An object-aware diffusion model for generating chemical reactions
☆146May 29, 2024Updated 2 years ago
Alternatives and similar repositories for OAReactDiff
Users that are interested in OAReactDiff are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Diffusion model for transition state prediction☆48Nov 30, 2023Updated 2 years ago
- ☆18Jul 29, 2024Updated 2 years ago
- Flow Matching for Electron Redistribution☆151May 29, 2026Updated 2 months ago
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆19Oct 17, 2024Updated last year
- Automated Complex Generator☆15Dec 16, 2024Updated last year
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- This is the repository corresponding to the TS-tools project.☆27Mar 3, 2026Updated 5 months ago
- ☆55Jul 13, 2022Updated 4 years ago
- Official implementation of All Atom Diffusion Transformers (ICML 2025)☆313Apr 13, 2026Updated 3 months ago
- React-OT is a generative transition state search model developed by DeepPrinciple, which uses Optimal Transport (OT) methods to generate …☆48Aug 25, 2025Updated 11 months ago
- ☆62Dec 8, 2024Updated last year
- Right into the Saddle: Stereochemistry-Aware Generation of Molecular Transition States☆25Apr 7, 2026Updated 4 months ago
- Tutorial to learn basic features of atomate2☆15Sep 17, 2024Updated last year
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆48Updated this week
- code for single-ended and double-ended molecular GSM☆68Jun 30, 2026Updated last month
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆14Feb 13, 2024Updated 2 years ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆46Apr 28, 2026Updated 3 months ago
- ☆10Jul 30, 2024Updated 2 years 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…☆27Nov 6, 2025Updated 9 months ago
- Geometric Latent Diffusion Models for 3D Molecule Generation☆274Jun 9, 2023Updated 3 years ago
- Computational Chemistry☆28Jul 11, 2025Updated last year
- Code for the paper Context-Guided Diffusion for Out-of-Distribution Molecular and Protein Design☆41Feb 21, 2026Updated 5 months ago
- Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).☆417May 17, 2023Updated 3 years ago
- Uncover meaningful structures of latent spaces learned by generative models with flows!☆47May 10, 2024Updated 2 years ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- Automated reaction discovery and dataset generation with the growing string method☆23Feb 6, 2020Updated 6 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆50Jul 14, 2026Updated 3 weeks ago
- ☆46Dec 8, 2024Updated last year
- Savoie Group's Yet Another Reaction Program for high-thoughput chemical reaction characterization☆34Updated this week
- ☆259May 17, 2024Updated 2 years ago
- NequIP is a code for building E(3)-equivariant interatomic potentials☆952Updated this week
- A Python software package for saddle point optimization and minimization of atomic systems.☆170Jul 13, 2026Updated 3 weeks ago
- Automated reaction pathway search for gas-phase molecules☆62Jul 2, 2026Updated last month
- Active Learning for Machine Learning Potentials☆70Jun 20, 2026Updated last month
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Training neural network potentials☆480Jul 13, 2026Updated 3 weeks ago
- ☆12Oct 9, 2024Updated last year
- Computing representations for atomistic machine learning☆82Jul 22, 2026Updated 2 weeks ago
- [NeurIPS 2023] The implementation for the paper "Crystal Structure Prediction by Joint Equivariant Diffusion"☆175Apr 14, 2025Updated last year
- A new python package to visualize molecules in dots hover☆13Feb 15, 2024Updated 2 years ago
- ☆65Oct 9, 2025Updated 10 months ago
- ☆572Jul 10, 2022Updated 4 years ago