arXiv subjects

Andreas Krause

Publications and source records attributed to Andreas Krause.

At least 55 records · Page 3Linked to original sources

arXiv2026

Efficient Personalization of Generative Models via Optimal Experimental Design

Preference learning from human feedback has the ability to align generative models with the needs of end-users. Human feedback is costly and time-consuming to obtain, which creates demand for data-efficient query selection methods. This work presents a novel approach that leverages optimal experimental design to ask humans the most informative preference queries, from which we can elucidate the latent reward function modeling user preferences efficiently. We formulate the problem of preference query selection as the one that maximizes the information about the underlying latent preference model. We show that this problem has a convex optimization formulation, and introduce a statistically and computationally efficient algorithm ED-PBRL that is supported by theoretical guarantees and can efficiently construct structured queries such as images or text. We empirically present the proposed framework by personalizing a text-to-image generative model to user-specific styles, showing that it requires less preference queries compared to random query selection.

cs.LG↗

arXiv2026

Reinforcement Learning via Self-Distillation

Large language models are increasingly post-trained with reinforcement learning in verifiable domains such as code and math. Yet, current methods for reinforcement learning with verifiable rewards (RLVR) learn only from a scalar outcome reward per attempt, creating a severe credit-assignment bottleneck. Many verifiable environments actually provide rich textual feedback, such as runtime errors or judge evaluations, that explain why an attempt failed. We formalize this setting as reinforcement learning with rich feedback and introduce Self-Distillation Policy Optimization (SDPO), which converts tokenized feedback into a dense learning signal without any external teacher or explicit reward model. SDPO treats the current model conditioned on feedback as a self-teacher and distills its feedback-informed next-token predictions back into the policy. In this way, SDPO leverages the model's ability to retrospectively identify its own mistakes in-context. Across scientific reasoning, tool use, and competitive programming on LiveCodeBench v6, SDPO improves sample efficiency and final accuracy over strong RLVR baselines. Notably, SDPO also outperforms baselines in standard RLVR environments that only return scalar feedback by using successful rollouts as implicit feedback for failed attempts. Finally, applying SDPO to individual questions at test time accelerates discovery on difficult binary-reward tasks, achieving the same discovery probability as best-of-k sampling or multi-turn conversations with 3x fewer attempts.

cs.LG↗

arXiv2026

A Unified Density Operator View of Flow Control and Merging

Recent progress in large-scale flow and diffusion models raised two fundamental algorithmic challenges: (i) control-based reward adaptation of pre-trained flows, and (ii) integration of multiple models, i.e., flow merging. While current approaches address them separately, we introduce a unifying probability-space framework that subsumes both as limit cases, and enables reward-guided flow merging, allowing principled, task-aware combination of multiple pre-trained flows (e.g., merging priors while maximizing drug-discovery utilities). Our formulation renders possible to express a rich family of operators over generative models densities, including intersection (e.g., to enforce safety), union (e.g., to compose diverse models), interpolation (e.g., for discovery), their reward-guided counterparts, as well as complex logical expressions via generative circuits. Next, we introduce Reward-Guided Flow Merging (RFM), a mirror-descent scheme that reduces reward-guided flow merging to a sequence of standard fine-tuning problems. Then, we provide first-of-their-kind theoretical guarantees for reward-guided and pure flow merging via RFM. Ultimately, we showcase the capabilities of the proposed method on illustrative settings providing visually interpretable insights, and apply our method to high-dimensional de-novo molecular design and low-energy conformer generation.

cs.LG↗

arXiv2026

Specialization after Generalization: Towards Understanding Test-Time Training in Foundation Models

Recent empirical studies have explored the idea of continuing to train a model at test-time for a given task, known as test-time training (TTT), and have found it to yield significant performance improvements. However, there is limited understanding of why and when TTT is effective. Earlier explanations mostly focused on the observation that TTT may help when applied to out-of-distribution adaptation or used with privileged data. However, the growing scale of foundation models with most test data being in-distribution questions these explanations. We instead posit that foundation models remain globally underparameterized, with TTT providing a mechanism for specialization after generalization, focusing capacity on concepts relevant to the test task. Specifically, under the linear representation hypothesis, we propose a model in which TTT achieves a substantially smaller in-distribution test error than global training. We empirically validate our model's key assumptions by training a sparse autoencoder on ImageNet, showing that semantically related data points are explained by only a few shared concepts. Finally, we perform scaling studies across image and language tasks that confirm the practical implications of our model, identifying the regimes where specialization is most effective.

