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Aleksandra Faust

Publications and source records attributed to Aleksandra Faust.

At least 19 recordsLinked to original sources
arXiv2026

ResidencyRL: Reinforcement Learning in Simulated Clinical Environments

In medical education, physicians convert academic knowledge into clinical expertise through residency: years of training across thousands of encounters, with diverse sources of feedback and progressively greater autonomy. Much of clinical reasoning relies on the patient encounter, a dialogue in which a clinician elicits history, refines diagnostic hypotheses, and decides management under uncertainty. While large language models (LLMs) excel on static medical benchmarks, methods to optimize the full sequence of clinical decisions remain underdeveloped. We present ResidencyRL, a reinforcement learning (RL) method for training clinical artificial intelligence (AI) agents through simulated multi-turn clinical encounters (up to 60 dialogue turns and 8 tool calls per trajectory). ResidencyRL pairs the policy agent with LLM simulators capable of complex, adversarial behaviors, training against a structured reward aligned to diagnostic accuracy, management quality, communication, documentation, and safety. On held-out evaluations, the ResidencyRL agent improves diagnostic accuracy by 7.0% under adversarial conditions (88.0% vs. 81.0%) and reduces missed red flag rates by 31%, demonstrating rigorous mitigation of premature closure. Blinded expert clinicians validated these gains, preferring the trained agent in 87.6% of side-by-side comparisons. The procedural competencies transfer to unseen benchmarks: the agent outperforms the base model across all six clinical axes of the AMIE multi-visit benchmark, and shows consistent directional improvements on AgentClinic and CRAFT-MD. Our findings demonstrate that sequential clinical decision-making can be effectively learned through multi-turn RL in simulation, yielding robust, generalizable capabilities, paving the way towards clinical mastery. Prospective validation with real-world workflows remains necessary to establish clinical utility.

cs.AI↗
arXiv2026

TokenSwap: Benchmarking and Reducing the Modality Gap in Multimodal LLMs

Multimodal large language models (MLLMs) should generate consistent responses given semantically equivalent inputs across modalities. However, we observe a systematic discrepancy in model predictions under such cross-modal variations. Specifically, we define the modality gap as the difference in model performance under semantically equivalent textual and multimodal inputs. We introduce TokenSwap, a method that constructs such inputs by replacing textual concepts with semantically aligned images, resulting in sequences where visual tokens are interleaved with text tokens. Based on TokenSwap, we transform existing text-based benchmarks such as MMLU into image-interleaved counterparts, resulting in TokenSwap-Bench. Across 42 MLLMs, we observe a pervasive modality gap, with performance decreasing by 4.2% to 47.4% when moving from text-only to image-interleaved inputs, averaging 19.6% +/- 3.3% across models. Notably, we observe that reasoning models exhibit consistently smaller gaps, achieving an average gap of 10.1% compared to 25.5% for non-reasoning models. In contrast, neither prompting strategies nor scaling training compute alone reliably reduces the modality gap. Finally, we demonstrate that incorporating TokenSwap during training effectively mitigates this gap while preserving strong text-only and vision-language performance.

cs.CL↗
arXiv2026

Affordances Enable Partial World Modeling with LLMs

Full models of the world require complex knowledge of immense detail. While pre-trained large models have been hypothesized to contain similar knowledge due to extensive pre-training on vast amounts of internet scale data, using them directly in a search procedure is inefficient and inaccurate. Conversely, partial models focus on making high quality predictions for a subset of state and actions: those linked through affordances that achieve user intents~\citep{khetarpal2020can}. Can we posit large models as partial world models? We provide a formal answer to this question, proving that agents achieving task-agnostic, language-conditioned intents necessarily possess predictive partial-world models informed by affordances. In the multi-task setting, we introduce distribution-robust affordances and show that partial models can be extracted to significantly improve search efficiency. Empirical evaluations in tabletop robotics tasks demonstrate that our affordance-aware partial models reduce the search branching factor and achieve higher rewards compared to full world models.

