chenruduan / OAReactDiffLinks
An object-aware diffusion model for generating chemical reactions
☆143Updated last year
Alternatives and similar repositories for OAReactDiff
Users that are interested in OAReactDiff are comparing it to the libraries listed below
Sorting:
- ☆158Updated last year
- A unified framework for machine learning collective variables for enhanced sampling simulations☆134Updated last week
- Diffusion model for transition state prediction☆46Updated 2 years ago
- ☆20Updated 8 months ago
- G-SchNet extension for SchNetPack☆64Updated 2 months ago
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆197Updated last week
- [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"☆60Updated 2 months ago
- Example scripts using the CSD Python API☆86Updated last month
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆62Updated last year
- byteff source code☆78Updated 11 months ago
- Implementation of "TransPolymer: a Transformer-based language model for polymer property predictions" in PyTorch☆84Updated 2 years ago
- A repository for implementing graph network models based on atomic structures.☆103Updated last year
- [ICLR 2025] GotenNet: Rethinking Efficient 3D Equivariant Graph Neural Networks☆60Updated 3 months ago
- [TMLR 2023] Training and simulating MD with ML force fields☆115Updated last year
- The official repository of Uni-pKa☆92Updated 10 months ago
- A collection of QM data for training potential functions☆189Updated 11 months ago
- [NeurIPS 2023] The implementation for the paper "Crystal Structure Prediction by Joint Equivariant Diffusion"☆143Updated 9 months ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆20Updated last year
- A collection of Neural Network Models for chemistry☆179Updated last month
- MACE-OFF23 models☆59Updated last year
- Auto3D generates low-energy conformers from SMILES/SDF☆187Updated 2 weeks ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆78Updated 8 months ago
- AI for crystal materials☆109Updated this week
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆68Updated 3 years ago
- Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)☆45Updated 5 years ago
- A python implementation of the string method with swarms of trajectories using GROMACS☆18Updated 3 years ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆49Updated 2 years ago
- Equivariant Diffusion for Crystal Structure Prediction (ICML 2024)☆27Updated last year
- AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations☆63Updated last month
- Atoms In Molecules Neural Network Potential☆107Updated 6 years ago