GTML-LAB / EquitorchLinks
☆19Updated 3 weeks ago
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☆130Updated last year
- ☆49Updated last year
- MACE-OFF23 models☆37Updated 5 months ago
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆104Updated 2 weeks ago
- BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…☆102Updated last month
- Example scripts using the CSD Python API☆73Updated last month
- ☆142Updated 9 months ago
- [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"☆43Updated 2 weeks ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆48Updated last year
- Equivariant Diffusion for Crystal Structure Prediction (ICML 2024)☆21Updated 10 months ago
- Enabling late-stage drug diversification by high-throughput experimentation with geometric deep learning☆18Updated last year
- Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)☆43Updated 5 years ago
- AI-enhanced computational chemistry☆93Updated this week
- A unified framework for machine learning collective variables for enhanced sampling simulations☆112Updated last week
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆64Updated 3 years ago
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆57Updated 8 months ago
- Diffusion model for transition state prediction☆35Updated last year
- ☆19Updated 8 months ago
- ☆59Updated last month
- ☆18Updated 10 months ago
- [ICLR 2025] GotenNet: Rethinking Efficient 3D Equivariant Graph Neural Networks☆36Updated 3 weeks ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆18Updated last year
- byteff source code☆68Updated 4 months ago
- Implementations of different GNNs from scratch for chemists☆138Updated last month
- EquiTorch: A Modularized Package for Flexibly Constructing Equivariant GNNs Building upon Pytorch-Geometric☆12Updated 7 months ago
- This is a simple but efficient implementation of PaiNN-model for constructing machine learning interatomic potentials☆20Updated 2 years ago
- EDM: E(3) Equivariant Diffusion Model for Molecule Generation in 3D☆24Updated 2 years ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆46Updated 4 years ago
- The official repository of Uni-pKa☆62Updated 2 months ago
- A collection of Nerual Network Models for chemistry☆142Updated last week