Rigid Body Flows for Sampling Molecular Crystal Structures

Rigid Body Flows for Sampling Molecular Crystal Structures

26 January 2023

Michele Invernizzi

Frank Noé

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

18 / 18 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 43 0 0 16 Apr 2025
Force-Guided Bridge Matching for Full-Atom Time-Coarsened Dynamics of Peptides Ziyang Yu Wenbing Huang Yang Liu OOD AI4CE 19 1 0 27 Aug 2024
Transferable Boltzmann Generators Leon Klein Frank Noé 24 11 0 20 Jun 2024
Efficient mapping of phase diagrams with conditional Boltzmann Generators Maximilian Schebek Michele Invernizzi Frank Noé Jutta Rogal 22 0 0 18 Jun 2024
Multi-Type Point Cloud Autoencoder: A Complete Equivariant Embedding for Molecule Conformation and Pose Michael Kilgour Mark Tuckerman J. Rogal 21 0 0 22 May 2024
Space Group Informed Transformer for Crystalline Materials Generation Zhendong Cao Xiaoshan Luo Jianwei Lv Lei Wang AI4CE 21 16 0 23 Mar 2024
Iterated Denoising Energy Matching for Sampling from Boltzmann Densities Tara Akhound-Sadegh Jarrid Rector-Brooks A. Bose Sarthak Mittal Pablo Lemos ... Siamak Ravanbakhsh Gauthier Gidel Yoshua Bengio Nikolay Malkin Alexander Tong DiffM 27 41 0 09 Feb 2024
Topological Obstructions and How to Avoid Them Babak Esmaeili Robin G. Walters Heiko Zimmermann Jan Willem van de Meent AI4CE 11 2 0 12 Dec 2023
Generative Marginalization Models Sulin Liu Peter J. Ramadge Ryan P. Adams 15 1 0 19 Oct 2023
SE(3) Equivariant Augmented Coupling Flows Laurence I. Midgley Vincent Stimper Javier Antorán Emile Mathieu Bernhard Schölkopf José Miguel Hernández-Lobato 23 22 0 20 Aug 2023
Equivariant flow matching Leon Klein Andreas Krämer Frank Noé 11 58 0 26 Jun 2023
Clifford Group Equivariant Neural Networks David Ruhe Johannes Brandstetter Patrick Forré 11 34 0 18 May 2023
Accurate Free Energy Estimations of Molecular Systems Via Flow-based Targeted Free Energy Perturbation Soo-Jung Lee Amr H. Mahmoud M. Lill 13 0 0 23 Feb 2023
Timewarp: Transferable Acceleration of Molecular Dynamics by Learning Time-Coarsened Dynamics Leon Klein Andrew Y. K. Foong T. E. Fjelde Bruno Mlodozeniec Marc Brockschmidt Sebastian Nowozin Frank Noé Ryota Tomioka AI4CE 16 41 0 02 Feb 2023
Matching Normalizing Flows and Probability Paths on Manifolds Heli Ben-Hamu Samuel N. Cohen Joey Bose Brandon Amos Aditya Grover Maximilian Nickel Ricky T. Q. Chen Y. Lipman 50 39 0 11 Jul 2022
E(3)-Equivariant Graph Neural Networks for Data-Efficient and Accurate Interatomic Potentials Simon L. Batzner Albert Musaelian Lixin Sun Mario Geiger J. Mailoa M. Kornbluth N. Molinari Tess E. Smidt Boris Kozinsky 183 1,218 0 08 Jan 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 101 95 0 10 Dec 2020
Input Convex Neural Networks Brandon Amos Lei Xu J. Zico Kolter 163 596 0 22 Sep 2016