we show that selecting these key hyperparameters using Bayesian Optimization produces superior configurations that are vastly different to those currently used in existing hand-tuned state-of-the-art methods, and result in drastically stronger performance.

Large language models are being widely used across industries to generate content that contributes directly to key performance metrics, such as conversion rates. Pretrained models, however, often fall short when it comes to aligning with human preferences or optimizing for business objectives. As a result, fine-tuning with good-quality labeled data is essential to guide models to generate content that achieves better results. Controlled experiments, like A/B tests, can provide such data, but they are often expensive and come with significant engineering and logistical challenges. Meanwhile, companies have access to a vast amount of historical (observational) data that remains underutilized. In this work, we study the challenges and opportunities of fine-tuning LLMs using observational data. We show that while observational outcomes can provide valuable supervision, directly fine-tuning models on such data can lead them to learn spurious correlations. We present empirical evidence of this issue using various real-world datasets and propose DeconfoundLM, a method that explicitly removes the effect of known confounders from reward signals. Using simulation experiments, we demonstrate that DeconfoundLM improves the recovery of causal relationships and mitigates failure modes found in fine-tuning methods that ignore or naively incorporate confounding variables. Our findings highlight that while observational data presents risks, with the right causal corrections, it can be a powerful source of signal for LLM alignment. Please refer to the project page for code and related resources.

In this paper, we propose feedback designs for manipulating a quantum state to a target state by performing sequential measurements. In light of Belavkin's quantum feedback control theory, for a given set of (projective or non-projective) measurements and a given time horizon, we show that finding the measurement selection policy that maximizes the probability of successful state manipulation is an optimal control problem for a controlled Markovian process. The optimal policy is Markovian and can be solved by dynamical programming. Numerical examples indicate that making use of feedback information significantly improves the success probability compared to classical scheme without taking feedback. We also consider other objective functionals including maximizing the expected fidelity to the target state as well as minimizing the expected arrival time. The connections and differences among these objectives are also discussed.

We present an open-source database of superconducting quantum device designs that may be used as the starting point for customized devices. Each design can be generated programmatically using the open-source Qiskit Metal package, and simulated using finite-element electromagnetic solvers. We present a robust workflow for achieving high accuracy on design simulations. Many designs in the database are experimentally validated, showing excellent agreement between simulated and measured parameters. Our database includes a front-end interface that allows users to generate ``best-guess'' designs based on desired circuit parameters. This project lowers the barrier to entry for research groups seeking to make a new class of devices by providing them a well-characterized starting point from which to refine their designs.

Despite significant recent progress in the field of autonomous driving, modern methods still struggle and can incur serious accidents when encountering long-tail unforeseen events and challenging urban scenarios. On the one hand, large language models (LLM) have shown impressive reasoning capabilities that approach "Artificial General Intelligence". On the other hand, previous autonomous driving methods tend to rely on limited-format inputs (e.g. sensor data and navigation waypoints), restricting the vehicle's ability to understand language information and interact with humans. To this end, this paper introduces LMDrive, a novel language-guided, end-to-end, closed-loop autonomous driving framework. LMDrive uniquely processes and integrates multi-modal sensor data with natural language instructions, enabling interaction with humans and navigation software in realistic instructional settings. To facilitate further research in language-based closed-loop autonomous driving, we also publicly release the corresponding dataset which includes approximately 64K instruction-following data clips, and the LangAuto benchmark that tests the system's ability to handle complex instructions and challenging driving scenarios. Extensive closed-loop experiments are conducted to demonstrate LMDrive's effectiveness. To the best of our knowledge, we're the very first work to leverage LLMs for closed-loop end-to-end autonomous driving. Codes can be found at https://github.com/opendilab/LMDrive

Model-based reinforcement learning is a powerful tool, but collecting data to fit an accurate model of the system can be costly. Exploring an unknown environment in a sample-efficient manner is hence of great importance. However, the complexity of dynamics and the computational limitations of real systems make this task challenging. In this work, we introduce FLEX, an exploration algorithm for nonlinear dynamics based on optimal experimental design. Our policy maximizes the information of the next step and results in an adaptive exploration algorithm, compatible with generic parametric learning models and requiring minimal resources. We test our method on a number of nonlinear environments covering different settings, including time-varying dynamics. Keeping in mind that exploration is intended to serve an exploitation objective, we also test our algorithm on downstream model-based classical control tasks and compare it to other state-of-the-art model-based and model-free approaches. The performance achieved by FLEX is competitive and its computational cost is low.

Natural agents can effectively learn from multiple data sources that differ in size, quality, and types of measurements. We study this heterogeneity in the context of offline reinforcement learning (RL) by introducing a new, practically motivated semi-supervised setting. Here, an agent has access to two sets of trajectories: labelled trajectories containing state, action and reward triplets at every timestep, along with unlabelled trajectories that contain only state and reward information. For this setting, we develop and study a simple meta-algorithmic pipeline that learns an inverse dynamics model on the labelled data to obtain proxy-labels for the unlabelled data, followed by the use of any offline RL algorithm on the true and proxy-labelled trajectories. Empirically, we find this simple pipeline to be highly successful -- on several D4RL benchmarks~fu2020d4rl, certain offline RL algorithms can match the performance of variants trained on a fully labelled dataset even when we label only 10\% of trajectories which are highly suboptimal. To strengthen our understanding, we perform a large-scale controlled empirical study investigating the interplay of data-centric properties of the labelled and unlabelled datasets, with algorithmic design choices (e.g., choice of inverse dynamics, offline RL algorithm) to identify general trends and best practices for training RL agents on semi-supervised offline datasets.

We propose an agent architecture that automates parts of the common reinforcement learning experiment workflow, to enable automated mastery of control domains for embodied agents. To do so, it leverages a VLM to perform some of the capabilities normally required of a human experimenter, including the monitoring and analysis of experiment progress, the proposition of new tasks based on past successes and failures of the agent, decomposing tasks into a sequence of subtasks (skills), and retrieval of the skill to execute - enabling our system to build automated curricula for learning. We believe this is one of the first proposals for a system that leverages a VLM throughout the full experiment cycle of reinforcement learning. We provide a first prototype of this system, and examine the feasibility of current models and techniques for the desired level of automation. For this, we use a standard Gemini model, without additional fine-tuning, to provide a curriculum of skills to a language-conditioned Actor-Critic algorithm, in order to steer data collection so as to aid learning new skills. Data collected in this way is shown to be useful for learning and iteratively improving control policies in a robotics domain. Additional examination of the ability of the system to build a growing library of skills, and to judge the progress of the training of those skills, also shows promising results, suggesting that the proposed architecture provides a potential recipe for fully automated mastery of tasks and domains for embodied agents.

Engineering design optimization seeks to automatically determine the shapes, topologies, or parameters of components that maximize performance under given conditions. This process often depends on physics-based simulations, which are difficult to install, computationally expensive, and require domain-specific expertise. To mitigate these challenges, we introduce EngiBench, the first open-source library and datasets spanning diverse domains for data-driven engineering design. EngiBench provides a unified API and a curated set of benchmarks -- covering aeronautics, heat conduction, photonics, and more -- that enable fair, reproducible comparisons of optimization and machine learning algorithms, such as generative or surrogate models. We also release EngiOpt, a companion library offering a collection of such algorithms compatible with the EngiBench interface. Both libraries are modular, letting users plug in novel algorithms or problems, automate end-to-end experiment workflows, and leverage built-in utilities for visualization, dataset generation, feasibility checks, and performance analysis. We demonstrate their versatility through experiments comparing state-of-the-art techniques across multiple engineering design problems, an undertaking that was previously prohibitively time-consuming to perform. Finally, we show that these problems pose significant challenges for standard machine learning methods due to highly sensitive and constrained design manifolds.

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.

Understanding causality should be a core requirement of any attempt to build real impact through AI. Due to the inherent unobservability of counterfactuals, large randomised trials (RCTs) are the standard for causal inference. But large experiments are generically expensive, and randomisation carries its own costs, e.g. when suboptimal decisions are trialed. Recent work has proposed more sample-efficient alternatives to RCTs, but these are not adaptable to the downstream application for which the causal effect is sought. In this work, we develop a task-specific approach to experimental design and derive sampling strategies customised to particular downstream applications. Across a range of important tasks, real-world datasets, and sample sizes, our method outperforms other benchmarks, e.g. requiring an order-of-magnitude less data to match RCT performance on targeted marketing tasks.

