Pablo Lemos

openreview.net

Interpretable Machine Learning for Finding Intermediate-mass Black Holes

Mario Pasquato

Piero Trevisan

Abbas Askar

Gaia Carenini

Michela Mapelli

2024-04-09

The Astrophysical Journal (published)

Iterated Denoising Energy Matching for Sampling from Boltzmann Densities

Cheng-Hao Liu

Alexander Tong

Efficiently generating statistically independent samples from an unnormalized probability distribution, such as equilibrium samples of many-… (see more)body systems, is a foundational problem in science. In this paper, we propose Iterated Denoising Energy Matching (iDEM), an iterative algorithm that uses a novel stochastic score matching objective leveraging solely the energy function and its gradient -- and no data samples -- to train a diffusion-based sampler. Specifically, iDEM alternates between (I) sampling regions of high model density from a diffusion-based sampler and (II) using these samples in our stochastic matching objective to further improve the sampler. iDEM is scalable to high dimensions as the inner matching objective, is simulation-free, and requires no MCMC samples. Moreover, by leveraging the fast mode mixing behavior of diffusion, iDEM smooths out the energy landscape enabling efficient exploration and learning of an amortized sampler. We evaluate iDEM on a suite of tasks ranging from standard synthetic energy functions to invariant

2024-02-09

ArXiv (preprint)

Iterated Denoising Energy Matching for Sampling from Boltzmann Densities

Cheng-Hao Liu

Alexander Tong

Efficiently generating statistically independent samples from an unnormalized probability distribution, such as equilibrium samples of many-… (see more)body systems, is a foundational problem in science. In this paper, we propose Iterated Denoising Energy Matching (iDEM), an iterative algorithm that uses a novel stochastic score matching objective leveraging solely the energy function and its gradient -- and no data samples -- to train a diffusion-based sampler. Specifically, iDEM alternates between (I) sampling regions of high model density from a diffusion-based sampler and (II) using these samples in our stochastic matching objective to further improve the sampler. iDEM is scalable to high dimensions as the inner matching objective, is simulation-free, and requires no MCMC samples. Moreover, by leveraging the fast mode mixing behavior of diffusion, iDEM smooths out the energy landscape enabling efficient exploration and learning of an amortized sampler. We evaluate iDEM on a suite of tasks ranging from standard synthetic energy functions to invariant

2024-02-09

ArXiv (preprint)

PQMass: Probabilistic Assessment of the Quality of Generative Models using Probability Mass Estimation

Sammy N. Sharief

Nikolay Malkin

We propose a comprehensive sample-based method for assessing the quality of generative models. The proposed approach enables the estimation … (see more)of the probability that two sets of samples are drawn from the same distribution, providing a statistically rigorous method for assessing the performance of a single generative model or the comparison of multiple competing models trained on the same dataset. This comparison can be conducted by dividing the space into non-overlapping regions and comparing the number of data samples in each region. The method only requires samples from the generative model and the test data. It is capable of functioning directly on high-dimensional data, obviating the need for dimensionality reduction. Significantly, the proposed method does not depend on assumptions regarding the density of the true distribution, and it does not rely on training or fitting any auxiliary models. Instead, it focuses on approximating the integral of the density (probability mass) across various sub-regions within the data space.

2024-02-06

ArXiv (preprint)

On diffusion models for amortized inference: Benchmarking and improving stochastic control and sampling

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 https://github.com/GFNOrg/gfn-diffusion as a base for future work on diffusion models for amortized inference.

2024-01-01

NeurIPS (published)

Sequence-Augmented SE(3)-Flow Matching For Conditional Protein Generation.

Guillaume Huguet

James Vuckovic

Kilian FATRAS

Eric Laufer

Riashat Islam

Cheng-Hao Liu

Jarrid Rector-Brooks

Tara Akhound-Sadegh

Michael M. Bronstein

Alexander Tong

Joey Bose

2024-01-01

Neural Information Processing Systems (published)

dblp.uni-trier.de

Improving Gradient-guided Nested Sampling for Posterior Inference

Will Handley

We present a performant, general-purpose gradient-guided nested sampling algorithm, …

2023-12-06

ArXiv (preprint)

openreview.net

Bayesian Imaging for Radio Interferometry with Score-Based Priors

No'e Dia

M. J. Yantovski-Barth

Alexandre Adam

Micah Bowles

A. Scaife

U. Montŕeal

Ciela Institute

Flatiron Institute

2023-11-29

ArXiv (preprint)

Learning an Effective Evolution Equation for Particle-Mesh Simulations Across Cosmologies

Nicolas Payot

Carolina Cuesta-lazaro

C. Modi

2023-11-29

ArXiv (preprint)

The search for the lost attractor

Mario Pasquato

Syphax Haddad

Pierfrancesco Di Cintio

Alexandre Adam

No'e Dia

Mircea Petrache

Ugo Niccolo Di Carlo

Alessandro A. Trani

2023-11-27

ArXiv (preprint)

Towards equilibrium molecular conformation generation with GFlowNets

Alexandra Volokhova

Michał Koziarski

Alex Hernandez-Garcia

Cheng-Hao Liu

Santiago Miret

Luca Thiede

Zichao Yan

Alan Aspuru-Guzik

Yoshua Bengio

Sampling diverse, thermodynamically feasible molecular conformations plays a crucial role in predicting properties of a molecule. In this pa… (see more)per we propose to use GFlowNet for sampling conformations of small molecules from the Boltzmann distribution, as determined by the molecule's energy. The proposed approach can be used in combination with energy estimation methods of different fidelity and discovers a diverse set of low-energy conformations for highly flexible drug-like molecules. We demonstrate that GFlowNet can reproduce molecular potential energy surfaces by sampling proportionally to the Boltzmann distribution.

2023-10-27

NeurIPS.cc/2023/Workshop/AI4Mat (poster)