Nikolay Malkin

Robust Reinforcement Learning for Discrete Compositional Generation via General Soft Operators

Bilun Sun

A major bottleneck in scientific discovery involves narrowing a large combinatorial set of objects, such as proteins or molecules, to a smal… (see more)l set of promising candidates. While this process largely relies on expert knowledge, recent methods leverage reinforcement learning (RL) to enhance this filtering. They achieve this by estimating proxy reward functions from available datasets and using regularization to generate more diverse candidates. These reward functions are inherently uncertain, raising a particularly salient challenge for scientific discovery. In this work, we show that existing methods, often framed as sampling proportional to a reward function, are inadequate and yield suboptimal candidates, especially in large search spaces. To remedy this issue, we take a robust RL approach and introduce a unified operator that seeks robustness to the uncertainty of the proxy reward function. This general operator targets peakier sampling distributions while encompassing known soft RL operators. It also leads us to a novel algorithm that identifies higher-quality, diverse candidates in both synthetic and real-world tasks. Ultimately, our work offers a new, flexible perspective on discrete compositional generation tasks. Code: https://github.com/marcojira/tgm.

2025-06-01

arXiv (published)

Can a Bayesian Oracle Prevent Harm from an Agent?

Michael K. Cohen

Is there a way to design powerful AI systems based on machine learning methods that would satisfy probabilistic safety guarantees? With the … (see more)long-term goal of obtaining a probabilistic guarantee that would apply in every context, we consider estimating a context-dependent bound on the probability of violating a given safety specification. Such a risk evaluation would need to be performed at run-time to provide a guardrail against dangerous actions of an AI. Noting that different plausible hypotheses about the world could produce very different outcomes, and because we do not know which one is right, we derive bounds on the safety violation probability predicted under the true but unknown hypothesis. Such bounds could be used to reject potentially dangerous actions. Our main results involve searching for cautious but plausible hypotheses, obtained by a maximization that involves Bayesian posteriors over hypotheses. We consider two forms of this result, in the iid case and in the non-iid case, and conclude with open problems towards turning such theoretical results into practical AI guardrails.

2025-05-07

auai.org/UAI/2025/Conference (poster)

Outsourced diffusion sampling: Efficient posterior inference in latent spaces of generative models

Minsu Kim

Any well-behaved generative model over a variable …

2025-05-01

ICML.cc/2025/Conference (poster)

Learning Decision Trees as Amortized Structure Inference

Mohammed Mahfoud

Ghait Boukachab

Michał Koziarski

Alex Hernandez-Garcia

Stefan Bauer

Yoshua Bengio

Nikolay Malkin

2025-03-10

ArXiv (preprint)

Laurence Perreault-Levasseur

Solving Bayesian inverse problems with diffusion priors and off-policy RL

Luca Scimeca

Siddarth Venkatraman

Moksh J. Jain

Minsu Kim

Yoshua Bengio

Glen Berseth

Nikolay Malkin

This paper presents a practical application of Relative Trajectory Balance (RTB), a recently introduced off-policy reinforcement learning (R… (see more)L) objective that can asymptotically solve Bayesian inverse problems optimally. We extend the original work by using RTB to train conditional diffusion model posteriors from pretrained unconditional priors for challenging linear and non-linear inverse problems in vision, and science. We use the objective alongside techniques such as off-policy backtracking exploration to improve training. Importantly, our results show that existing training-free diffusion posterior methods struggle to perform effective posterior inference in latent space due to inherent biases.

2025-03-06

ICLR.cc/2025/Workshop/DeLTa (poster)

Learning Decision Trees as Amortized Structure Inference

Mohammed Mahfoud

Ghait Boukachab

Michał Koziarski

Alex Hernandez-Garcia

Stefan Bauer

Yoshua Bengio

Nikolay Malkin

2025-03-05

ICLR.cc/2025/Workshop/FPI (poster)

In-Context Parametric Inference: Point or Distribution Estimators?

Bayesian and frequentist inference are two fundamental paradigms in statistical estimation. Bayesian methods treat hypotheses as random vari… (see more)ables, incorporating priors and updating beliefs via Bayes' theorem, whereas frequentist methods assume fixed but unknown hypotheses, relying on estimators like maximum likelihood. While extensive research has compared these approaches, the frequentist paradigm of obtaining point estimates has become predominant in deep learning, as Bayesian inference is challenging due to the computational complexity and the approximation gap of posterior estimation methods. However, a good understanding of trade-offs between the two approaches is lacking in the regime of amortized estimators, where in-context learners are trained to estimate either point values via maximum likelihood or maximum a posteriori estimation, or full posteriors using normalizing flows, score-based diffusion samplers, or diagonal Gaussian approximations, conditioned on observations. To help resolve this, we conduct a rigorous comparative analysis spanning diverse problem settings, from linear models to shallow neural networks, with a robust evaluation framework assessing both in-distribution and out-of-distribution generalization on tractable tasks. Our experiments indicate that amortized point estimators generally outperform posterior inference, though the latter remain competitive in some low-dimensional problems, and we further discuss why this might be the case.

2025-02-17

ArXiv (preprint)

In-Context Parametric Inference: Point or Distribution Estimators?

Bayesian and frequentist inference are two fundamental paradigms in statistical estimation. Bayesian methods treat hypotheses as random vari… (see more)ables, incorporating priors and updating beliefs via Bayes' theorem, whereas frequentist methods assume fixed but unknown hypotheses, relying on estimators like maximum likelihood. While extensive research has compared these approaches, the frequentist paradigm of obtaining point estimates has become predominant in deep learning, as Bayesian inference is challenging due to the computational complexity and the approximation gap of posterior estimation methods. However, a good understanding of trade-offs between the two approaches is lacking in the regime of amortized estimators, where in-context learners are trained to estimate either point values via maximum likelihood or maximum a posteriori estimation, or full posteriors using normalizing flows, score-based diffusion samplers, or diagonal Gaussian approximations, conditioned on observations. To help resolve this, we conduct a rigorous comparative analysis spanning diverse problem settings, from linear models to shallow neural networks, with a robust evaluation framework assessing both in-distribution and out-of-distribution generalization on tractable tasks. Our experiments indicate that amortized point estimators generally outperform posterior inference, though the latter remain competitive in some low-dimensional problems, and we further discuss why this might be the case.

2025-02-17

ArXiv (preprint)