akirasosa / pytorch-dimenet
☆23Updated last year
Related projects ⓘ
Alternatives and complementary repositories for pytorch-dimenet
- "Data-Driven Approach to Encoding and Decoding 3-D Crystal Structures", Jordan Hoffmann, Louis Maestrati, Yoshihide Sawada, Jian Tang, Je…☆34Updated 5 years ago
- Codebase for Cormorant Neural Networks☆60Updated 2 years ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆66Updated 2 years ago
- Deep learning for molecules quantum chemistry properties prediction☆37Updated 3 years ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆41Updated last year
- This repository contains a collection of resources and papers on GNN Models on Crystal Solid State Materials☆70Updated last month
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆42Updated last year
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆17Updated 2 years ago
- ☆28Updated 2 years ago
- Implementing PaiNN in Pytorch Geometric☆12Updated 2 years ago
- G-SchNet - a generative model for 3d molecular structures☆130Updated last year
- Higher-order equivariant neural networks for charge density prediction in materials☆38Updated 3 weeks ago
- [TMLR 2023] Training and simulating MD with ML force fields☆103Updated 3 weeks ago
- ☆19Updated last year
- Source code for "Molecular Mechanics-Driven Graph Neural Network with Multiplex Graph for Molecular Structures"☆69Updated last year
- Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.☆67Updated last year
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆55Updated last year
- Jax / Haiku implementation of DimeNet++.☆18Updated 2 years ago
- Multi-modal conditioning diffusion model for MOFs generation☆14Updated last week
- Generative model for molecular distance geometry☆39Updated last year
- Official implementation of the NeurIPS 23 spotlight paper of ♾️InfGCN♾️.☆11Updated 11 months ago
- Data and code for graph neural network accelerated molecular dynamics☆36Updated 2 years ago
- G-SchNet extension for SchNetPack☆49Updated 2 weeks ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆72Updated 7 months ago
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆30Updated 8 months ago
- [NeurIPS 2023] The implementation for the paper "Crystal Structure Prediction by Joint Equivariant Diffusion"☆81Updated 4 months ago
- Public Implementation of ChIRo from "Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations"☆52Updated 3 years ago
- Unsupervised learning of atomic scale dynamics from molecular dynamics.☆78Updated 2 years ago
- [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"☆32Updated 2 months ago
- Keras layers for end-to-end learning with rdkit and pymatgen☆57Updated 8 months ago