In computer-aided engineering design, the goal of a designer is to find an optimal design on a given requirement using the numerical simulator in loop with an optimization method. In this design optimization process, a good design optimization process is one that can reduce the time from inception to design. In this work, we take a class of design problem, that is computationally cheap to evaluate but has high dimensional design space. In such cases, traditional surrogate-based optimization does not offer any benefits. In this work, we propose an alternative way to use ML model to surrogate the design process that formulates the search problem as an inverse problem and can save time by finding the optimal design or at least a good initial seed design for optimization. By using this trained surrogate model with the traditional optimization method, we can get the best of both worlds. We call this as Surrogate Assisted Optimization (SAO)- a hybrid approach by mixing ML surrogate with the traditional optimization method. Empirical evaluations of propeller design problems show that a better efficient design can be found in fewer evaluations using SAO.

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.

We apply preference learning to the task of language model-guided design of novel structural alloys. In contrast to prior work that focuses on generating stable inorganic crystals, our approach targets the synthesizeability of a specific structural class: BCC/B2 superalloys, an underexplored family of materials with potential applications in extreme environments. Using three open-weight models (LLaMA-3.1, Gemma-2, and OLMo-2), we demonstrate that language models can be optimized for multiple design objectives using a single, unified reward signal through Direct Preference Optimization (DPO). Unlike prior approaches that rely on heuristic or human-in-the-loop feedback (costly), our reward signal is derived from thermodynamic phase calculations, offering a scientifically grounded criterion for model tuning. To our knowledge, this is the first demonstration of preference-tuning a language model using physics-grounded feedback for structural alloy design. The resulting framework is general and extensible, providing a path forward for intelligent design-space exploration across a range of physical science domains.

We design a suite of minimal algorithmic tasks that are a loose abstraction of open-ended real-world tasks. This allows us to cleanly and controllably quantify the creative limits of the present-day language model. Much like real-world tasks that require a creative, far-sighted leap of thought, our tasks require an implicit, open-ended stochastic planning step that either (a) discovers new connections in an abstract knowledge graph (like in wordplay, drawing analogies, or research) or (b) constructs new patterns (like in designing math problems or new proteins). In these tasks, we empirically and conceptually argue how next-token learning is myopic and memorizes excessively; comparatively, multi-token approaches, namely teacherless training and diffusion models, excel in producing diverse and original output. Secondly, in our tasks, we find that to elicit randomness from the Transformer without hurting coherence, it is better to inject noise right at the input layer (via a method we dub hash-conditioning) rather than defer to temperature sampling from the output layer. Thus, our work offers a principled, minimal test-bed for analyzing open-ended creative skills, and offers new arguments for going beyond next-token learning and softmax-based sampling. We make part of the code available under https://github.com/chenwu98/algorithmic-creativity

Regardless of the particular task we want them to perform in an environment, there are often shared safety constraints we want our agents to respect. For example, regardless of whether it is making a sandwich or clearing the table, a kitchen robot should not break a plate. Manually specifying such a constraint can be both time-consuming and error-prone. We show how to learn constraints from expert demonstrations of safe task completion by extending inverse reinforcement learning (IRL) techniques to the space of constraints. Intuitively, we learn constraints that forbid highly rewarding behavior that the expert could have taken but chose not to. Unfortunately, the constraint learning problem is rather ill-posed and typically leads to overly conservative constraints that forbid all behavior that the expert did not take. We counter this by leveraging diverse demonstrations that naturally occur in multi-task settings to learn a tighter set of constraints. We validate our method with simulation experiments on high-dimensional continuous control tasks.

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 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.

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.

AI scientist systems, capable of autonomously executing the full research workflow from hypothesis generation and experimentation to paper writing, hold significant potential for accelerating scientific discovery. However, the internal workflow of these systems have not been closely examined. This lack of scrutiny poses a risk of introducing flaws that could undermine the integrity, reliability, and trustworthiness of their research outputs. In this paper, we identify four potential failure modes in contemporary AI scientist systems: inappropriate benchmark selection, data leakage, metric misuse, and post-hoc selection bias. To examine these risks, we design controlled experiments that isolate each failure mode while addressing challenges unique to evaluating AI scientist systems. Our assessment of two prominent open-source AI scientist systems reveals the presence of several failures, across a spectrum of severity, which can be easily overlooked in practice. Finally, we demonstrate that access to trace logs and code from the full automated workflow enables far more effective detection of such failures than examining the final paper alone. We thus recommend journals and conferences evaluating AI-generated research to mandate submission of these artifacts alongside the paper to ensure transparency, accountability, and reproducibility.

Modern reinforcement learning (RL) systems capture deep truths about general, human problem-solving. In domains where new data can be simulated cheaply, these systems uncover sequential decision-making policies that far exceed the ability of any human. Society faces many problems whose solutions require this skill, but they are often in domains where new data cannot be cheaply simulated. In such scenarios, we can learn simulators from existing data, but these will only ever be approximately correct, and can be pathologically incorrect when queried outside of their training distribution. As a result, a misalignment between the environments in which we train our agents and the real-world in which we wish to deploy our agents is inevitable. Dealing with this misalignment is the primary concern of zero-shot reinforcement learning, a problem setting where the agent must generalise to a new task or domain with zero practice shots. Whilst impressive progress has been made on methods that perform zero-shot RL in idealised settings, new work is needed if these results are to be replicated in real-world settings. In this thesis, we argue that doing so requires us to navigate (at least) three constraints. First, the data quality constraint: real-world datasets are small and homogeneous. Second, the observability constraint: states, dynamics and rewards in the real-world are often only partially observed. And third, the data availability constraint: a priori access to data cannot always be assumed. This work proposes a suite of methods that perform zero-shot RL subject to these constraints. In a series of empirical studies we expose the failings of existing methods, and justify our techniques for remedying them. We believe these designs take us a step closer to RL methods that can be deployed to solve real-world problems.

Learning the continuous dynamics of a system from snapshots of its temporal marginals is a problem which appears throughout natural sciences and machine learning, including in quantum systems, single-cell biological data, and generative modeling. In these settings, we assume access to cross-sectional samples that are uncorrelated over time, rather than full trajectories of samples. In order to better understand the systems under observation, we would like to learn a model of the underlying process that allows us to propagate samples in time and thereby simulate entire individual trajectories. In this work, we propose Action Matching, a method for learning a rich family of dynamics using only independent samples from its time evolution. We derive a tractable training objective, which does not rely on explicit assumptions about the underlying dynamics and does not require back-propagation through differential equations or optimal transport solvers. Inspired by connections with optimal transport, we derive extensions of Action Matching to learn stochastic differential equations and dynamics involving creation and destruction of probability mass. Finally, we showcase applications of Action Matching by achieving competitive performance in a diverse set of experiments from biology, physics, and generative modeling.

Hypothesis ranking is a crucial component of automated scientific discovery, particularly in natural sciences where wet-lab experiments are costly and throughput-limited. Existing approaches focus on pre-experiment ranking, relying solely on large language model's internal reasoning without incorporating empirical outcomes from experiments. We introduce the task of experiment-guided ranking, which aims to prioritize candidate hypotheses based on the results of previously tested ones. However, developing such strategies is challenging due to the impracticality of repeatedly conducting real experiments in natural science domains. To address this, we propose a simulator grounded in three domain-informed assumptions, modeling hypothesis performance as a function of similarity to a known ground truth hypothesis, perturbed by noise. We curate a dataset of 124 chemistry hypotheses with experimentally reported outcomes to validate the simulator. Building on this simulator, we develop a pseudo experiment-guided ranking method that clusters hypotheses by shared functional characteristics and prioritizes candidates based on insights derived from simulated experimental feedback. Experiments show that our method outperforms pre-experiment baselines and strong ablations.

