Yoshua Bengio

Scaling in the Service of Reasoning & Model-Based ML

April 4, 2023

Yoshua Bengio

Edward J. Hu

A collaboration between Mila and Relation Therapeutics to discover novel synergistic combinations of drugs in vitro

March 23, 2022

Paul Bertin

Jake P. Taylor-King

Yoshua Bengio

March 15, 2022

Generative Flow Networks

Yoshua Bengio

Publications

HVAC-GRACE: Transferable Building Control via Heterogeneous Graph Neural Network Policies

Anaïs Berkes

Donna Vakalis

David Rolnick

Buildings consume 40% of global energy, with HVAC systems responsible for up to half of that demand. As energy use grows, optimizing HVAC ef… (see more)ficiency is critical to meeting climate goals. While reinforcement learning (RL) offers a promising alternative to rule-based control, real-world adoption is limited by poor sample efficiency and generalisation. We introduce HVAC-GRACE, a graph-based RL framework that models buildings as heterogeneous graphs and integrates spatial message passing directly into temporal GRU gates. This enables each zone to learn control actions informed by both its own history and its structural context. Our architecture supports zero-shot transfer by learning topology-agnostic functions—but initial experiments reveal that this benefit depends on sufficient conditioned zone connectivity to maintain gradient flow. These findings highlight both the promise and the architectural requirements of scalable, transferable RL for building control

2025-06-30

ICML.cc/2025/Workshop/CO-BUILD (poster)

Efficient Regression-Based Training of Normalizing Flows for Boltzmann Generators

Oscar Davis

Michael Bronstein

Avishek Joey Bose

Simulation-free training frameworks have been at the forefront of the generative modelling revolution in continuous spaces, leading to large… (see more)-scale diffusion and flow matching models. However, such modern generative models suffer from expensive inference, inhibiting their use in numerous scientific applications like Boltzmann Generators (BGs) for molecular conformations that require fast likelihood evaluation. In this paper, we revisit classical normalizing flows in the context of BGs that offer efficient sampling and likelihoods, but whose training via maximum likelihood is often unstable and computationally challenging. We propose Regression Training of Normalizing Flows (RegFlow), a novel and scalable regression-based training objective that bypasses the numerical instability and computational challenge of conventional maximum likelihood training in favour of a simple

2025-06-10

ICML.cc/2025/Workshop/GenBio (spotlight)

Fast Monte Carlo Tree Diffusion: 100x Speedup via Parallel Sparse Planning

Jaesik Yoon

Hyeonseo Cho

Sungjin Ahn

Diffusion models have recently emerged as a powerful approach for trajectory planning. However, their inherently non-sequential nature limit… (see more)s their effectiveness in long-horizon reasoning tasks at test time. The recently proposed Monte Carlo Tree Diffusion (MCTD) offers a promising solution by combining diffusion with tree-based search, achieving state-of-the-art performance on complex planning problems. Despite its strengths, our analysis shows that MCTD incurs substantial computational overhead due to the sequential nature of tree search and the cost of iterative denoising. To address this, we propose Fast-MCTD, a more efficient variant that preserves the strengths of MCTD while significantly improving its speed and scalability. Fast-MCTD integrates two techniques: Parallel MCTD, which enables parallel rollouts via delayed tree updates and redundancy-aware selection; and Sparse MCTD, which reduces rollout length through trajectory coarsening. Experiments show that Fast-MCTD achieves up to 100x speedup over standard MCTD while maintaining or improving planning performance. Remarkably, it even outperforms Diffuser in inference speed on some tasks, despite Diffuser requiring no search and yielding weaker solutions. These results position Fast-MCTD as a practical and scalable solution for diffusion-based inference-time reasoning.

2025-06-10

ArXiv (preprint)

Torsional-GFN: a conditional conformation generator for small molecules

Lena Nehale Ezzine

Alex Hernandez-Garcia

2025-06-10

ICML.cc/2025/Workshop/GenBio (poster)

Adaptive Inference-Time Scaling via Cyclic Diffusion Search

Gyubin Lee

Truong Nhat Nguyen Bao

Jaesik Yoon

Dongwoo Lee

Minsu Kim

Sungjin Ahn

Diffusion models have demonstrated strong generative capabilities across domains ranging from image synthesis to complex reasoning tasks. Ho… (see more)wever, most inference-time scaling methods rely on fixed denoising schedules, limiting their ability to allocate computation based on instance difficulty or task-specific demands adaptively. We introduce the challenge of adaptive inference-time scaling-dynamically adjusting computational effort during inference-and propose Adaptive Bi-directional Cyclic Diffusion (ABCD), a flexible, search-based inference framework. ABCD refines outputs through bi-directional diffusion cycles while adaptively controlling exploration depth and termination. It comprises three components: Cyclic Diffusion Search, Automatic Exploration-Exploitation Balancing, and Adaptive Thinking Time. Experiments show that ABCD improves performance across diverse tasks while maintaining computational efficiency.

2025-05-19

ArXiv (preprint)

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.

