noegroup / bgmol
Molecular mechanics systems and simulation data
☆15Updated 7 months ago
Alternatives and similar repositories for bgmol:
Users that are interested in bgmol are comparing it to the libraries listed below
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆42Updated 2 years ago
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆19Updated 2 years ago
- Implementation of Differentiable Molecular Simulations with torchMD.☆14Updated last year
- ☆10Updated 6 years ago
- Geometric super-resolution for molecular geometries☆39Updated 2 years ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆34Updated 2 years ago
- Deep Supervised Graph Partitioning Model☆14Updated 3 years ago
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆43Updated last year
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆31Updated 10 months ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆28Updated 2 years ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆38Updated 5 months ago
- A light-weight PyTorch extension for equivariant deep learning☆15Updated 5 months ago
- Get access to our MD data files.☆27Updated last year
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆25Updated last year
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆19Updated 7 months ago
- ☆18Updated last year
- Training Neural Network potentials through customizable routines in JAX.☆22Updated last week
- Implementation of the Euclidean fast attention (EFA) algorithm☆32Updated last month
- Introductory tutorial on TPS, committor analysis, and (MS)TIS with OpenPathSampling☆14Updated last year
- Data and scripts for comprehensive benchmark of conformer relative energies☆23Updated 4 years ago
- https://arxiv.org/abs/2102.11439☆20Updated 3 years ago
- Unified Free Energy Dynamics (UFED) simulations with OpenMM☆26Updated 10 months ago
- Zero Shot Molecular Generation via Similarity Kernels☆17Updated last month
- 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…☆51Updated 8 months 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
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆18Updated 2 years ago
- Flow-matching for coarse graining of miniproteins.☆16Updated 2 years ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆16Updated last month
- ☆21Updated 5 years ago
- A repo to finetune NNIPs by training on observables☆13Updated 9 months ago