Reinforcement learning (RL) for continuous control often requires large amounts of online interaction data. Value-based RL methods can mitigate this burden by offering relatively high sample efficiency. Some studies further enhance sample efficiency by incorporating offline demonstration data to "kick-start" training, achieving promising results in continuous control. However, they typically compute the Q-function independently for each action dimension, neglecting interdependencies and making it harder to identify optimal actions when learning from suboptimal data, such as non-expert demonstration and online-collected data during the training process. To address these issues, we propose Auto-Regressive Soft Q-learning (ARSQ), a value-based RL algorithm that models Q-values in a coarse-to-fine, auto-regressive manner. First, ARSQ decomposes the continuous action space into discrete spaces in a coarse-to-fine hierarchy, enhancing sample efficiency for fine-grained continuous control tasks. Next, it auto-regressively predicts dimensional action advantages within each decision step, enabling more effective decision-making in continuous control tasks. We evaluate ARSQ on two continuous control benchmarks, RLBench and D4RL, integrating demonstration data into online training. On D4RL, which includes non-expert demonstrations, ARSQ achieves an average 1.62times performance improvement over SOTA value-based baseline. On RLBench, which incorporates expert demonstrations, ARSQ surpasses various baselines, demonstrating its effectiveness in learning from suboptimal online-collected data. Project page is at https://sites.google.com/view/ar-soft-q

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.

Exploiting the recent advancements in artificial intelligence, showcased by ChatGPT and DALL-E, in real-world applications necessitates vast, domain-specific, and publicly accessible datasets. Unfortunately, the scarcity of such datasets poses a significant challenge for researchers aiming to apply these breakthroughs in engineering design. Synthetic datasets emerge as a viable alternative. However, practitioners are often uncertain about generating high-quality datasets that accurately represent real-world data and are suitable for the intended downstream applications. This study aims to fill this knowledge gap by proposing comprehensive guidelines for generating, annotating, and validating synthetic datasets. The trade-offs and methods associated with each of these aspects are elaborated upon. Further, the practical implications of these guidelines are illustrated through the creation of a turbo-compressors dataset. The study underscores the importance of thoughtful sampling methods to ensure the appropriate size, diversity, utility, and realism of a dataset. It also highlights that design diversity does not equate to performance diversity or realism. By employing test sets that represent uniform, real, or task-specific samples, the influence of sample size and sampling strategy is scrutinized. Overall, this paper offers valuable insights for researchers intending to create and publish synthetic datasets for engineering design, thereby paving the way for more effective applications of AI advancements in the field. The code and data for the dataset and methods are made publicly accessible at https://github.com/cyrilpic/radcomp .

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/.

Inverse design, where we seek to design input variables in order to optimize an underlying objective function, is an important problem that arises across fields such as mechanical engineering to aerospace engineering. Inverse design is typically formulated as an optimization problem, with recent works leveraging optimization across learned dynamics models. However, as models are optimized they tend to fall into adversarial modes, preventing effective sampling. We illustrate that by instead optimizing over the learned energy function captured by the diffusion model, we can avoid such adversarial examples and significantly improve design performance. We further illustrate how such a design system is compositional, enabling us to combine multiple different diffusion models representing subcomponents of our desired system to design systems with every specified component. In an N-body interaction task and a challenging 2D multi-airfoil design task, we demonstrate that by composing the learned diffusion model at test time, our method allows us to design initial states and boundary shapes that are more complex than those in the training data. Our method generalizes to more objects for N-body dataset and discovers formation flying to minimize drag in the multi-airfoil design task. Project website and code can be found at https://github.com/AI4Science-WestlakeU/cindm.

Offline reinforcement learning (RL), where the agent aims to learn the optimal policy based on the data collected by a behavior policy, has attracted increasing attention in recent years. While offline RL with linear function approximation has been extensively studied with optimal results achieved under certain assumptions, many works shift their interest to offline RL with non-linear function approximation. However, limited works on offline RL with non-linear function approximation have instance-dependent regret guarantees. In this paper, we propose an oracle-efficient algorithm, dubbed Pessimistic Nonlinear Least-Square Value Iteration (PNLSVI), for offline RL with non-linear function approximation. Our algorithmic design comprises three innovative components: (1) a variance-based weighted regression scheme that can be applied to a wide range of function classes, (2) a subroutine for variance estimation, and (3) a planning phase that utilizes a pessimistic value iteration approach. Our algorithm enjoys a regret bound that has a tight dependency on the function class complexity and achieves minimax optimal instance-dependent regret when specialized to linear function approximation. Our work extends the previous instance-dependent results within simpler function classes, such as linear and differentiable function to a more general framework.

Data driven robotics relies upon accurate real-world representations to learn useful policies. Despite our best-efforts, zero-shot sim-to-real transfer is still an unsolved problem, and we often need to allow our agents to explore online to learn useful policies for a given task. For many applications of field robotics online exploration is prohibitively expensive and dangerous, this is especially true in fixed-wing aerial robotics. To address these challenges we offer an intermediary solution for learning in field robotics. We investigate the use of dissimilar platform vehicle for learning and offer a procedure to mimic the behavior of one vehicle with another. We specifically consider the problem of training fixed-wing aircraft, an expensive and dangerous vehicle type, using a multi-rotor host platform. Using a Model Predictive Control approach, we design a controller capable of mimicking another vehicles behavior in both simulation and the real-world.

The design of complex machines stands as both a marker of human intelligence and a foundation of engineering practice. Given recent advances in large language models (LLMs), we ask whether they, too, can learn to create. We approach this question through the lens of compositional machine design: a task in which machines are assembled from standardized components to meet functional demands like locomotion or manipulation in a simulated physical environment. To support this investigation, we introduce BesiegeField, a testbed built on the machine-building game Besiege, which enables part-based construction, physical simulation and reward-driven evaluation. Using BesiegeField, we benchmark state-of-the-art LLMs with agentic workflows and identify key capabilities required for success, including spatial reasoning, strategic assembly, and instruction-following. As current open-source models fall short, we explore reinforcement learning (RL) as a path to improvement: we curate a cold-start dataset, conduct RL finetuning experiments, and highlight open challenges at the intersection of language, machine design, and physical reasoning.

Even for known nonlinear dynamical systems, feedback controller synthesis is a difficult problem that often requires leveraging the particular structure of the dynamics to induce a stable closed-loop system. For general nonlinear models, including those fit to data, there may not be enough known structure to reliably synthesize a stabilizing feedback controller. In this paper, we discuss a state-dependent nonlinear tracking controller formulation based on a state-dependent Riccati equation for general nonlinear control-affine systems. This formulation depends on a nonlinear factorization of the system of vector fields defining the control-affine dynamics, which always exists under mild smoothness assumptions. We propose a method for learning this factorization from a finite set of data. On a variety of simulated nonlinear dynamical systems, we empirically demonstrate the efficacy of learned versions of this controller in stable trajectory tracking. Alongside our learning method, we evaluate recent ideas in jointly learning a controller and stabilizability certificate for known dynamical systems; we show experimentally that such methods can be frail in comparison.

We address a fundamental challenge in Reinforcement Learning from Interaction Demonstration (RLID): demonstration noise and coverage limitations. While existing data collection approaches provide valuable interaction demonstrations, they often yield sparse, disconnected, and noisy trajectories that fail to capture the full spectrum of possible skill variations and transitions. Our key insight is that despite noisy and sparse demonstrations, there exist infinite physically feasible trajectories that naturally bridge between demonstrated skills or emerge from their neighboring states, forming a continuous space of possible skill variations and transitions. Building upon this insight, we present two data augmentation techniques: a Stitched Trajectory Graph (STG) that discovers potential transitions between demonstration skills, and a State Transition Field (STF) that establishes unique connections for arbitrary states within the demonstration neighborhood. To enable effective RLID with augmented data, we develop an Adaptive Trajectory Sampling (ATS) strategy for dynamic curriculum generation and a historical encoding mechanism for memory-dependent skill learning. Our approach enables robust skill acquisition that significantly generalizes beyond the reference demonstrations. Extensive experiments across diverse interaction tasks demonstrate substantial improvements over state-of-the-art methods in terms of convergence stability, generalization capability, and recovery robustness.

