akirasosa / pytorch-dimenet
☆25Updated 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
- ☆18Updated last year
- Codebase for Cormorant Neural Networks☆61Updated 2 years ago
- A DGL implementation of "Directional Message Passing for Molecular Graphs" (ICLR 2020).☆21Updated last year
- Deep learning for molecules quantum chemistry properties prediction☆38Updated 3 years ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆46Updated last year
- "Data-Driven Approach to Encoding and Decoding 3-D Crystal Structures", Jordan Hoffmann, Louis Maestrati, Yoshihide Sawada, Jian Tang, Je…☆35Updated 5 years ago
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆60Updated 2 years ago
- Public Implementation of ChIRo from "Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations"☆53Updated 3 years ago
- [TMLR 2023] Training and simulating MD with ML force fields☆111Updated 5 months ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆71Updated 2 years ago
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆19Updated 2 years ago
- G-SchNet - a generative model for 3d molecular structures☆135Updated 2 years ago
- Source code for "Molecular Mechanics-Driven Graph Neural Network with Multiplex Graph for Molecular Structures"☆72Updated last year
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆40Updated last month
- G-SchNet extension for SchNetPack☆57Updated 4 months ago
- Heterogeneous relational message passing networks (HermNet)☆15Updated 2 years ago
- Jax / Haiku implementation of DimeNet++.☆18Updated 3 years ago
- Keras layers for end-to-end learning with rdkit and pymatgen☆59Updated last year
- Higher order equivariant graph neural networks for 3D point clouds☆36Updated last year
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆46Updated last year
- Unsupervised learning of atomic scale dynamics from molecular dynamics.☆81Updated 3 years ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆29Updated 3 months ago
- ☆68Updated 2 years ago
- Data and code for graph neural network accelerated molecular dynamics☆40Updated 3 years ago
- ☆28Updated 2 years ago
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆31Updated last year
- Message Passing Neural Networks for Molecule Property Prediction☆39Updated 2 years ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆59Updated last year
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆75Updated 11 months ago
- repository and website for tutorials on 3d Euclidean equivariant neural networks☆71Updated 4 years ago