cs.LG↗
arXiv2025

Pearl: A Foundation Model for Placing Every Atom in the Right Location

Accurately predicting the three-dimensional structures of protein-ligand complexes remains a fundamental challenge in computational drug discovery that limits the pace and success of therapeutic design. Deep learning methods have recently shown strong potential as structural prediction tools, achieving promising accuracy across diverse biomolecular systems. However, their performance and utility are constrained by scarce experimental data, inefficient architectures, physically invalid poses, and the limited ability to exploit auxiliary information available at inference. To address these issues, we introduce Pearl (Placing Every Atom in the Right Location), a foundation model for protein-ligand cofolding at scale. Pearl addresses these challenges with three key innovations: (1) training recipes that include large-scale synthetic data to overcome data scarcity; (2) architectures that incorporate an SO(3)-equivariant diffusion module to inherently respect 3D rotational symmetries, improving generalization and sample efficiency, and (3) controllable inference, including a generalized multi-chain templating system supporting both protein and non-polymeric components as well as dual unconditional/conditional modes. Pearl establishes a new state-of-the-art performance in protein-ligand cofolding. On the key metric of generating accurate (RMSD < 2 \r{A}) and physically valid poses, Pearl surpasses AlphaFold 3 and other open source baselines on the public Runs N' Poses and PoseBusters benchmarks, delivering 14.5% and 14.2% improvements, respectively, over the next best model. In the pocket-conditional cofolding regime, Pearl delivers $3.6\times$ improvement on a proprietary set of challenging, real-world drug targets at the more rigorous RMSD < 1 \r{A} threshold. Finally, we demonstrate that model performance correlates directly with synthetic dataset size used in training.

cs.LG↗
arXiv2025

Triangle Multiplication Is All You Need For Biomolecular Structure Representations

AlphaFold has transformed protein structure prediction, but emerging applications such as virtual ligand screening, proteome-wide folding, and de novo binder design demand predictions at a massive scale, where runtime and memory costs become prohibitive. A major bottleneck lies in the Pairformer backbone of AlphaFold3-style models, which relies on computationally expensive triangular primitives-especially triangle attention-for pairwise reasoning. We introduce Pairmixer, a streamlined alternative that eliminates triangle attention while preserving higher-order geometric reasoning capabilities that are critical for structure prediction. Pairmixer substantially improves computational efficiency, matching state-of-the-art structure predictors across folding and docking benchmarks, delivering up to 4x faster inference on long sequences while reducing training cost by 34%. Its efficiency alleviates the computational burden of downstream applications such as modeling large protein complexes, high-throughput ligand and binder screening, and hallucination-based design. Within BoltzDesign, for example, Pairmixer delivers over 2x faster sampling and scales to sequences ~30% longer than the memory limits of Pairformer. Code is available at https://github.com/genesistherapeutics/pairmixer.

q-bio.QM↗
arXiv2025

Multi-Agent Reinforcement Learning for Sample-Efficient Deep Neural Network Mapping

Mapping deep neural networks (DNNs) to hardware is critical for optimizing latency, energy consumption, and resource utilization, making it a cornerstone of high-performance accelerator design. Due to the vast and complex mapping space, reinforcement learning (RL) has emerged as a promising approach-but its effectiveness is often limited by sample inefficiency. We present a decentralized multi-agent reinforcement learning (MARL) framework designed to overcome this challenge. By distributing the search across multiple agents, our framework accelerates exploration. To avoid inefficiencies from training multiple agents in parallel, we introduce an agent clustering algorithm that assigns similar mapping parameters to the same agents based on correlation analysis. This enables a decentralized, parallelized learning process that significantly improves sample efficiency. Experimental results show our MARL approach improves sample efficiency by 30-300x over standard single-agent RL, achieving up to 32.61x latency reduction and 16.45x energy-delay product (EDP) reduction under iso-sample conditions.

cs.LG↗
arXiv2025

A2Perf: Real-World Autonomous Agents Benchmark

Autonomous agents and systems cover a number of application areas, from robotics and digital assistants to combinatorial optimization, all sharing common, unresolved research challenges. It is not sufficient for agents to merely solve a given task; they must generalize to out-of-distribution tasks, perform reliably, and use hardware resources efficiently during training and inference, among other requirements. Several methods, such as reinforcement learning and imitation learning, are commonly used to tackle these problems, each with different trade-offs. However, there is a lack of benchmarking suites that define the environments, datasets, and metrics which can be used to provide a meaningful way for the community to compare progress on applying these methods to real-world problems. We introduce A2Perf--a benchmark with three environments that closely resemble real-world domains: computer chip floorplanning, web navigation, and quadruped locomotion. A2Perf provides metrics that track task performance, generalization, system resource efficiency, and reliability, which are all critical to real-world applications. Using A2Perf, we demonstrate that web navigation agents can achieve latencies comparable to human reaction times on consumer hardware, reveal reliability trade-offs between algorithms for quadruped locomotion, and quantify the energy costs of different learning approaches for computer chip-design. In addition, we propose a data cost metric to account for the cost incurred acquiring offline data for imitation learning and hybrid algorithms, which allows us to better compare these approaches. A2Perf also contains several standard baselines, enabling apples-to-apples comparisons across methods and facilitating progress in real-world autonomy. As an open-source benchmark, A2Perf is designed to remain accessible, up-to-date, and useful to the research community over the long term.