Large Language Models (LLMs) are increasingly helpful in text generation, even writing code in programming languages based on user prompts written in natural language. They are even applied to generate simulation models for multibody systems from natural language. Research results suggest that LLMs surpass the mere replication of existing code examples, where some LLMs have been trained on an open-source multibody simulation code. However, for closed-source simulation software, such results are not to be expected as their ideas and concepts might differ from other publicly available ones. LLMs can hallucinate for knowledge-intensive tasks, such as model creation, which can lead to wrong responses. This is especially the case for the LLM unknown closed-source simulation software. The same applies to other internal knowledge kept private to protect intellectual property or data privacy. The Retrieval-Augmented Generation (RAG) approach might yield a solution for these knowledge-intensive tasks. This paper explores the application of RAG to closed-source simulation software and presents first experiments. After a brief introduction to LLMs, the RAG approach, and the simulation method applied by the close-source simulation software, several examples are provided to test LLMs' knowledge of the simulation software and the creation of simulation models using two RAG systems. The examples show promising results indicating the benefits of applying RAG systems to closed-source simulation software, helping to access their knowledge. Nevertheless, they also reveal gaps in the applied information and open questions for further research.

Much has been said about observability in system theory and control; however, it has been recently that observability in complex networks has seriously attracted the attention of researchers. This paper examines the state-of-the-art and discusses some issues raised due to "complexity" and "stochasticity". These unresolved issues call for a new practical methodology. For stochastic systems, a degree of observability may be defined and the observability problem is not a binary (i.e., yes-no) question anymore. Here, we propose to employ a goal-seeking system to play a supervisory role in the network. Hence, improving the degree of observability would be a valid objective for the supervisory system. Towards this goal, the supervisor dynamically optimizes the observation process by reconfiguring the sensory parts in the network. A cognitive dynamic system is suggested as a proper choice for the supervisory system. In this framework, the network itself is viewed as the environment with which the cognitive dynamic system interacts. Computer experiments confirm the potential of the proposed approach for addressing some of the issues raised in networks due to complexity and stochasticity.

Machine learning has successfully framed many sequential decision making problems as either supervised prediction, or optimal decision-making policy identification via reinforcement learning. In data-constrained offline settings, both approaches may fail as they assume fully optimal behavior or rely on exploring alternatives that may not exist. We introduce an inherently different approach that identifies possible "dead-ends" of a state space. We focus on the condition of patients in the intensive care unit, where a "medical dead-end" indicates that a patient will expire, regardless of all potential future treatment sequences. We postulate "treatment security" as avoiding treatments with probability proportional to their chance of leading to dead-ends, present a formal proof, and frame discovery as an RL problem. We then train three independent deep neural models for automated state construction, dead-end discovery and confirmation. Our empirical results discover that dead-ends exist in real clinical data among septic patients, and further reveal gaps between secure treatments and those that were administered.

The 100 MW cryogenic liquid oxygen/hydrogen multi-injector combustor BKD operated by the DLR Institute of Space Propulsion is a research platform that allows the study of thermoacoustic instabilities under realistic conditions, representative of small upper stage rocket engines. We use data from BKD experimental campaigns in which the static chamber pressure and fuel-oxidizer ratio are varied such that the first tangential mode of the combustor is excited under some conditions. We train an autoregressive Bayesian neural network model to forecast the amplitude of the dynamic pressure time series, inputting multiple sensor measurements (injector pressure/ temperature measurements, static chamber pressure, high-frequency dynamic pressure measurements, high-frequency OH* chemiluminescence measurements) and future flow rate control signals. The Bayesian nature of our algorithms allows us to work with a dataset whose size is restricted by the expense of each experimental run, without making overconfident extrapolations. We find that the networks are able to accurately forecast the evolution of the pressure amplitude and anticipate instability events on unseen experimental runs 500 milliseconds in advance. We compare the predictive accuracy of multiple models using different combinations of sensor inputs. We find that the high-frequency dynamic pressure signal is particularly informative. We also use the technique of integrated gradients to interpret the influence of different sensor inputs on the model prediction. The negative log-likelihood of data points in the test dataset indicates that predictive uncertainties are well-characterized by our Bayesian model and simulating a sensor failure event results as expected in a dramatic increase in the epistemic component of the uncertainty.

A Recurrent Neural Network (RNN) was used to perform video frame prediction of microbial growth for a population of two mutants of Pseudomonas aeruginosa. The RNN was trained on videos of 20 frames that were acquired using fluorescence microscopy and microfluidics. The network predicted the last 10 frames of each video, and the accuracy's of the predictions was assessed by comparing raw images, population curves, and the number and size of individual colonies. Overall, we found the predictions to be accurate using this approach. The implications this result has on designing autonomous experiments in microbiology, and the steps that can be taken to make the predictions even more accurate, are discussed.

Reinforcement learning (RL) in the real world necessitates the development of procedures that enable agents to explore without causing harm to themselves or others. The most successful solutions to the problem of safe RL leverage offline data to learn a safe-set, enabling safe online exploration. However, this approach to safe-learning is often constrained by the demonstrations that are available for learning. In this paper we investigate the influence of the quantity and quality of data used to train the initial safe learning problem offline on the ability to learn safe-RL policies online. Specifically, we focus on tasks with spatially extended goal states where we have few or no demonstrations available. Classically this problem is addressed either by using hand-designed controllers to generate data or by collecting user-generated demonstrations. However, these methods are often expensive and do not scale to more complex tasks and environments. To address this limitation we propose an unsupervised RL-based offline data collection procedure, to learn complex and scalable policies without the need for hand-designed controllers or user demonstrations. Our research demonstrates the significance of providing sufficient demonstrations for agents to learn optimal safe-RL policies online, and as a result, we propose optimistic forgetting, a novel online safe-RL approach that is practical for scenarios with limited data. Further, our unsupervised data collection approach highlights the need to balance diversity and optimality for safe online exploration.

Model-based reinforcement learning (MBRL) has been shown to be a powerful framework for data-efficiently learning control of continuous tasks. Recent work in MBRL has mostly focused on using more advanced function approximators and planning schemes, with little development of the general framework. In this paper, we identify a fundamental issue of the standard MBRL framework -- what we call the objective mismatch issue. Objective mismatch arises when one objective is optimized in the hope that a second, often uncorrelated, metric will also be optimized. In the context of MBRL, we characterize the objective mismatch between training the forward dynamics model w.r.t.~the likelihood of the one-step ahead prediction, and the overall goal of improving performance on a downstream control task. For example, this issue can emerge with the realization that dynamics models effective for a specific task do not necessarily need to be globally accurate, and vice versa globally accurate models might not be sufficiently accurate locally to obtain good control performance on a specific task. In our experiments, we study this objective mismatch issue and demonstrate that the likelihood of one-step ahead predictions is not always correlated with control performance. This observation highlights a critical limitation in the MBRL framework which will require further research to be fully understood and addressed. We propose an initial method to mitigate the mismatch issue by re-weighting dynamics model training. Building on it, we conclude with a discussion about other potential directions of research for addressing this issue.

LLM-based agents can autonomously accomplish complex tasks across various domains. However, to further cultivate capabilities such as adaptive behavior and long-term decision-making, training on static datasets built from human-level knowledge is insufficient. These datasets are costly to construct and lack both dynamism and realism. A growing consensus is that agents should instead interact directly with environments and learn from experience through reinforcement learning. We formalize this iterative process as the Generation-Execution-Feedback (GEF) loop, where environments generate tasks to challenge agents, return observations in response to agents' actions during task execution, and provide evaluative feedback on rollouts for subsequent learning. Under this paradigm, environments function as indispensable producers of experiential data, highlighting the need to scale them toward greater complexity, realism, and interactivity. In this survey, we systematically review representative methods for environment scaling from a pioneering environment-centric perspective and organize them along the stages of the GEF loop, namely task generation, task execution, and feedback. We further analyze benchmarks, implementation strategies, and applications, consolidating fragmented advances and outlining future research directions for agent intelligence.

The planning and control of a robot swarm in a complex environment have attracted increasing attention. To this end, the idea of virtual tubes has been taken up in our previous work. Specifically, a virtual tube with varying widths has been planned to avoid collisions with obstacles in a complex environment. Based on the planned virtual tube for a large number of speed-constrained robots, the average forward speed and density along the virtual tube are further planned in this paper to ensure safety and improve efficiency. Compared with the existing methods, the proposed method is based on global information and can be applied to traversing narrow spaces for speed-constrained robot swarms. Numerical simulations and experiments are conducted to show that the safety and efficiency of the passing-through process are improved. A video about simulations and experiments is available on https://youtu.be/lJHdMQMqSpc.

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.

