akirasosa / pytorch-dimenet
☆24Updated 2 years ago
Alternatives and similar repositories for pytorch-dimenet:
Users that are interested in pytorch-dimenet are comparing it to the libraries listed below
- Codebase for Cormorant Neural Networks☆60Updated 3 years ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆47Updated last year
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆72Updated 3 years ago
- "Data-Driven Approach to Encoding and Decoding 3-D Crystal Structures", Jordan Hoffmann, Louis Maestrati, Yoshihide Sawada, Jian Tang, Je…☆35Updated 5 years ago
- ☆19Updated last year
- [TMLR 2023] Training and simulating MD with ML force fields☆112Updated 6 months ago
- Jax / Haiku implementation of DimeNet++.☆18Updated 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
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆63Updated 3 years ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆43Updated last week
- G-SchNet extension for SchNetPack☆58Updated 6 months ago
- A DGL implementation of "Directional Message Passing for Molecular Graphs" (ICLR 2020).☆21Updated last year
- Public Implementation of ChIRo from "Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations"☆53Updated 3 years ago
- Data and code for graph neural network accelerated molecular dynamics☆40Updated 3 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆39Updated 2 years ago
- Heterogeneous relational message passing networks (HermNet)☆15Updated 2 years ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆26Updated 2 years ago
- Deep learning for molecules quantum chemistry properties prediction☆41Updated 4 years ago
- Source code for "Molecular Mechanics-Driven Graph Neural Network with Multiplex Graph for Molecular Structures"☆73Updated last year
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆31Updated last year
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆46Updated last year
- G-SchNet - a generative model for 3d molecular structures☆135Updated 2 years ago
- Unsupervised learning of atomic scale dynamics from molecular dynamics.☆81Updated 3 years ago
- Evolutionary algorithm for the optimization of molecular properties☆55Updated 2 months ago
- repository and website for tutorials on 3d Euclidean equivariant neural networks☆71Updated 4 years ago
- A library for building equivariant neural networks and a zoo of implementations & examples.☆32Updated 2 years ago
- Generative model for molecular distance geometry☆39Updated 2 years ago
- Input files for Batzner, S., Musaelian, A., Sun, L., Geiger, M., Mailoa, J. P., Kornbluth, M., ... & Kozinsky, B. (2021). E(3)-equivarian…☆13Updated 3 years ago
- Keras layers for end-to-end learning with rdkit and pymatgen☆60Updated last year
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆20Updated 11 months ago