cs.LG↗

arXiv2026

Soft Forward-Backward Representations for Zero-shot Reinforcement Learning with General Utilities

Recent advancements in zero-shot reinforcement learning (RL) have facilitated the extraction of diverse behaviors from unlabeled, offline data sources. In particular, forward-backward algorithms (FB) can retrieve a family of policies that can approximately solve any standard RL problem (with additive rewards, linear in the occupancy measure), given sufficient capacity. While retaining zero-shot properties, we tackle the greater problem class of RL with general utilities, in which the objective is an arbitrary differentiable function of the occupancy measure. This setting is strictly more expressive, capturing tasks such as distribution matching or pure exploration, which may not be reduced to additive rewards. We show that this additional complexity can be captured by a novel, maximum entropy (soft) variant of the forward-backward algorithm, which recovers a family of stochastic policies from offline data. When coupled with zero-order search over compact policy embeddings, this algorithm can sidestep iterative optimization schemes, and optimizes general utilities directly at test-time. Across both didactic and high-dimensional experiments, we demonstrate that our method retains favorable properties of FB algorithms, while also extending their range to more general RL problems.

cs.LG↗

arXiv2026

Latent Causal Diffusions for Single-Cell Perturbation Modeling

Perturbation screens hold the potential to systematically map regulatory processes at single-cell resolution, yet modeling and predicting transcriptome-wide responses to perturbations remains a major computational challenge. Existing methods often underperform simple baselines, fail to disentangle measurement noise from biological signal, and provide limited insight into the causal structure governing cellular responses. Here, we present the latent causal diffusion (LCD), a generative model that frames single-cell gene expression as a stationary diffusion process observed under measurement noise. LCD outperforms established approaches in predicting the distributional shifts of unseen perturbation combinations in single-cell RNA-sequencing screens while simultaneously learning a mechanistic dynamical system of gene regulation. To interpret these learned dynamics, we develop an approach we call causal linearization via perturbation responses (CLIPR), which yields an approximation of the direct causal effects between all genes modeled by the diffusion. CLIPR provably identifies causal effects under a linear drift assumption and recovers causal structure in both simulated systems and a genome-wide perturbation screen, where it clusters genes into coherent functional modules and resolves causal relationships that standard differential expression analysis cannot. The LCD-CLIPR framework bridges generative modeling with causal inference to predict unseen perturbation effects and map the underlying regulatory mechanisms of the transcriptome.

q-bio.MN↗

arXiv2026

Test-Time Tuned Language Models Enable End-to-end De Novo Molecular Structure Generation from MS/MS Spectra

Tandem Mass Spectrometry is a cornerstone technique for identifying unknown small molecules in fields such as metabolomics, natural product discovery and environmental analysis. However, certain aspects, such as the probabilistic fragmentation process and size of the chemical space, make structure elucidation from such spectra highly challenging, particularly when there is a shift between the deployment and training conditions. Current methods rely on database matching of previously observed spectra of known molecules and multi-step pipelines that require intermediate fingerprint prediction or expensive fragment annotations. We introduce a novel end-to-end framework based on a transformer model that directly generates molecular structures from an input tandem mass spectrum and its corresponding molecular formula, thereby eliminating the need for manual annotations and intermediate steps, while leveraging transfer learning from simulated data. To further address the challenge of out-of-distribution spectra, we introduce a test-time tuning strategy that dynamically adapts the pre-trained model to novel experimental data. Our approach achieves a Top-1 accuracy of 3.16% on the MassSpecGym benchmark and 12.88% on the NPLIB1 datasets, considerably outperforming conventional fine-tuning. Baseline approaches are also surpassed by 27% and 67% respectively. Even when the exact reference structure is not recovered, the generated candidates are chemically informative, exhibiting high structural plausibility as reflected by strong Tanimoto similarity to the ground truth. Notably, we observe a relative improvement in average Tanimoto similarity of 83% on NPLIB1 and 64% on MassSpecGym compared to state-of-the-art methods. Our framework combines simplicity with adaptability, generating accurate molecular candidates that offer valuable guidance for expert interpretation of unseen spectra.