Electric motors are used in many applications and their efficiency is strongly dependent on their control. Among others, PI approaches or model predictive control methods are well-known in the scientific literature and industrial practice. A novel approach is to use reinforcement learning (RL) to have an agent learn electric drive control from scratch merely by interacting with a suitable control environment. RL achieved remarkable results with super-human performance in many games (e.g. Atari classics or Go) and also becomes more popular in control tasks like cartpole or swinging pendulum benchmarks. In this work, the open-source Python package gym-electric-motor (GEM) is developed for ease of training of RL-agents for electric motor control. Furthermore, this package can be used to compare the trained agents with other state-of-the-art control approaches. It is based on the OpenAI Gym framework that provides a widely used interface for the evaluation of RL-agents. The initial package version covers different DC motor variants and the prevalent permanent magnet synchronous motor as well as different power electronic converters and a mechanical load model. Due to the modular setup of the proposed toolbox, additional motor, load, and power electronic devices can be easily extended in the future. Furthermore, different secondary effects like controller interlocking time or noise are considered. An intelligent controller example based on the deep deterministic policy gradient algorithm which controls a series DC motor is presented and compared to a cascaded PI-controller as a baseline for future research. Fellow researchers are encouraged to use the framework in their RL investigations or to contribute to the functional scope (e.g. further motor types) of the package.

In this paper, we explore the capabilities of state-of-the-art large language models (LLMs) such as GPT-4, Claude 3 Opus, and Gemini 1.0 Ultra in solving undergraduate-level control problems. Controls provides an interesting case study for LLM reasoning due to its combination of mathematical theory and engineering design. We introduce ControlBench, a benchmark dataset tailored to reflect the breadth, depth, and complexity of classical control design. We use this dataset to study and evaluate the problem-solving abilities of these LLMs in the context of control engineering. We present evaluations conducted by a panel of human experts, providing insights into the accuracy, reasoning, and explanatory prowess of LLMs in control engineering. Our analysis reveals the strengths and limitations of each LLM in the context of classical control, and our results imply that Claude 3 Opus has become the state-of-the-art LLM for solving undergraduate control problems. Our study serves as an initial step towards the broader goal of employing artificial general intelligence in control engineering.

We introduce Multi-Objective Counterfactuals for Design (MCD), a novel method for counterfactual optimization in design problems. Counterfactuals are hypothetical situations that can lead to a different decision or choice. In this paper, the authors frame the counterfactual search problem as a design recommendation tool that can help identify modifications to a design, leading to better functional performance. MCD improves upon existing counterfactual search methods by supporting multi-objective queries, which are crucial in design problems, and by decoupling the counterfactual search and sampling processes, thus enhancing efficiency and facilitating objective tradeoff visualization. The paper demonstrates MCD's core functionality using a two-dimensional test case, followed by three case studies of bicycle design that showcase MCD's effectiveness in real-world design problems. In the first case study, MCD excels at recommending modifications to query designs that can significantly enhance functional performance, such as weight savings and improvements to the structural safety factor. The second case study demonstrates that MCD can work with a pre-trained language model to suggest design changes based on a subjective text prompt effectively. Lastly, the authors task MCD with increasing a query design's similarity to a target image and text prompt while simultaneously reducing weight and improving structural performance, demonstrating MCD's performance on a complex multimodal query. Overall, MCD has the potential to provide valuable recommendations for practitioners and design automation researchers looking for answers to their ``What if'' questions by exploring hypothetical design modifications and their impact on multiple design objectives. The code, test problems, and datasets used in the paper are available to the public at decode.mit.edu/projects/counterfactuals/.

We focus on developing efficient and reliable policy optimization strategies for robot learning with real-world data. In recent years, policy gradient methods have emerged as a promising paradigm for training control policies in simulation. However, these approaches often remain too data inefficient or unreliable to train on real robotic hardware. In this paper we introduce a novel policy gradient-based policy optimization framework which systematically leverages a (possibly highly simplified) first-principles model and enables learning precise control policies with limited amounts of real-world data. Our approach 1) uses the derivatives of the model to produce sample-efficient estimates of the policy gradient and 2) uses the model to design a low-level tracking controller, which is embedded in the policy class. Theoretical analysis provides insight into how the presence of this feedback controller addresses overcomes key limitations of stand-alone policy gradient methods, while hardware experiments with a small car and quadruped demonstrate that our approach can learn precise control strategies reliably and with only minutes of real-world data.

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.

Efficient experiment reproduction is critical to accelerating progress in artificial intelligence. However, the inherent complexity of method design and training procedures presents substantial challenges for automation. Notably, reproducing experiments often requires implicit domain-specific knowledge not explicitly documented in the original papers. To address this, we introduce the paper lineage algorithm, which identifies and extracts implicit knowledge from the relevant references cited by the target paper. Building on this idea, we propose AutoReproduce, a multi-agent framework capable of automatically reproducing experiments described in research papers in an end-to-end manner. AutoReproduce enhances code executability by generating unit tests alongside the reproduction process. To evaluate the reproduction capability, we construct ReproduceBench, a benchmark annotated with verified implementations, and introduce novel evaluation metrics to assess both the reproduction and execution fidelity. Experimental results demonstrate that AutoReproduce outperforms the existing strong agent baselines on all five evaluation metrics by a peak margin of over 70%. In particular, compared to the official implementations, AutoReproduce achieves an average performance gap of 22.1% on 89.74% of the executable experiment runs. The code will be available at https://github.com/AI9Stars/AutoReproduce.

Interference is ubiquitous when conducting causal experiments over networks. Except for certain network structures, causal inference on the network in the presence of interference is difficult due to the entanglement between the treatment assignments and the interference levels. In this article, we conduct causal inference under interference on an observed, sparse but connected network, and we propose a novel design of experiments based on an independent set. Compared to conventional designs, the independent-set design focuses on an independent subset of data and controls their interference exposures through the assignments to the rest (auxiliary set). We provide a lower bound on the size of the independent set from a greedy algorithm , and justify the theoretical performance of estimators under the proposed design. Our approach is capable of estimating both spillover effects and treatment effects. We justify its superiority over conventional methods and illustrate the empirical performance through simulations.

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

Deep research systems, agentic AI that solve complex, multi-step tasks by coordinating reasoning, search across the open web and user files, and tool use, are moving toward hierarchical deployments with a Planner, Coordinator, and Executors. In practice, training entire stacks end-to-end remains impractical, so most work trains a single planner connected to core tools such as search, browsing, and code. While SFT imparts protocol fidelity, it suffers from imitation and exposure biases and underuses environment feedback. Preference alignment methods such as DPO are schema and proxy-dependent, off-policy, and weak for long-horizon credit assignment and multi-objective trade-offs. A further limitation of SFT and DPO is their reliance on human defined decision points and subskills through schema design and labeled comparisons. Reinforcement learning aligns with closed-loop, tool-interaction research by optimizing trajectory-level policies, enabling exploration, recovery behaviors, and principled credit assignment, and it reduces dependence on such human priors and rater biases. This survey is, to our knowledge, the first dedicated to the RL foundations of deep research systems. It systematizes work after DeepSeek-R1 along three axes: (i) data synthesis and curation; (ii) RL methods for agentic research covering stability, sample efficiency, long context handling, reward and credit design, multi-objective optimization, and multimodal integration; and (iii) agentic RL training systems and frameworks. We also cover agent architecture and coordination, as well as evaluation and benchmarks, including recent QA, VQA, long-form synthesis, and domain-grounded, tool-interaction tasks. We distill recurring patterns, surface infrastructure bottlenecks, and offer practical guidance for training robust, transparent deep research agents with RL.

Safety performance evaluation is critical for developing and deploying connected and automated vehicles (CAVs). One prevailing way is to design testing scenarios using prior knowledge of CAVs, test CAVs in these scenarios, and then evaluate their safety performances. However, significant differences between CAVs and prior knowledge could severely reduce the evaluation efficiency. Towards addressing this issue, most existing studies focus on the adaptive design of testing scenarios during the CAV testing process, but so far they cannot be applied to high-dimensional scenarios. In this paper, we focus on the adaptive safety performance evaluation by leveraging the testing results, after the CAV testing process. It can significantly improve the evaluation efficiency and be applied to high-dimensional scenarios. Specifically, instead of directly evaluating the unknown quantity (e.g., crash rates) of CAV safety performances, we evaluate the differences between the unknown quantity and known quantity (i.e., control variates). By leveraging the testing results, the control variates could be well designed and optimized such that the differences are close to zero, so the evaluation variance could be dramatically reduced for different CAVs. To handle the high-dimensional scenarios, we propose the sparse control variates method, where the control variates are designed only for the sparse and critical variables of scenarios. According to the number of critical variables in each scenario, the control variates are stratified into strata and optimized within each stratum using multiple linear regression techniques. We justify the proposed method's effectiveness by rigorous theoretical analysis and empirical study of high-dimensional overtaking scenarios.

