Scientific discovery in the age of artificial intelligence

H Wang, T Fu, Y Du, W Gao, K Huang, Z Liu… - Nature, 2023 - nature.com
Artificial intelligence (AI) is being increasingly integrated into scientific discovery to augment
and accelerate research, helping scientists to generate hypotheses, design experiments …

Enhanced sampling with machine learning

S Mehdi, Z Smith, L Herron, Z Zou… - Annual Review of …, 2024 - annualreviews.org
Molecular dynamics (MD) enables the study of physical systems with excellent
spatiotemporal resolution but suffers from severe timescale limitations. To address this …

Applications of flow models to the generation of correlated lattice QCD ensembles

R Abbott, A Botev, D Boyda, DC Hackett, G Kanwar… - Physical Review D, 2024 - APS
Machine-learned normalizing flows can be used in the context of lattice quantum field theory
to generate statistically correlated ensembles of lattice gauge fields at different action …

Flow-matching: Efficient coarse-graining of molecular dynamics without forces

J Kohler, Y Chen, A Kramer, C Clementi… - Journal of Chemical …, 2023 - ACS Publications
Coarse-grained (CG) molecular simulations have become a standard tool to study molecular
processes on time and length scales inaccessible to all-atom simulations. Parametrizing CG …

Diffusion generative flow samplers: Improving learning signals through partial trajectory optimization

D Zhang, RTQ Chen, CH Liu, A Courville… - arXiv preprint arXiv …, 2023 - arxiv.org
We tackle the problem of sampling from intractable high-dimensional density functions, a
fundamental task that often appears in machine learning and statistics. We extend recent …

Deep learning probability flows and entropy production rates in active matter

NM Boffi, E Vanden-Eijnden - Proceedings of the National …, 2024 - National Acad Sciences
Active matter systems, from self-propelled colloids to motile bacteria, are characterized by
the conversion of free energy into useful work at the microscopic scale. They involve physics …

Gauge-equivariant flow models for sampling in lattice field theories with pseudofermions

R Abbott, MS Albergo, D Boyda, K Cranmer… - Physical Review D, 2022 - APS
This work presents gauge-equivariant architectures for flow-based sampling in fermionic
lattice field theories using pseudofermions as stochastic estimators for the fermionic …

Rigid body flows for sampling molecular crystal structures

J Köhler, M Invernizzi, P De Haan… - … on Machine Learning, 2023 - proceedings.mlr.press
Normalizing flows (NF) are a class of powerful generative models that have gained
popularity in recent years due to their ability to model complex distributions with high …

Fast Gravitational-wave Parameter Estimation without Compromises

KWK Wong, M Isi, TDP Edwards - The Astrophysical Journal, 2023 - iopscience.iop.org
We present a lightweight, flexible, and high-performance framework for inferring the
properties of gravitational-wave events. By combining likelihood heterodyning, automatically …

Flow annealed importance sampling bootstrap

LI Midgley, V Stimper, GNC Simm, B Schölkopf… - arXiv preprint arXiv …, 2022 - arxiv.org
Normalizing flows are tractable density models that can approximate complicated target
distributions, eg Boltzmann distributions of physical systems. However, current methods for …