cs.AI↗

arXiv2026

Uncertainty-Aware Robotic World Model Makes Offline Model-Based Reinforcement Learning Work on Real Robots

Reinforcement Learning (RL) has achieved impressive results in robotics, yet high-performing pipelines remain highly task-specific, with little reuse of prior data. Offline Model-based RL (MBRL) offers greater data efficiency by training policies entirely from existing datasets, but suffers from compounding errors and distribution shift in long-horizon rollouts. Although existing methods have shown success in controlled simulation benchmarks, robustly applying them to the noisy, biased, and partially observed datasets typical of real-world robotics remains challenging. We present a principled pipeline for making offline MBRL effective on physical robots. Our RWM-U extends autoregressive world models with epistemic uncertainty estimation, enabling temporally consistent multi-step rollouts with uncertainty effectively propagated over long horizons. We combine RWM-U with MOPO-PPO, which adapts uncertainty-penalized policy optimization to the stable, on-policy PPO framework for real-world control. We evaluate our approach on diverse manipulation and locomotion tasks in simulation and on real quadruped and humanoid, training policies entirely from offline datasets. The resulting policies consistently outperform model-free and uncertainty-unaware model-based baselines, and fusing real-world data in model learning further yields robust policies that surpass online model-free baselines trained solely in simulation.

cs.RO↗

arXiv2025

Stackelberg Learning from Human Feedback: Preference Optimization as a Sequential Game

We introduce Stackelberg Learning from Human Feedback (SLHF), a new framework for preference optimization. SLHF frames the alignment problem as a sequential-move game between two policies: a Leader, which commits to an action, and a Follower, which responds conditionally on the Leader's action. This approach decomposes preference optimization into a refinement problem for the Follower and an optimization problem against an adversary for the Leader. Unlike Reinforcement Learning from Human Feedback (RLHF), which assigns scalar rewards to actions, or Nash Learning from Human Feedback (NLHF), which seeks a simultaneous-move equilibrium, SLHF leverages the asymmetry of sequential play to capture richer preference structures. The sequential design of SLHF naturally enables inference-time refinement, as the Follower learns to improve the Leader's actions, and these refinements can be leveraged through iterative sampling. We compare the solution concepts of SLHF, RLHF, and NLHF, and lay out key advantages in consistency, data sensitivity, and robustness to intransitive preferences. Experiments on large language models demonstrate that SLHF achieves strong alignment across diverse preference datasets, scales from 0.5B to 8B parameters, and yields inference-time refinements that transfer across model families without further fine-tuning.

cs.LG↗

arXiv2025

Bandits with Preference Feedback: A Stackelberg Game Perspective

Bandits with preference feedback present a powerful tool for optimizing unknown target functions when only pairwise comparisons are allowed instead of direct value queries. This model allows for incorporating human feedback into online inference and optimization and has been employed in systems for fine-tuning large language models. The problem is well understood in simplified settings with linear target functions or over finite small domains that limit practical interest. Taking the next step, we consider infinite domains and nonlinear (kernelized) rewards. In this setting, selecting a pair of actions is quite challenging and requires balancing exploration and exploitation at two levels: within the pair, and along the iterations of the algorithm. We propose MAXMINLCB, which emulates this trade-off as a zero-sum Stackelberg game, and chooses action pairs that are informative and yield favorable rewards. MAXMINLCB consistently outperforms existing algorithms and satisfies an anytime-valid rate-optimal regret guarantee. This is due to our novel preference-based confidence sequences for kernelized logistic estimators.

cs.LG↗

arXiv2025

Robotic World Model: A Neural Network Simulator for Robust Policy Optimization in Robotics