In this paper, we present empirical evidence of skills and directed exploration emerging from a simple RL algorithm long before any successful trials are observed. For example, in a manipulation task, the agent is given a single observation of the goal state and learns skills, first for moving its end-effector, then for pushing the block, and finally for picking up and placing the block. These skills emerge before the agent has ever successfully placed the block at the goal location and without the aid of any reward functions, demonstrations, or manually-specified distance metrics. Once the agent has learned to reach the goal state reliably, exploration is reduced. Implementing our method involves a simple modification of prior work and does not require density estimates, ensembles, or any additional hyperparameters. Intuitively, the proposed method seems like it should be terrible at exploration, and we lack a clear theoretical understanding of why it works so effectively, though our experiments provide some hints.

Non-prehensile manipulation is challenging due to complex contact interactions between objects, the environment, and robots. Model-based approaches can efficiently generate complex trajectories of robots and objects under contact constraints. However, they tend to be sensitive to model inaccuracies and require access to privileged information (e.g., object mass, size, pose), making them less suitable for novel objects. In contrast, learning-based approaches are typically more robust to modeling errors but require large amounts of data. In this paper, we bridge these two approaches to propose a framework for learning closed-loop pivoting manipulation. By leveraging computationally efficient Contact-Implicit Trajectory Optimization (CITO), we design demonstration-guided deep Reinforcement Learning (RL), leading to sample-efficient learning. We also present a sim-to-real transfer approach using a privileged training strategy, enabling the robot to perform pivoting manipulation using only proprioception, vision, and force sensing without access to privileged information. Our method is evaluated on several pivoting tasks, demonstrating that it can successfully perform sim-to-real transfer. The overview of our method and the hardware experiments are shown at https://youtu.be/akjGDgfwLbM?si=QVw6ExoPy2VsU2g6

One of the most profound challenges of modern machine learning is performing well on the long-tail of rare and underrepresented features. Large general-purpose models are trained for many tasks, but work best on high-frequency use cases. After training, it is hard to adapt a model to perform well on specific use cases underrepresented in the training corpus. Relying on prompt engineering or few-shot examples to maximize the output quality on a particular test case can be frustrating, as models can be highly sensitive to small changes, react in unpredicted ways or rely on a fixed system prompt for maintaining performance. In this work, we ask: "Can we optimize our training protocols to both improve controllability and performance on underrepresented use cases at inference time?" We revisit the divide between training and inference techniques to improve long-tail performance while providing users with a set of control levers the model is trained to be responsive to. We create a detailed taxonomy of data characteristics and task provenance to explicitly control generation attributes and implicitly condition generations at inference time. We fine-tune a base model to infer these markers automatically, which makes them optional at inference time. This principled and flexible approach yields pronounced improvements in performance, especially on examples from the long tail of the training distribution. While we observe an average lift of 5.7% win rates in open-ended generation quality with our markers, we see over 9.1% gains in underrepresented domains. We also observe relative lifts of up to 14.1% on underrepresented tasks like CodeRepair and absolute improvements of 35.3% on length instruction following evaluations.

We study the problem of sample efficient reinforcement learning, where prior data such as demonstrations are provided for initialization in lieu of a dense reward signal. A natural approach is to incorporate an imitation learning objective, either as regularization during training or to acquire a reference policy. However, imitation learning objectives can ultimately degrade long-term performance, as it does not directly align with reward maximization. In this work, we propose to use prior data solely for guiding exploration via noise added to the policy, sidestepping the need for explicit behavior cloning constraints. The key insight in our framework, Data-Guided Noise (DGN), is that demonstrations are most useful for identifying which actions should be explored, rather than forcing the policy to take certain actions. Our approach achieves up to 2-3x improvement over prior reinforcement learning from offline data methods across seven simulated continuous control tasks.

Harmonic model predictive control (HMPC) is a recent model predictive control (MPC) formulation for tracking piece-wise constant references that includes a parameterized artificial harmonic reference as a decision variable, resulting in an increased performance and domain of attraction with respect to other MPC formulations. This article presents an extension of the HMPC formulation to track periodic harmonic/sinusoidal references and discusses its use for tracking arbitrary trajectories. The proposed formulation inherits the benefits of its predecessor, namely its good performance and large domain of attraction when using small prediction horizons, and that the complexity of its optimization problem does not depend on the period of the reference. We show closed-loop results discussing its performance and comparing it to other MPC formulations.

Meta-Bayesian optimisation (meta-BO) aims to improve the sample efficiency of Bayesian optimisation by leveraging data from related tasks. While previous methods successfully meta-learn either a surrogate model or an acquisition function independently, joint training of both components remains an open challenge. This paper proposes the first end-to-end differentiable meta-BO framework that generalises neural processes to learn acquisition functions via transformer architectures. We enable this end-to-end framework with reinforcement learning (RL) to tackle the lack of labelled acquisition data. Early on, we notice that training transformer-based neural processes from scratch with RL is challenging due to insufficient supervision, especially when rewards are sparse. We formalise this claim with a combinatorial analysis showing that the widely used notion of regret as a reward signal exhibits a logarithmic sparsity pattern in trajectory lengths. To tackle this problem, we augment the RL objective with an auxiliary task that guides part of the architecture to learn a valid probabilistic model as an inductive bias. We demonstrate that our method achieves state-of-the-art regret results against various baselines in experiments on standard hyperparameter optimisation tasks and also outperforms others in the real-world problems of mixed-integer programming tuning, antibody design, and logic synthesis for electronic design automation.

Posterior sampling allows the exploitation of prior knowledge of the environment's transition dynamics to improve the sample efficiency of reinforcement learning. The prior is typically specified as a class of parametric distributions, a task that can be cumbersome in practice, often resulting in the choice of uninformative priors. In this work, we propose a novel posterior sampling approach in which the prior is given as a (partial) causal graph over the environment's variables. The latter is often more natural to design, such as listing known causal dependencies between biometric features in a medical treatment study. Specifically, we propose a hierarchical Bayesian procedure, called C-PSRL, simultaneously learning the full causal graph at the higher level and the parameters of the resulting factored dynamics at the lower level. For this procedure, we provide an analysis of its Bayesian regret, which explicitly connects the regret rate with the degree of prior knowledge. Our numerical evaluation conducted in illustrative domains confirms that C-PSRL strongly improves the efficiency of posterior sampling with an uninformative prior while performing close to posterior sampling with the full causal graph.

The fundamental limitation of the behavioral cloning (BC) approach to imitation learning is that it only teaches an agent what the expert did at states the expert visited. This means that when a BC agent makes a mistake which takes them out of the support of the demonstrations, they often don't know how to recover from it. In this sense, BC is akin to giving the agent the fish -- giving them dense supervision across a narrow set of states -- rather than teaching them to fish: to be able to reason independently about achieving the expert's outcome even when faced with unseen situations at test-time. In response, we explore learning to search (L2S) from expert demonstrations, i.e. learning the components required to, at test time, plan to match expert outcomes, even after making a mistake. These include (1) a world model and (2) a reward model. We carefully ablate the set of algorithmic and design decisions required to combine these and other components for stable and sample/interaction-efficient learning of recovery behavior without additional human corrections. Across a dozen visual manipulation tasks from three benchmarks, our approach SAILOR consistently out-performs state-of-the-art Diffusion Policies trained via BC on the same data. Furthermore, scaling up the amount of demonstrations used for BC by 5-10times still leaves a performance gap. We find that SAILOR can identify nuanced failures and is robust to reward hacking. Our code is available at https://github.com/arnavkj1995/SAILOR .