cs.LG↗
arXiv2024

Inference-Aware Fine-Tuning for Best-of-N Sampling in Large Language Models

Recent studies have indicated that effectively utilizing inference-time compute is crucial for attaining better performance from large language models (LLMs). In this work, we propose a novel inference-aware fine-tuning paradigm, in which the model is fine-tuned in a manner that directly optimizes the performance of the inference-time strategy. We study this paradigm using the simple yet effective Best-of-N (BoN) inference strategy, in which a verifier selects the best out of a set of LLM-generated responses. We devise the first imitation learning and reinforcement learning~(RL) methods for BoN-aware fine-tuning, overcoming the challenging, non-differentiable argmax operator within BoN. We empirically demonstrate that our BoN-aware models implicitly learn a meta-strategy that interleaves best responses with more diverse responses that might be better suited to a test-time input -- a process reminiscent of the exploration-exploitation trade-off in RL. Our experiments demonstrate the effectiveness of BoN-aware fine-tuning in terms of improved performance and inference-time compute. In particular, we show that our methods improve the Bo32 performance of Gemma 2B on Hendrycks MATH from 26.8% to 30.8%, and pass@32 from 60.0% to 67.0%, as well as the pass@16 on HumanEval from 61.6% to 67.1%.

cs.CL↗
arXiv2024

Improving Dynamic Object Interactions in Text-to-Video Generation with AI Feedback

Large text-to-video models hold immense potential for a wide range of downstream applications. However, they struggle to accurately depict dynamic object interactions, often resulting in unrealistic movements and frequent violations of real-world physics. One solution inspired by large language models is to align generated outputs with desired outcomes using external feedback. In this work, we investigate the use of feedback to enhance the quality of object dynamics in text-to-video models. We aim to answer a critical question: what types of feedback, paired with which specific self-improvement algorithms, can most effectively overcome movement misalignment and realistic object interactions? We first point out that offline RL-finetuning algorithms for text-to-video models can be equivalent as derived from a unified probabilistic objective. This perspective highlights that there is no algorithmically dominant method in principle; rather, we should care about the property of reward and data. While human feedback is less scalable, vision-language models could notice the video scenes as humans do. We then propose leveraging vision-language models to provide perceptual feedback specifically tailored to object dynamics in videos. Compared to popular video quality metrics measuring alignment or dynamics, the experiments demonstrate that our approach with binary AI feedback drives the most significant improvements in the quality of interaction scenes in video, as confirmed by AI, human, and quality metric evaluations. Notably, we observe substantial gains when using signals from vision language models, particularly in scenarios involving complex interactions between multiple objects and realistic depictions of objects falling.

cs.LG↗
arXiv2024

ElasticTok: Adaptive Tokenization for Image and Video

Efficient video tokenization remains a key bottleneck in learning general purpose vision models that are capable of processing long video sequences. Prevailing approaches are restricted to encoding videos to a fixed number of tokens, where too few tokens will result in overly lossy encodings, and too many tokens will result in prohibitively long sequence lengths. In this work, we introduce ElasticTok, a method that conditions on prior frames to adaptively encode a frame into a variable number of tokens. To enable this in a computationally scalable way, we propose a masking technique that drops a random number of tokens at the end of each frames's token encoding. During inference, ElasticTok can dynamically allocate tokens when needed -- more complex data can leverage more tokens, while simpler data only needs a few tokens. Our empirical evaluations on images and video demonstrate the effectiveness of our approach in efficient token usage, paving the way for future development of more powerful multimodal models, world models, and agents.