Learning robust and generalizable world models is crucial for enabling efficient and scalable robotic control in real-world environments. In this work, we introduce a novel framework for learning world models that accurately capture complex, partially observable, and stochastic dynamics. The proposed method employs a dual-autoregressive mechanism and self-supervised training to achieve reliable long-horizon predictions without relying on domain-specific inductive biases, ensuring adaptability across diverse robotic tasks. We further propose a policy optimization framework that leverages world models for efficient training in imagined environments and seamless deployment in real-world systems. This work advances model-based reinforcement learning by addressing the challenges of long-horizon prediction, error accumulation, and sim-to-real transfer. By providing a scalable and robust framework, the introduced methods pave the way for adaptive and efficient robotic systems in real-world applications.

cs.RO↗

arXiv2025

PAC-Bayesian Optimal Control with Stability and Generalization Guarantees

Stochastic Nonlinear Optimal Control (SNOC) seeks to minimize a cost function that accounts for random disturbances acting on a nonlinear dynamical system. Since the expectation over all disturbances is generally intractable, a common surrogate is the empirical cost, obtained by averaging over a finite dataset of sampled noise realizations. This substitution, however, introduces the challenge of guaranteeing performance under unseen disturbances. The issue is particularly severe when the dataset is limited, as the trained controllers may overfit, leading to substantial gaps between their empirical cost and the deployment cost. In this work, we develop a PAC-Bayesian framework that establishes rigorous generalization bounds for SNOC. Building on these bounds, we propose a principled controller design method that balances empirical performance and prior knowledge. To ensure tractability, we derive computationally efficient relaxations of the bounds and employ approximate inference methods. Our framework further leverages expressive neural controller parameterizations, guaranteeing closed-loop stability. Through simulated examples, we highlight how prior knowledge can be incorporated into control design and how more reliable controllers can be synthesized for cooperative robotics.

eess.SY↗

arXiv2025

Apertus: Democratizing Open and Compliant LLMs for Global Language Environments

We present Apertus, a fully open suite of large language models (LLMs) designed to address two systemic shortcomings in today's open model ecosystem: data compliance and multilingual representation. Unlike many prior models that release weights without reproducible data pipelines or regard for content-owner rights, Apertus models are pretrained exclusively on openly available data, retroactively respecting `robots.txt` exclusions and filtering for non-permissive, toxic, and personally identifiable content. To mitigate risks of memorization, we adopt the Goldfish objective during pretraining, strongly suppressing verbatim recall of data while retaining downstream task performance. The Apertus models also expand multilingual coverage, training on 15T tokens from over 1800 languages, with ~40% of pretraining data allocated to non-English content. Released at 8B and 70B scales, Apertus approaches state-of-the-art results among fully open models on multilingual benchmarks, rivalling or surpassing open-weight counterparts. Beyond model weights, we release all scientific artifacts from our development cycle with a permissive license, including data preparation scripts, checkpoints, evaluation suites, and training code, enabling transparent audit and extension.

cs.CL↗

arXiv2025

Flow Density Control: Generative Optimization Beyond Entropy-Regularized Fine-Tuning

Adapting large-scale foundation flow and diffusion generative models to optimize task-specific objectives while preserving prior information is crucial for real-world applications such as molecular design, protein docking, and creative image generation. Existing principled fine-tuning methods aim to maximize the expected reward of generated samples, while retaining knowledge from the pre-trained model via KL-divergence regularization. In this work, we tackle the significantly more general problem of optimizing general utilities beyond average rewards, including risk-averse and novelty-seeking reward maximization, diversity measures for exploration, and experiment design objectives among others. Likewise, we consider more general ways to preserve prior information beyond KL-divergence, such as optimal transport distances and Renyi divergences. To this end, we introduce Flow Density Control (FDC), a simple algorithm that reduces this complex problem to a specific sequence of simpler fine-tuning tasks, each solvable via scalable established methods. We derive convergence guarantees for the proposed scheme under realistic assumptions by leveraging recent understanding of mirror flows. Finally, we validate our method on illustrative settings, text-to-image, and molecular design tasks, showing that it can steer pre-trained generative models to optimize objectives and solve practically relevant tasks beyond the reach of current fine-tuning schemes.

