Luca Scimeca

Emmanuel Bengio

Prudencio Tossou

Alex Hernandez-Garcia

Generating stable molecular conformations is crucial in several drug discovery applications, such as estimating the binding affinity of a mo… (see more)lecule to a target. Recently, generative machine learning methods have emerged as a promising, more efficient method than molecular dynamics for sampling of conformations from the Boltzmann distribution. In this paper, we introduce Torsional-GFN, a conditional GFlowNet specifically designed to sample conformations of molecules proportionally to their Boltzmann distribution, using only a reward function as training signal. Conditioned on a molecular graph and its local structure (bond lengths and angles), Torsional-GFN samples rotations of its torsion angles. Our results demonstrate that Torsional-GFN is able to sample conformations approximately proportional to the Boltzmann distribution for multiple molecules with a single model, and allows for zero-shot generalization to unseen bond lengths and angles coming from the MD simulations for such molecules. Our work presents a promising avenue for scaling the proposed approach to larger molecular systems, achieving zero-shot generalization to unseen molecules, and including the generation of the local structure into the GFlowNet model.

2025-07-15

ArXiv (preprint)

Torsional-GFN: a conditional conformation generator for small molecules

Alexandra Volokhova

Lena Nehale Ezzine

Piotr Gaiński

Emmanuel Bengio

Prudencio Tossou

Alex Hernandez-Garcia

2025-06-11

ICML.cc/2025/Workshop/GenBio (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)

Mitigating Shortcut Learning with Diffusion Counterfactuals and Diverse Ensembles

Alexander Rubinstein

Damien Teney

Seong Joon Oh

Armand Mihai Nicolicioiu

Spurious correlations in the data, where multiple cues are predictive of the target labels, often lead to a phenomenon known as shortcut lea… (see more)rning, where a model relies on erroneous, easy-to-learn cues while ignoring reliable ones. In this work, we propose

2025-03-06

ICLR.cc/2025/Workshop/SCSL (published)

Shaping Inductive Bias in Diffusion Models through Frequency-Based Noise Control

Thomas Jiralerspong

Berton Earnshaw

Jason Hartford

Diffusion Probabilistic Models (DPMs) are powerful generative models that have achieved unparalleled success in a number of generative tasks… (see more). In this work, we aim to build inductive biases into the training and sampling of diffusion models to better accommodate the target distribution of the data to model. For topologically structured data, we devise a frequency-based noising operator to purposefully manipulate, and set, these inductive biases. We first show that appropriate manipulations of the noising forward process can lead DPMs to focus on particular aspects of the distribution to learn. We show that different datasets necessitate different inductive biases, and that appropriate frequency-based noise control induces increased generative performance compared to standard diffusion. Finally, we demonstrate the possibility of ignoring information at particular frequencies while learning. We show this in an image corruption and recovery task, where we train a DPM to recover the original target distribution after severe noise corruption.

2025-03-06

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

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

Laurence Perreault-Levasseur

Siddarth Venkatraman

Moksh J. Jain

Minsu Kim

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)

Shaping Inductive Bias in Diffusion Models through Frequency-Based Noise Control

Thomas Jiralerspong

Berton Earnshaw

Jason Hartford

Diffusion Probabilistic Models (DPMs) are powerful generative models that have achieved unparalleled success in a number of generative tasks… (see more). In this work, we aim to build inductive biases into the training and sampling of diffusion models to better accommodate the target distribution of the data to model. For topologically structured data, we devise a frequency-based noising operator to purposefully manipulate, and set, these inductive biases. We first show that appropriate manipulations of the noising forward process can lead DPMs to focus on particular aspects of the distribution to learn. We show that different datasets necessitate different inductive biases, and that appropriate frequency-based noise control induces increased generative performance compared to standard diffusion. Finally, we demonstrate the possibility of ignoring information at particular frequencies while learning. We show this in an image corruption and recovery task, where we train a DPM to recover the original target distribution after severe noise corruption.

2025-02-14

ArXiv (preprint)

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

Minsu Kim

Any well-behaved generative model over a variable …

2025-02-10

ArXiv (preprint)

Amortizing intractable inference in diffusion models for vision, language, and control

Moksh J. Jain

Minsu Kim

Diffusion models have emerged as effective distribution estimators in vision, language, and reinforcement learning, but their use as priors … (see more)in downstream tasks poses an intractable posterior inference problem. This paper studies amortized sampling of the posterior over data,

2024-09-25

NeurIPS.cc/2024/Conference (poster)

Improved off-policy training of diffusion samplers

Minsu Kim

We study the problem of training diffusion models to sample from a distribution with a given unnormalized density or energy function. We ben… (see more)chmark several diffusion-structured inference methods, including simulation-based variational approaches and off-policy methods (continuous generative flow networks). Our results shed light on the relative advantages of existing algorithms while bringing into question some claims from past work. We also propose a novel exploration strategy for off-policy methods, based on local search in the target space with the use of a replay buffer, and show that it improves the quality of samples on a variety of target distributions. Our code for the sampling methods and benchmarks studied is made public at [this link](https://github.com/GFNOrg/gfn-diffusion) as a base for future work on diffusion models for amortized inference.

2024-09-25

NeurIPS.cc/2024/Conference (poster)

Amortizing intractable inference in diffusion models for vision, language, and control

Moksh J. Jain

Minsu Kim

Diffusion models have emerged as effective distribution estimators in vision, language, and reinforcement learning, but their use as priors … (see more)in downstream tasks poses an intractable posterior inference problem. This paper studies amortized sampling of the posterior over data,

2024-05-31

ArXiv (preprint)

Amortizing intractable inference in diffusion models for vision, language, and control

Moksh J. Jain

Minsu Kim

Diffusion models have emerged as effective distribution estimators in vision, language, and reinforcement learning, but their use as priors … (see more)in downstream tasks poses an intractable posterior inference problem. This paper studies amortized sampling of the posterior over data,

2024-05-31

ArXiv (preprint)