Rigid Body Flows for Sampling Molecular Crystal Structures

26 January 2023

Frank Noé

Papers citing "Rigid Body Flows for Sampling Molecular Crystal Structures"

24 / 24 papers shown

Title
Adjoint Sampling: Highly Scalable Diffusion Samplers via Adjoint Matching Aaron J. Havens Benjamin Kurt Miller Bing Yan Carles Domingo-Enrich Anuroop Sriram ... Brandon Amos Brian Karrer Xiang Fu Guan-Horng Liu Ricky T. Q. Chen DiffM 98 2 0 16 Apr 2025
Multi-Type Point Cloud Autoencoder: A Complete Equivariant Embedding for Molecule Conformation and Pose Michael Kilgour Mark Tuckerman Jutta Rogal 58 0 0 22 May 2024
Aspects of scaling and scalability for flow-based sampling of lattice QCD Ryan Abbott M. S. Albergo Aleksandar Botev D. Boyda Kyle Cranmer ... Ali Razavi Danilo Jimenez Rezende F. Romero-López P. Shanahan Julian M. Urban 63 33 0 14 Nov 2022
Flow Annealed Importance Sampling Bootstrap Laurence Illing Midgley Vincent Stimper G. Simm Bernhard Schölkopf José Miguel Hernández-Lobato 78 90 0 03 Aug 2022
MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fields Ilyes Batatia D. P. Kovács G. Simm Christoph Ortner Gábor Csányi 66 470 0 15 Jun 2022
Smooth Normalizing Flows Jonas Köhler Andreas Krämer Frank Noé 62 54 0 01 Oct 2021
Equivariant Manifold Flows Isay Katsman Aaron Lou Derek Lim Qingxuan Jiang Ser-Nam Lim Christopher De Sa AI4CE 40 25 0 19 Jul 2021
Riemannian Convex Potential Maps Samuel N. Cohen Brandon Amos Y. Lipman 51 22 0 18 Jun 2021
Learning Neural Generative Dynamics for Molecular Conformation Generation Minkai Xu Shitong Luo Yoshua Bengio Jian-wei Peng Jian Tang AI4CE 68 118 0 20 Feb 2021
Convex Potential Flows: Universal Probability Distributions with Optimal Transport and Convex Optimization Chin-Wei Huang Ricky T. Q. Chen Christos Tsirigotis Aaron Courville OT 152 98 0 10 Dec 2020
SurVAE Flows: Surjections to Bridge the Gap between VAEs and Flows Didrik Nielsen P. Jaini Emiel Hoogeboom Ole Winther Max Welling TPM BDL DRL 48 92 0 06 Jul 2020
Riemannian Continuous Normalizing Flows Emile Mathieu Maximilian Nickel AI4CE 67 124 0 18 Jun 2020
Neural Manifold Ordinary Differential Equations Aaron Lou Derek Lim Isay Katsman Leo Huang Qingxuan Jiang Ser-Nam Lim Christopher De Sa BDL AI4CE 60 81 0 18 Jun 2020
VFlow: More Expressive Generative Flows with Variational Data Augmentation Jianfei Chen Cheng Lu Biqi Chenli Jun Zhu Tian Tian DRL 49 63 0 22 Feb 2020
Augmented Normalizing Flows: Bridging the Gap Between Generative Flows and Latent Variable Models Chin-Wei Huang Laurent Dinh Aaron Courville DRL 64 89 0 17 Feb 2020
Stochastic Normalizing Flows Hao Wu Jonas Köhler Frank Noé 105 184 0 16 Feb 2020
Targeted free energy estimation via learned mappings Peter Wirnsberger A. J. Ballard George Papamakarios Stuart Abercrombie S. Racanière Alexander Pritzel Danilo Jimenez Rezende Charles Blundell 48 89 0 12 Feb 2020
Normalizing Flows on Tori and Spheres Danilo Jimenez Rezende George Papamakarios S. Racanière M. S. Albergo G. Kanwar P. Shanahan Kyle Cranmer TPM 71 154 0 06 Feb 2020
Normalizing Flows for Probabilistic Modeling and Inference George Papamakarios Eric T. Nalisnick Danilo Jimenez Rezende S. Mohamed Balaji Lakshminarayanan TPM AI4CE 167 1,684 0 05 Dec 2019
Neural Importance Sampling Thomas Müller Brian McWilliams Fabrice Rousselle Markus Gross Jan Novák 47 362 0 11 Aug 2018
Neural Ordinary Differential Equations T. Chen Yulia Rubanova J. Bettencourt David Duvenaud AI4CE 310 5,076 0 19 Jun 2018
Neural Network Renormalization Group Shuo-Hui Li Lei Wang BDL DRL 57 125 0 08 Feb 2018
Input Convex Neural Networks Brandon Amos Lei Xu J. Zico Kolter 267 619 0 22 Sep 2016
Faster Eigenvector Computation via Shift-and-Invert Preconditioning Dan Garber Laurent Dinh Chi Jin Jascha Narain Sohl-Dickstein Samy Bengio Praneeth Netrapalli Aaron Sidford 227 3,689 0 26 May 2016