cs.LG↗

arXiv2025

SOMBRL: Scalable and Optimistic Model-Based RL

We address the challenge of efficient exploration in model-based reinforcement learning (MBRL), where the system dynamics are unknown and the RL agent must learn directly from online interactions. We propose Scalable and Optimistic MBRL (SOMBRL), an approach based on the principle of optimism in the face of uncertainty. SOMBRL learns an uncertainty-aware dynamics model and greedily maximizes a weighted sum of the extrinsic reward and the agent's epistemic uncertainty. SOMBRL is compatible with any policy optimizers or planners, and under common regularity assumptions on the system, we show that SOMBRL has sublinear regret for nonlinear dynamics in the (i) finite-horizon, (ii) discounted infinite-horizon, and (iii) non-episodic settings. Additionally, SOMBRL offers a flexible and scalable solution for principled exploration. We evaluate SOMBRL on state-based and visual-control environments, where it displays strong performance across all tasks and baselines. We also evaluate SOMBRL on a dynamic RC car hardware and show SOMBRL outperforms the state-of-the-art, illustrating the benefits of principled exploration for MBRL.

cs.LG↗

arXiv2025

Learning Soft Robotic Dynamics with Active Exploration

Soft robots offer unmatched adaptability and safety in unstructured environments, yet their compliant, high-dimensional, and nonlinear dynamics make modeling for control notoriously difficult. Existing data-driven approaches often fail to generalize, constrained by narrowly focused task demonstrations or inefficient random exploration. We introduce SoftAE, an uncertainty-aware active exploration framework that autonomously learns task-agnostic and generalizable dynamics models of soft robotic systems. SoftAE employs probabilistic ensemble models to estimate epistemic uncertainty and actively guides exploration toward underrepresented regions of the state-action space, achieving efficient coverage of diverse behaviors without task-specific supervision. We evaluate SoftAE on three simulated soft robotic platforms -- a continuum arm, an articulated fish in fluid, and a musculoskeletal leg with hybrid actuation -- and on a pneumatically actuated continuum soft arm in the real world. Compared with random exploration and task-specific model-based reinforcement learning, SoftAE produces more accurate dynamics models, enables superior zero-shot control on unseen tasks, and maintains robustness under sensing noise, actuation delays, and nonlinear material effects. These results demonstrate that uncertainty-driven active exploration can yield scalable, reusable dynamics models across diverse soft robotic morphologies, representing a step toward more autonomous, adaptable, and data-efficient control in compliant robots.

cs.RO↗

arXiv2025

SHAP values via sparse Fourier representation

SHAP (SHapley Additive exPlanations) values are a widely used method for local feature attribution in interpretable and explainable AI. We propose an efficient two-stage algorithm for computing SHAP values in both black-box setting and tree-based models. Motivated by spectral bias in real-world predictors, we first approximate models using compact Fourier representations, exactly for trees and approximately for black-box models. In the second stage, we introduce a closed-form formula for {\em exactly} computing SHAP values using the Fourier representation, that ``linearizes'' the computation into a simple summation and is amenable to parallelization. As the Fourier approximation is computed only once, our method enables amortized SHAP value computation, achieving significant speedups over existing methods and a tunable trade-off between efficiency and precision.

cs.LG↗

arXiv2025

SPiDR: A Simple Approach for Zero-Shot Safety in Sim-to-Real Transfer

Deploying reinforcement learning (RL) safely in the real world is challenging, as policies trained in simulators must face the inevitable sim-to-real gap. Robust safe RL techniques are provably safe, however difficult to scale, while domain randomization is more practical yet prone to unsafe behaviors. We address this gap by proposing SPiDR, short for Sim-to-real via Pessimistic Domain Randomization -- a scalable algorithm with provable guarantees for safe sim-to-real transfer. SPiDR uses domain randomization to incorporate the uncertainty about the sim-to-real gap into the safety constraints, making it versatile and highly compatible with existing training pipelines. Through extensive experiments on sim-to-sim benchmarks and two distinct real-world robotic platforms, we demonstrate that SPiDR effectively ensures safety despite the sim-to-real gap while maintaining strong performance.

cs.RO↗