learningmatter-mit / Coarse-Graining-Auto-encoders
☆21Updated 5 years ago
Alternatives and similar repositories for Coarse-Graining-Auto-encoders:
Users that are interested in Coarse-Graining-Auto-encoders are comparing it to the libraries listed below
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆43Updated 3 years ago
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆19Updated 2 years ago
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆20Updated 9 months ago
- Message Passing Neural Networks for Molecule Property Prediction☆39Updated 2 years ago
- rule-based virtual polymer library generator☆32Updated 2 months ago
- Implementation of Differentiable Molecular Simulations with torchMD.☆14Updated last year
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- Machine learning predictions of bond dissociation energy☆58Updated 6 months ago
- Unified Free Energy Dynamics (UFED) simulations with OpenMM☆27Updated last year
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆37Updated 3 weeks ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆59Updated last year
- AIMNet-NSE model☆42Updated last year
- Implementation of "Denoise Pretraining on Non-equilibrium Molecular Conformations for Accurate and Transferable Neural Potentials" in PyT…☆13Updated last year
- Geometric super-resolution for molecular geometries☆39Updated 2 years ago
- utilities for calculating bond dissociation energies☆34Updated 2 years ago
- Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)☆42Updated 4 years ago
- The Block Copolymer Phase Behavior Database (BCDB)☆18Updated last year
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆28Updated 8 months ago
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆78Updated 2 months ago
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆52Updated 10 months ago
- Source code accompanying the 'Transfer learning with graph neural networks for improved molecular property prediction in the multi-fideli…☆26Updated 8 months ago
- Accelerated sampling framework with autoencoder-based method☆23Updated 5 years ago
- Source code and input files associated to the paper "Targeted free energy perturbation revisited: Accurate free energies from mapped refe…☆13Updated 3 years ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆40Updated last month
- A simple implementation of replica exchange MD simulations for OpenMM.☆23Updated 3 years ago
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆31Updated last year
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆36Updated 3 years ago
- Molecular Dynamics Simulation of Alanine Dipeptide and Dihedral Angle Analysis☆15Updated last year
- Repository for MD methods and analysis from submitted or published work☆17Updated last year
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆22Updated 3 months ago