GTML-LAB / EquitorchLinks
☆20Updated last month
Alternatives and similar repositories for Equitorch
Users that are interested in Equitorch are comparing it to the libraries listed below
Sorting:
- An object-aware diffusion model for generating chemical reactions☆132Updated last year
- [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"☆43Updated last month
- ☆144Updated 10 months ago
- Equivariant Diffusion for Crystal Structure Prediction (ICML 2024)☆22Updated 10 months ago
- [NeurIPS 2023] The implementation for the paper "Crystal Structure Prediction by Joint Equivariant Diffusion"☆122Updated 3 months ago
- Example scripts using the CSD Python API☆74Updated 3 weeks ago
- Polymer property prediction with GNNs and deep set learning.☆21Updated 2 years ago
- A unified framework for machine learning collective variables for enhanced sampling simulations☆114Updated this week
- ☆48Updated last year
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆105Updated 2 weeks ago
- ☆18Updated 11 months ago
- A collection of QM data for training potential functions☆176Updated 5 months ago
- EDM: E(3) Equivariant Diffusion Model for Molecule Generation in 3D☆25Updated 2 years ago
- MACE-OFF23 models☆40Updated 5 months ago
- A collection of Nerual Network Models for chemistry☆149Updated last week
- ☆19Updated 9 months ago
- [ICLR 2025] GotenNet: Rethinking Efficient 3D Equivariant Graph Neural Networks☆39Updated last month
- G-SchNet extension for SchNetPack☆59Updated 8 months ago
- This is a simple but efficient implementation of PaiNN-model for constructing machine learning interatomic potentials☆20Updated 2 years ago
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆23Updated 9 months ago
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆64Updated 3 years ago
- Auto3D generates low-energy conformers from SMILES/SDF☆173Updated last month
- byteff source code☆68Updated 4 months ago
- Implementations of different GNNs from scratch for chemists☆139Updated last month
- AI-enhanced computational chemistry☆95Updated 2 weeks ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆19Updated last year
- Multi-modal conditioning diffusion model for MOFs generation☆32Updated 5 months ago
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆59Updated 8 months ago
- EquiTorch: A Modularized Package for Flexibly Constructing Equivariant GNNs Building upon Pytorch-Geometric☆12Updated 8 months ago
- Enabling late-stage drug diversification by high-throughput experimentation with geometric deep learning☆18Updated 2 years ago