cs.LG↗
arXiv2024

Training Language Models to Self-Correct via Reinforcement Learning

Self-correction is a highly desirable capability of large language models (LLMs), yet it has consistently been found to be largely ineffective in modern LLMs. Current methods for training self-correction typically depend on either multiple models, a more advanced model, or additional forms of supervision. To address these shortcomings, we develop a multi-turn online reinforcement learning (RL) approach, SCoRe, that significantly improves an LLM's self-correction ability using entirely self-generated data. To build SCoRe, we first show that variants of supervised fine-tuning (SFT) on offline model-generated correction traces are often insufficient for instilling self-correction behavior. In particular, we observe that training via SFT falls prey to either a distribution mismatch between mistakes made by the data-collection policy and the model's own responses, or to behavior collapse, where learning implicitly prefers only a certain mode of correction behavior that is often not effective at self-correction on test problems. SCoRe addresses these challenges by training under the model's own distribution of self-generated correction traces and using appropriate regularization to steer the learning process into learning a self-correction behavior that is effective at test time as opposed to fitting high-reward responses for a given prompt. This regularization process includes an initial phase of multi-turn RL on a base model to generate a policy initialization that is less susceptible to collapse, followed by using a reward bonus to amplify self-correction. With Gemini 1.0 Pro and 1.5 Flash models, we find that SCoRe achieves state-of-the-art self-correction performance, improving the base models' self-correction by 15.6% and 9.1% respectively on MATH and HumanEval.

cs.LG↗
arXiv2024

Geometric-Averaged Preference Optimization for Soft Preference Labels

Many algorithms for aligning LLMs with human preferences assume that human preferences are binary and deterministic. However, human preferences can vary across individuals, and therefore should be represented distributionally. In this work, we introduce the distributional soft preference labels and improve Direct Preference Optimization (DPO) with a weighted geometric average of the LLM output likelihood in the loss function. This approach adjusts the scale of learning loss based on the soft labels such that the loss would approach zero when the responses are closer to equally preferred. This simple modification can be easily applied to any DPO-based methods and mitigate over-optimization and objective mismatch, which prior works suffer from. Our experiments simulate the soft preference labels with AI feedback from LLMs and demonstrate that geometric averaging consistently improves performance on standard benchmarks for alignment research. In particular, we observe more preferable responses than binary labels and significant improvements where modestly-confident labels are in the majority.

cs.LG↗
arXiv2024

Many-Shot In-Context Learning

Large language models (LLMs) excel at few-shot in-context learning (ICL) -- learning from a few examples provided in context at inference, without any weight updates. Newly expanded context windows allow us to investigate ICL with hundreds or thousands of examples -- the many-shot regime. Going from few-shot to many-shot, we observe significant performance gains across a wide variety of generative and discriminative tasks. While promising, many-shot ICL can be bottlenecked by the available amount of human-generated examples. To mitigate this limitation, we explore two new settings: Reinforced and Unsupervised ICL. Reinforced ICL uses model-generated chain-of-thought rationales in place of human examples. Unsupervised ICL removes rationales from the prompt altogether, and prompts the model only with domain-specific questions. We find that both Reinforced and Unsupervised ICL can be quite effective in the many-shot regime, particularly on complex reasoning tasks. Finally, we demonstrate that, unlike few-shot learning, many-shot learning is effective at overriding pretraining biases, can learn high-dimensional functions with numerical inputs, and performs comparably to fine-tuning. We also find that inference cost increases linearly in the many-shot regime, and frontier LLMs benefit from many-shot ICL to varying degrees. Our analysis also reveals the limitations of next-token prediction loss as an indicator of downstream ICL performance.

cs.LG↗
arXiv2024

Stop Regressing: Training Value Functions via Classification for Scalable Deep RL

Value functions are a central component of deep reinforcement learning (RL). These functions, parameterized by neural networks, are trained using a mean squared error regression objective to match bootstrapped target values. However, scaling value-based RL methods that use regression to large networks, such as high-capacity Transformers, has proven challenging. This difficulty is in stark contrast to supervised learning: by leveraging a cross-entropy classification loss, supervised methods have scaled reliably to massive networks. Observing this discrepancy, in this paper, we investigate whether the scalability of deep RL can also be improved simply by using classification in place of regression for training value functions. We demonstrate that value functions trained with categorical cross-entropy significantly improves performance and scalability in a variety of domains. These include: single-task RL on Atari 2600 games with SoftMoEs, multi-task RL on Atari with large-scale ResNets, robotic manipulation with Q-transformers, playing Chess without search, and a language-agent Wordle task with high-capacity Transformers, achieving state-of-the-art results on these domains. Through careful analysis, we show that the benefits of categorical cross-entropy primarily stem from its ability to mitigate issues inherent to value-based RL, such as noisy targets and non-stationarity. Overall, we argue that a simple shift to training value functions with categorical cross-entropy can yield substantial improvements in the scalability of deep RL at little-to-no cost.

