Coarse-Graining Auto-Encoders for Molecular Dynamics

6 December 2018

Papers citing "Coarse-Graining Auto-Encoders for Molecular Dynamics"

11 / 11 papers shown

Title
Energy-Based Coarse-Graining in Molecular Dynamics: A Flow-Based Framework Without Data Maximilian Stupp P. S. Koutsourelakis 40 0 0 29 Apr 2025
Deep Signature: Characterization of Large-Scale Molecular Dynamics Tiexin Qin Mengxu Zhu Chunyang Li Terry Lyons Hong Yan Haoliang Li 28 0 0 03 Oct 2024
chemtrain: Learning Deep Potential Models via Automatic Differentiation and Statistical Physics Paul Fuchs Stephan Thaler Sebastien Röcken J. Zavadlav DiffM 68 6 0 28 Aug 2024
Predicting solvation free energies with an implicit solvent machine learning potential Sebastien Röcken A. F. Burnet J. Zavadlav AI4Cl AI4CE 66 3 0 31 May 2024
DiAMoNDBack: Diffusion-denoising Autoregressive Model for Non-Deterministic Backmapping of Cα Protein Traces Michael S. Jones Kirill Shmilovich Andrew L. Ferguson DiffM 34 12 0 23 Jul 2023
Developing Machine-Learned Potentials for Coarse-Grained Molecular Simulations: Challenges and Pitfalls E. Ricci George Giannakopoulos V. Karkaletsis D. Theodorou Niki Vergadou AI4CE 12 9 0 26 Sep 2022
Attention-wise masked graph contrastive learning for predicting molecular property Hui Liu Yibiao Huang Xuejun Liu L. Deng 12 33 0 02 May 2022
Neural Upscaling from Residue-level Protein Structure Networks to Atomistic Structure Vy T Duong Elizabeth M. Diessner Gianmarc Grazioli Rachel W. Martin C. Butts 19 5 0 25 Aug 2021
Differentiable Molecular Simulations for Control and Learning Wujie Wang Simon Axelrod Rafael Gómez-Bombarelli AI4CE 100 49 0 27 Feb 2020
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 224 1,337 0 12 Feb 2018
Time-lagged autoencoders: Deep learning of slow collective variables for molecular kinetics C. Wehmeyer Frank Noé AI4CE BDL 109 355 0 30 Oct 2017