Two for One: Diffusion Models and Force Fields for Coarse-Grained
Molecular Dynamics

Two for One: Diffusion Models and Force Fields for Coarse-Grained Molecular Dynamics

1 February 2023

Victor Garcia Satorras

Frank Noé

Rianne van den Berg

Papers citing "Two for One: Diffusion Models and Force Fields for Coarse-Grained Molecular Dynamics"

13 / 13 papers shown

Title
Structure Language Models for Protein Conformation Generation Jiarui Lu Xiaoyin Chen Stephen Zhewen Lu Chence Shi Hongyu Guo Yoshua Bengio Xiangbo Shu DiffM 44 2 0 24 Oct 2024
UniGEM: A Unified Approach to Generation and Property Prediction for Molecules Shikun Feng Yuyan Ni Yan Lu Zhi-Ming Ma Wei-Ying Ma Yanyan Lan 45 5 0 14 Oct 2024
Neural Thermodynamic Integration: Free Energies from Energy-based Diffusion Models Bálint Máté François Fleuret Tristan Bereau DiffM 46 2 0 04 Jun 2024
AdsorbDiff: Adsorbate Placement via Conditional Denoising Diffusion Adeesh Kolluru John R. Kitchin DiffM 52 4 0 07 May 2024
Fusing Neural and Physical: Augment Protein Conformation Sampling with Tractable Simulations Jiarui Lu Zuobai Zhang Bozitao Zhong Chence Shi Jian Tang AI4CE 49 1 0 16 Feb 2024
On gauge freedom, conservativity and intrinsic dimensionality estimation in diffusion models Christian Horvat J. Pfister DiffM 36 8 0 06 Feb 2024
DiAMoNDBack: Diffusion-denoising Autoregressive Model for Non-Deterministic Backmapping of Cα Protein Traces Michael S. Jones Kirill Shmilovich Andrew L. Ferguson DiffM 41 12 0 23 Jul 2023
Towards Predicting Equilibrium Distributions for Molecular Systems with Deep Learning Shuxin Zheng Jiyan He Chang-Shu Liu Yu Shi Ziheng Lu ... Peiran Jin Chi Chen Frank Noé Haiguang Liu Tie-Yan Liu AI4CE 40 41 0 08 Jun 2023
Implicit Transfer Operator Learning: Multiple Time-Resolution Surrogates for Molecular Dynamics Mathias Jacob Schreiner Ole Winther Simon Olsson OOD AI4CE 46 13 0 29 May 2023
Denoise Pretraining on Nonequilibrium Molecules for Accurate and Transferable Neural Potentials Yuyang Wang Chang Xu Zijie Li A. Farimani AAML AI4CE 34 21 0 03 Mar 2023
DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking Gabriele Corso Hannes Stärk Bowen Jing Regina Barzilay Tommi Jaakkola DiffM 142 412 0 04 Oct 2022
Crystal Diffusion Variational Autoencoder for Periodic Material Generation Tian Xie Xiang Fu O. Ganea Regina Barzilay Tommi Jaakkola DiffM BDL 212 233 0 12 Oct 2021
Coarse Graining Molecular Dynamics with Graph Neural Networks B. Husic N. Charron Dominik Lemm Jiang Wang Adria Pérez ... Yaoyi Chen Simon Olsson Gianni De Fabritiis Frank Noé C. Clementi AI4CE 45 158 0 22 Jul 2020