cs.LG↗
arXiv2024

Guided Evolution with Binary Discriminators for ML Program Search

How to automatically design better machine learning programs is an open problem within AutoML. While evolution has been a popular tool to search for better ML programs, using learning itself to guide the search has been less successful and less understood on harder problems but has the promise to dramatically increase the speed and final performance of the optimization process. We propose guiding evolution with a binary discriminator, trained online to distinguish which program is better given a pair of programs. The discriminator selects better programs without having to perform a costly evaluation and thus speed up the convergence of evolution. Our method can encode a wide variety of ML components including symbolic optimizers, neural architectures, RL loss functions, and symbolic regression equations with the same directed acyclic graph representation. By combining this representation with modern GNNs and an adaptive mutation strategy, we demonstrate our method can speed up evolution across a set of diverse problems including a 3.7x speedup on the symbolic search for ML optimizers and a 4x speedup for RL loss functions.

cs.LG↗
arXiv2023

Exposing Limitations of Language Model Agents in Sequential-Task Compositions on the Web

Language model agents (LMA) recently emerged as a promising paradigm on muti-step decision making tasks, often outperforming humans and other reinforcement learning agents. Despite the promise, their performance on real-world applications that often involve combinations of tasks is still underexplored. In this work, we introduce a new benchmark, called CompWoB -- 50 new compositional web automation tasks reflecting more realistic assumptions. We show that while existing prompted LMAs (gpt-3.5-turbo or gpt-4) achieve 94.0% average success rate on base tasks, their performance degrades to 24.9% success rate on compositional tasks. On the other hand, transferred LMAs (finetuned only on base tasks) show less generalization gap, dropping from 85.4% to 54.8%. By balancing data distribution across tasks, we train a new model, HTML-T5++, that surpasses human-level performance (95.2%) on MiniWoB, and achieves the best zero-shot performance on CompWoB (61.5%). While these highlight the promise of small-scale finetuned and transferred models for task compositionality, their performance further degrades under different instruction compositions changing combinational order. In contrast to the recent remarkable success of LMA, our benchmark and detailed analysis emphasize the necessity of building LMAs that are robust and generalizable to task compositionality for real-world deployment.

cs.LG↗
arXiv2023

Levels of AGI for Operationalizing Progress on the Path to AGI

We propose a framework for classifying the capabilities and behavior of Artificial General Intelligence (AGI) models and their precursors. This framework introduces levels of AGI performance, generality, and autonomy, providing a common language to compare models, assess risks, and measure progress along the path to AGI. To develop our framework, we analyze existing definitions of AGI, and distill six principles that a useful ontology for AGI should satisfy. With these principles in mind, we propose "Levels of AGI" based on depth (performance) and breadth (generality) of capabilities, and reflect on how current systems fit into this ontology. We discuss the challenging requirements for future benchmarks that quantify the behavior and capabilities of AGI models against these levels. Finally, we discuss how these levels of AGI interact with deployment considerations such as autonomy and risk, and emphasize the importance of carefully selecting Human-AI Interaction paradigms for responsible and safe deployment of highly capable AI systems.

cs.AI↗
arXiv2023

Waymax: An Accelerated, Data-Driven Simulator for Large-Scale Autonomous Driving Research

Simulation is an essential tool to develop and benchmark autonomous vehicle planning software in a safe and cost-effective manner. However, realistic simulation requires accurate modeling of nuanced and complex multi-agent interactive behaviors. To address these challenges, we introduce Waymax, a new data-driven simulator for autonomous driving in multi-agent scenes, designed for large-scale simulation and testing. Waymax uses publicly-released, real-world driving data (e.g., the Waymo Open Motion Dataset) to initialize or play back a diverse set of multi-agent simulated scenarios. It runs entirely on hardware accelerators such as TPUs/GPUs and supports in-graph simulation for training, making it suitable for modern large-scale, distributed machine learning workflows. To support online training and evaluation, Waymax includes several learned and hard-coded behavior models that allow for realistic interaction within simulation. To supplement Waymax, we benchmark a suite of popular imitation and reinforcement learning algorithms with ablation studies on different design decisions, where we highlight the effectiveness of routes as guidance for planning agents and the ability of RL to overfit against simulated agents.

cs.RO↗