2025-05-06

Conference on Uncertainty in Artificial Intelligence (poster)

proceedings.mlr.press

AI for Global Climate Cooperation: Modeling Global Climate Negotiations, Agreements, and Long-Term Cooperation in RICE-N

Tianyu Zhang

Andrew Williams

Phillip Wozny

Kai-Hendrik Cohrs

Koen Ponse

Marco Jiralerspong

Soham Phade

Sunil Srinivasa

Lu Li

Yang Zhang

Prateek Gupta

Erman Acar

Irina Rish

Stephan Zheng

Comprehensive global cooperation is essential to limit global temperature increases while continuing economic development, e.g., reducing se… (see more)vere inequality or achieving long-term economic growth. Achieving long-term cooperation on climate change mitigation with n strategic agents poses a complex game-theoretic problem. For example, agents may negotiate and reach climate agreements, but there is no central authority to enforce adherence to those agreements. Hence, it is critical to design negotiation and agreement frameworks that foster cooperation, allow all agents to meet their individual policy objectives, and incentivize long-term adherence. This is an interdisciplinary challenge that calls for collaboration between researchers in machine learning, economics, climate science, law, policy, ethics, and other fields. In particular, we argue that machine learning is a critical tool to address the complexity of this domain. To facilitate this research, here we introduce RICE-N, a multi-region integrated assessment model that simulates the global climate and economy, and which can be used to design and evaluate the strategic outcomes for different negotiation and agreement frameworks. We also describe how to use multi-agent reinforcement learning to train rational agents using RICE-N. This framework underpinsAI for Global Climate Cooperation, a working group collaboration and competition on climate negotiation and agreement design. Here, we invite the scientific community to design and evaluate their solutions using RICE-N, machine learning, economic intuition, and other domain knowledge. More information can be found on www.ai4climatecoop.org.

2025-04-30

ICML.cc/2025/Conference (poster)

proceedings.mlr.press

Latent Veracity Inference for Identifying Errors in Stepwise Reasoning

Minsu Kim

Jean-Pierre R. Falet

Oliver E. Richardson

Xiaoyin Chen

Moksh J. Jain

Sungjin Ahn

Sungsoo Ahn

Chain-of-Thought (CoT) reasoning has advanced the capabilities and transparency of language models (LMs); however, reasoning chains can cont… (see more)ain inaccurate statements that reduce performance and trustworthiness. To address this, we propose to augment each reasoning step in a CoT with a latent veracity (or correctness) variable. To efficiently explore this expanded space, we introduce Veracity Search (VS), a discrete search algorithm over veracity assignments. It performs otherwise intractable inference in the posterior distribution over latent veracity values by leveraging the LM's joint likelihood over veracity and the final answer as a proxy reward. This efficient inference-time verification method facilitates supervised fine-tuning of an Amortized Veracity Inference (AVI) machine by providing pseudo-labels for veracity. AVI generalizes VS, enabling accurate zero-shot veracity inference in novel contexts. Empirical results demonstrate that VS reliably identifies errors in logical (ProntoQA), mathematical (GSM8K), and commonsense (CommonsenseQA) reasoning benchmarks, with AVI achieving comparable zero-shot accuracy. Finally, we demonstrate the utility of latent veracity inference for providing feedback during self-correction and self-improvement.

2025-04-30

arXiv (published)

Outsourced Diffusion Sampling: Efficient Posterior Inference in Latent Spaces of Generative Models

Any well-behaved generative model over a variable …

2025-04-30

International Conference on Machine Learning (poster)

proceedings.mlr.press

Self-Evolving Curriculum for LLM Reasoning

Nicolas Gontier

Ehsan Kamalloo

2025-04-30

arXiv (published)

Structure-Aligned Protein Language Model

Can Chen

David Heurtel-Depeiges

Robert M. Vernon

Christopher J. Langmead

Quentin Fournier

2025-04-30

arXiv (published)

Meta Flow Matching: Integrating Vector Fields on the Wasserstein Manifold

Lazar Atanackovic

Xi Zhang

Brandon Amos

Mathieu Blanchette

Leo J. Lee

Alexander Tong

Kirill Neklyudov

Numerous biological and physical processes can be modeled as systems of interacting entities evolving continuously over time, e.g. the dynam… (see more)ics of communicating cells or physical particles. Learning the dynamics of such systems is essential for predicting the temporal evolution of populations across novel samples and unseen environments. Flow-based models allow for learning these dynamics at the population level - they model the evolution of the entire distribution of samples. However, current flow-based models are limited to a single initial population and a set of predefined conditions which describe different dynamics. We argue that multiple processes in natural sciences have to be represented as vector fields on the Wasserstein manifold of probability densities. That is, the change of the population at any moment in time depends on the population itself due to the interactions between samples. In particular, this is crucial for personalized medicine where the development of diseases and their respective treatment response depend on the microenvironment of cells specific to each patient. We propose Meta Flow Matching (MFM), a practical approach to integrate along these vector fields on the Wasserstein manifold by amortizing the flow model over the initial populations. Namely, we embed the population of samples using a Graph Neural Network (GNN) and use these embeddings to train a Flow Matching model. This gives MFM the ability to generalize over the initial distributions, unlike previously proposed methods. We demonstrate the ability of MFM to improve the prediction of individual treatment responses on a large-scale multi-patient single-cell drug screen dataset.

2025-04-22

International Conference on Learning Representations (Accept (Poster))