We investigate the extent to which offline demonstration data can improve online learning. It is natural to expect some improvement, but the question is how, and by how much? We show that the degree of improvement must depend on the quality of the demonstration data. To generate portable insights, we focus on Thompson sampling (TS) applied to a multi-armed bandit as a prototypical online learning algorithm and model. The demonstration data is generated by an expert with a given competence level, a notion we introduce. We propose an informed TS algorithm that utilizes the demonstration data in a coherent way through Bayes' rule and derive a prior-dependent Bayesian regret bound. This offers insight into how pretraining can greatly improve online performance and how the degree of improvement increases with the expert's competence level. We also develop a practical, approximate informed TS algorithm through Bayesian bootstrapping and show substantial empirical regret reduction through experiments.

Existing theoretical studies on offline reinforcement learning (RL) mostly consider a dataset sampled directly from the target task. In practice, however, data often come from several heterogeneous but related sources. Motivated by this gap, this work aims at rigorously understanding offline RL with multiple datasets that are collected from randomly perturbed versions of the target task instead of from itself. An information-theoretic lower bound is derived, which reveals a necessary requirement on the number of involved sources in addition to that on the number of data samples. Then, a novel HetPEVI algorithm is proposed, which simultaneously considers the sample uncertainties from a finite number of data samples per data source and the source uncertainties due to a finite number of available data sources. Theoretical analyses demonstrate that HetPEVI can solve the target task as long as the data sources collectively provide a good data coverage. Moreover, HetPEVI is demonstrated to be optimal up to a polynomial factor of the horizon length. Finally, the study is extended to offline Markov games and offline robust RL, which demonstrates the generality of the proposed designs and theoretical analyses.

Large Language Models (LLMs) have transformed software engineering, but their application to physical engineering domains remains underexplored. This paper evaluates LLMs' capabilities in high-powered rocketry design through RocketBench, a benchmark connecting LLMs to high-fidelity rocket simulations. We test models on two increasingly complex design tasks: target altitude optimization and precision landing challenges. Our findings reveal that while state-of-the-art LLMs demonstrate strong baseline engineering knowledge, they struggle to iterate on their designs when given simulation results and ultimately plateau below human performance levels. However, when enhanced with reinforcement learning (RL), we show that a 7B parameter model outperforms both SoTA foundation models and human experts. This research demonstrates that RL-trained LLMs can serve as effective tools for complex engineering optimization, potentially transforming engineering domains beyond software development.

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.

Model-based reinforcement learning is a widely accepted solution for solving excessive sample demands. However, the predictions of the dynamics models are often not accurate enough, and the resulting bias may incur catastrophic decisions due to insufficient robustness. Therefore, it is highly desired to investigate how to improve the robustness of model-based RL algorithms while maintaining high sampling efficiency. In this paper, we propose Model-Based Double-dropout Planning (MBDP) to balance robustness and efficiency. MBDP consists of two kinds of dropout mechanisms, where the rollout-dropout aims to improve the robustness with a small cost of sample efficiency, while the model-dropout is designed to compensate for the lost efficiency at a slight expense of robustness. By combining them in a complementary way, MBDP provides a flexible control mechanism to meet different demands of robustness and efficiency by tuning two corresponding dropout ratios. The effectiveness of MBDP is demonstrated both theoretically and experimentally.

Understanding the world and explaining it with scientific theories is a central aspiration of artificial intelligence research. Proposing theories, designing experiments to test them, and then revising them based on data are fundamental to scientific discovery. Despite the significant promise of LLM-based scientific agents, no benchmarks systematically test LLM's ability to propose scientific models, collect experimental data, and revise them in light of new data. We introduce BoxingGym, a benchmark with 10 environments for systematically evaluating both experimental design (e.g. collecting data to test a scientific theory) and model discovery (e.g. proposing and revising scientific theories). To enable tractable and quantitative evaluation, we implement each environment as a generative probabilistic model with which a scientific agent can run interactive experiments. These probabilistic models are drawn from various real-world scientific domains ranging from psychology to ecology. To quantitatively evaluate a scientific agent's ability to collect informative experimental data, we compute the expected information gain (EIG), an information-theoretic quantity which measures how much an experiment reduces uncertainty about the parameters of a generative model. A good scientific theory is a concise and predictive explanation. Therefore, to quantitatively evaluate model discovery, we ask a scientific agent to explain their model and then assess whether this explanation enables another scientific agent to make reliable predictions about this environment. In addition to this explanation-based evaluation, we compute standard model evaluation metrics such as prediction errors. We find that current LLMs, such as GPT-4o, struggle with both experimental design and model discovery. We find that augmenting the LLM-based agent with an explicit statistical model does not reliably improve these results.

We present a Learning from Demonstration method for teaching robots to perform search strategies imitated from humans in scenarios where alignment tasks fail due to position uncertainty. The method utilizes human demonstrations to learn both a state invariant dynamics model and an exploration distribution that captures the search area covered by the demonstrator. We present two alternative algorithms for computing a search trajectory from the exploration distribution, one based on sampling and another based on deterministic ergodic control. We augment the search trajectory with forces learnt through the dynamics model to enable searching both in force and position domains. An impedance controller with superposed forces is used for reproducing the learnt strategy. We experimentally evaluate the method on a KUKA LWR4+ performing a 2D peg-in-hole and a 3D electricity socket task. Results show that the proposed method can, with only few human demonstrations, learn to complete the search task.

Engineering design operates through hierarchical abstraction from system specifications to component implementations, requiring visual understanding coupled with mathematical reasoning at each level. While Multi-modal Large Language Models (MLLMs) excel at natural image tasks, their ability to extract mathematical models from technical diagrams remains unexplored. We present CircuitSense, a comprehensive benchmark evaluating circuit understanding across this hierarchy through 8,006+ problems spanning component-level schematics to system-level block diagrams. Our benchmark uniquely examines the complete engineering workflow: Perception, Analysis, and Design, with a particular emphasis on the critical but underexplored capability of deriving symbolic equations from visual inputs. We introduce a hierarchical synthetic generation pipeline consisting of a grid-based schematic generator and a block diagram generator with auto-derived symbolic equation labels. Comprehensive evaluation of six state-of-the-art MLLMs, including both closed-source and open-source models, reveals fundamental limitations in visual-to-mathematical reasoning. Closed-source models achieve over 85\% accuracy on perception tasks involving component recognition and topology identification, yet their performance on symbolic derivation and analytical reasoning falls below 19\%, exposing a critical gap between visual parsing and symbolic reasoning. Models with stronger symbolic reasoning capabilities consistently achieve higher design task accuracy, confirming the fundamental role of mathematical understanding in circuit synthesis and establishing symbolic reasoning as the key metric for engineering competence.

Neuromuscular electrical stimulation (NMES) has been effectively applied in many rehabilitation treatments of individuals with spinal cord injury (SCI). In this context, we introduce a novel, robust, and intelligent control-based methodology to closed-loop NMES systems. Our approach utilizes a robust control law to guarantee system stability and machine learning tools to optimize both the controller parameters and system identification. Regarding the latter, we introduce the use of past rehabilitation data to build more realistic data-driven identified models. Furthermore, we apply the proposed methodology for the rehabilitation of lower limbs using a control technique named the robust integral of the sign of the error (RISE), an offline improved genetic algorithm optimizer, and neural network models. Although in the literature, the RISE controller presented good results on healthy subjects, without any fine-tuning method, a trial and error approach would quickly lead to muscle fatigue for individuals with SCI. In this paper, for the first time, the RISE controller is evaluated with two paraplegic subjects in one stimulation session and with seven healthy individuals in at least two and at most five sessions. The results showed that the proposed approach provided a better control performance than empirical tuning, which can avoid premature fatigue on NMES-based clinical procedures.

Offline reinforcement learning (RL) can in principle synthesize more optimal behavior from a dataset consisting only of suboptimal trials. One way that this can happen is by "stitching" together the best parts of otherwise suboptimal trajectories that overlap on similar states, to create new behaviors where each individual state is in-distribution, but the overall returns are higher. However, in many interesting and complex applications, such as autonomous navigation and dialogue systems, the state is partially observed. Even worse, the state representation is unknown or not easy to define. In such cases, policies and value functions are often conditioned on observation histories instead of states. In these cases, it is not clear if the same kind of "stitching" is feasible at the level of observation histories, since two different trajectories would always have different histories, and thus "similar states" that might lead to effective stitching cannot be leveraged. Theoretically, we show that standard offline RL algorithms conditioned on observation histories suffer from poor sample complexity, in accordance with the above intuition. We then identify sufficient conditions under which offline RL can still be efficient -- intuitively, it needs to learn a compact representation of history comprising only features relevant for action selection. We introduce a bisimulation loss that captures the extent to which this happens, and propose that offline RL can explicitly optimize this loss to aid worst-case sample complexity. Empirically, we show that across a variety of tasks either our proposed loss improves performance, or the value of this loss is already minimized as a consequence of standard offline RL, indicating that it correlates well with good performance.

