An object-aware diffusion model for generating chemical reactions
☆143May 29, 2024Updated last year
Alternatives and similar repositories for OAReactDiff
Users that are interested in OAReactDiff are comparing it to the libraries listed below
Sorting:
- Diffusion model for transition state prediction☆46Nov 30, 2023Updated 2 years ago
- This is the repository corresponding to the TS-tools project.☆26Sep 5, 2025Updated 5 months ago
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Oct 17, 2024Updated last year
- ☆18Jul 29, 2024Updated last year
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆41Updated this week
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆12Feb 13, 2024Updated 2 years ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆135Jan 19, 2026Updated last month
- Automated Complex Generator☆14Dec 16, 2024Updated last year
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Updated this week
- AI-enhanced computational chemistry☆135Feb 13, 2026Updated 2 weeks ago
- ☆52Jul 13, 2022Updated 3 years ago
- A new python package to visualize molecules in dots hover☆13Feb 15, 2024Updated 2 years ago
- React-OT is a generative transition state search model developed by DeepPrinciple, which uses Optimal Transport (OT) methods to generate …☆41Aug 25, 2025Updated 6 months ago
- Computational Chemistry☆26Jul 11, 2025Updated 7 months ago
- Active Learning for Machine Learning Potentials☆66Feb 3, 2026Updated 3 weeks ago
- AutoTST: A framework to perform automated transition state theory calculations☆44Jan 9, 2026Updated last month
- Automated reaction discovery and dataset generation with the growing string method☆22Feb 6, 2020Updated 6 years ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆226Updated this week
- code for single-ended and double-ended molecular GSM☆66Feb 21, 2026Updated last week
- [NeurIPS 2023] The implementation for the paper "Crystal Structure Prediction by Joint Equivariant Diffusion"☆151Apr 14, 2025Updated 10 months ago
- Official implementation of All Atom Diffusion Transformers (ICML 2025)☆293Feb 21, 2026Updated last week
- ☆58Oct 9, 2025Updated 4 months ago
- Code for the paper Context-Guided Diffusion for Out-of-Distribution Molecular and Protein Design☆39Feb 21, 2026Updated last week
- Automated reaction pathway search for gas-phase molecules☆60Nov 8, 2025Updated 3 months ago
- NequIP is a code for building E(3)-equivariant interatomic potentials☆868Updated this week
- Object-oriented refactoring of the YARP package☆25Nov 10, 2025Updated 3 months ago
- Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geomet…☆23Nov 6, 2025Updated 3 months ago
- Training neural network potentials☆468Updated this week
- Computing representations for atomistic machine learning☆78Feb 4, 2026Updated 3 weeks ago
- ☆61Dec 8, 2024Updated last year
- Geometric Latent Diffusion Models for 3D Molecule Generation☆271Jun 9, 2023Updated 2 years ago
- ☆16Sep 30, 2024Updated last year
- MOPAC wrapper providing the PM6-ML correction☆21Jul 4, 2025Updated 7 months ago
- Tutorial to learn basic features of atomate2☆15Sep 17, 2024Updated last year
- Tree-Invent: A novel molecular generative model constrained with topological tree☆13Jul 26, 2023Updated 2 years ago
- ☆257May 17, 2024Updated last year
- Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).☆405May 17, 2023Updated 2 years ago
- Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…☆45Feb 13, 2026Updated 2 weeks ago
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆686Jan 7, 2026Updated last month