Machine learning research, crucial for technological advancements and innovation, often faces significant challenges due to its inherent complexity, slow pace of experimentation, and the necessity for specialized expertise. Motivated by this, we present a new systematic framework, autonomous Machine Learning Research with large language models (MLR-Copilot), designed to enhance machine learning research productivity through the automatic generation and implementation of research ideas using Large Language Model (LLM) agents. The framework consists of three phases: research idea generation, experiment implementation, and implementation execution. First, existing research papers are used to generate hypotheses and experimental plans vis IdeaAgent powered by LLMs. Next, the implementation generation phase translates these plans into executables with ExperimentAgent. This phase leverages retrieved prototype code and optionally retrieves candidate models and data. Finally, the execution phase, also managed by ExperimentAgent, involves running experiments with mechanisms for human feedback and iterative debugging to enhance the likelihood of achieving executable research outcomes. We evaluate our framework on five machine learning research tasks and the experimental results show the framework's potential to facilitate the research progress and innovations.

The final goal of all industrial machine learning (ML) projects is to develop ML products and rapidly bring them into production. However, it is highly challenging to automate and operationalize ML products and thus many ML endeavors fail to deliver on their expectations. The paradigm of Machine Learning Operations (MLOps) addresses this issue. MLOps includes several aspects, such as best practices, sets of concepts, and development culture. However, MLOps is still a vague term and its consequences for researchers and professionals are ambiguous. To address this gap, we conduct mixed-method research, including a literature review, a tool review, and expert interviews. As a result of these investigations, we provide an aggregated overview of the necessary principles, components, and roles, as well as the associated architecture and workflows. Furthermore, we furnish a definition of MLOps and highlight open challenges in the field. Finally, this work provides guidance for ML researchers and practitioners who want to automate and operate their ML products with a designated set of technologies.

Offline optimization is an important task in numerous material engineering domains where online experimentation to collect data is too expensive and needs to be replaced by an in silico maximization of a surrogate of the black-box function. Although such a surrogate can be learned from offline data, its prediction might not be reliable outside the offline data regime, which happens when the surrogate has narrow prediction margin and is (therefore) sensitive to small perturbations of its parameterization. This raises the following questions: (1) how to regulate the sensitivity of a surrogate model; and (2) whether conditioning an offline optimizer with such less sensitive surrogate will lead to better optimization performance. To address these questions, we develop an optimizable sensitivity measurement for the surrogate model, which then inspires a sensitivity-informed regularizer that is applicable to a wide range of offline optimizers. This development is both orthogonal and synergistic to prior research on offline optimization, which is demonstrated in our extensive experiment benchmark.

Offline-to-online reinforcement learning (RL) has emerged as a practical paradigm that leverages offline datasets for pretraining and online interactions for fine-tuning. However, its empirical behavior is highly inconsistent: design choices of online-fine tuning that work well in one setting can fail completely in another. We propose a stability--plasticity principle that can explain this inconsistency: we should preserve the knowledge of pretrained policy or offline dataset during online fine-tuning, whichever is better, while maintaining sufficient plasticity. This perspective identifies three regimes of online fine-tuning, each requiring distinct stability properties. We validate this framework through a large-scale empirical study, finding that the results strongly align with its predictions in 45 of 63 cases. This work provides a principled framework for guiding design choices in offline-to-online RL based on the relative performance of the offline dataset and the pretrained policy.

Progress in many task domains emerges from repeated revisions to previous solution attempts. Training agents that can reliably self-improve over such sequences at inference-time is a natural target for reinforcement learning (RL), yet the naive approach assumes a fixed maximum iteration depth, which can be both costly and arbitrary. We present Exploratory Iteration (ExIt), a family of autocurriculum RL methods that directly exploits the recurrent structure of self-improvement tasks to train LLMs to perform multi-step self-improvement at inference-time while only training on the most informative single-step iterations. ExIt grows a task space by selectively sampling the most informative intermediate, partial histories encountered during an episode for continued iteration, treating these starting points as new self-iteration task instances to train a self-improvement policy. ExIt can further pair with explicit exploration mechanisms to sustain greater task diversity. Across several domains, encompassing competition math, multi-turn tool-use, and machine learning engineering, we demonstrate that ExIt strategies, starting from either a single or many task instances, can produce policies exhibiting strong inference-time self-improvement on held-out task instances, and the ability to iterate towards higher performance over a step budget extending beyond the average iteration depth encountered during training.

Increasing the scale of reinforcement learning experiments has allowed researchers to achieve unprecedented results in both training sophisticated agents for video games, and in sim-to-real transfer for robotics. Typically such experiments rely on large distributed systems and require expensive hardware setups, limiting wider access to this exciting area of research. In this work we aim to solve this problem by optimizing the efficiency and resource utilization of reinforcement learning algorithms instead of relying on distributed computation. We present the "Sample Factory", a high-throughput training system optimized for a single-machine setting. Our architecture combines a highly efficient, asynchronous, GPU-based sampler with off-policy correction techniques, allowing us to achieve throughput higher than 10^5 environment frames/second on non-trivial control problems in 3D without sacrificing sample efficiency. We extend Sample Factory to support self-play and population-based training and apply these techniques to train highly capable agents for a multiplayer first-person shooter game. The source code is available at https://github.com/alex-petrenko/sample-factory

Automating AI research holds immense potential for accelerating scientific progress, yet current AI agents struggle with the complexities of rigorous, end-to-end experimentation. We introduce EXP-Bench, a novel benchmark designed to systematically evaluate AI agents on complete research experiments sourced from influential AI publications. Given a research question and incomplete starter code, EXP-Bench challenges AI agents to formulate hypotheses, design and implement experimental procedures, execute them, and analyze results. To enable the creation of such intricate and authentic tasks with high-fidelity, we design a semi-autonomous pipeline to extract and structure crucial experimental details from these research papers and their associated open-source code. With the pipeline, EXP-Bench curated 461 AI research tasks from 51 top-tier AI research papers. Evaluations of leading LLM-based agents, such as OpenHands and IterativeAgent on EXP-Bench demonstrate partial capabilities: while scores on individual experimental aspects such as design or implementation correctness occasionally reach 20-35%, the success rate for complete, executable experiments was a mere 0.5%. By identifying these bottlenecks and providing realistic step-by-step experiment procedures, EXP-Bench serves as a vital tool for future AI agents to improve their ability to conduct AI research experiments. EXP-Bench is open-sourced at https://github.com/Just-Curieous/Curie/tree/main/benchmark/exp_bench.

We present a generic framework for creating differentially private versions of any hypothesis test in a black-box way. We analyze the resulting tests analytically and experimentally. Most crucially, we show good practical performance for small data sets, showing that at epsilon = 1 we only need 5-6 times as much data as in the fully public setting. We compare our work to the one existing framework of this type, as well as to several individually-designed private hypothesis tests. Our framework is higher power than other generic solutions and at least competitive with (and often better than) individually-designed tests.

Designing rewards for Reinforcement Learning (RL) is challenging because it needs to convey the desired task, be efficient to optimize, and be easy to compute. The latter is particularly problematic when applying RL to robotics, where detecting whether the desired configuration is reached might require considerable supervision and instrumentation. Furthermore, we are often interested in being able to reach a wide range of configurations, hence setting up a different reward every time might be unpractical. Methods like Hindsight Experience Replay (HER) have recently shown promise to learn policies able to reach many goals, without the need of a reward. Unfortunately, without tricks like resetting to points along the trajectory, HER might require many samples to discover how to reach certain areas of the state-space. In this work we investigate different approaches to incorporate demonstrations to drastically speed up the convergence to a policy able to reach any goal, also surpassing the performance of an agent trained with other Imitation Learning algorithms. Furthermore, we show our method can also be used when the available expert trajectories do not contain the actions, which can leverage kinesthetic or third person demonstration. The code is available at https://sites.google.com/view/goalconditioned-il/.