React-OT is a generative transition state search model developed by DeepPrinciple, which uses Optimal Transport (OT) methods to generate deterministic transition state structures from reactants and products.
☆50Aug 19, 2026Updated last month
Alternatives and similar repositories for react-ot
Users that are interested in react-ot are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Source codes for paper "Harnessing Machine Learning to Enhance Transition State Search with Interatomic Potentials and Generative Models"☆19Oct 23, 2025Updated 10 months ago
- ☆18Dec 3, 2025Updated 9 months ago
- Machine‑Learning / Molecular‑Mechanics (ML/MM) hybrid calculator and CLI toolset for Mechanistic Investigation of Enzymatic Reactions.☆23Updated this week
- ☆18Jul 29, 2024Updated 2 years ago
- Machine learning force field method on transition state searching in Catalyst☆15Sep 5, 2025Updated last year
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Generic Machine Learning Potential for Accelerating Transition State Search in Organic Synthesis.☆17Mar 29, 2026Updated 5 months ago
- A Python implementation of the direct MaxFlux method for transition state search☆45Aug 16, 2026Updated last month
- A SQLModel-based repository dedicated to helping users access the PostgreSQL-based qm9star database more easily in a Python environment.☆14Jun 27, 2025Updated last year
- Flow Matching for Electron Redistribution☆153May 29, 2026Updated 3 months ago
- Right into the Saddle: Stereochemistry-Aware Generation of Molecular Transition States☆25Aug 9, 2026Updated last month
- Diffusion model for transition state prediction☆48Nov 30, 2023Updated 2 years ago
- An object-aware diffusion model for generating chemical reactions☆147May 29, 2024Updated 2 years ago
- ☆11May 25, 2026Updated 3 months ago
- MOPAC wrapper providing the PM6-ML correction☆25Mar 23, 2026Updated 5 months ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Simulating protein interactions with organometallic ligands using Universal Model of Atoms (UMA)☆15Apr 13, 2026Updated 5 months ago
- python code for Multi-Coordinate Driving (MCD) method☆16Jul 16, 2024Updated 2 years ago
- ☆73Jul 9, 2026Updated 2 months ago
- ☆54Mar 24, 2025Updated last year
- [ICML 2025] Official implementation of Reaction Graph: Towards Reaction-Level Modeling for Chemical Reactions with 3D Structures☆16Sep 4, 2025Updated last year
- [ICLR'26] Towards All-Atom Foundation Models for Biomolecular Binding Affinity Prediction☆23Jul 9, 2026Updated 2 months ago
- Next generation machine learning force field on enzymatic catalysis☆18Sep 8, 2026Updated last week
- AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations☆113Updated this week
- Application for detecting functional groups of a molecules.☆17Jul 17, 2023Updated 3 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- HIP: Hessians with Interatomic Potentials☆42Sep 8, 2026Updated last week
- High-performance operations for neural network potentials☆102Jun 9, 2026Updated 3 months ago
- GPT (Generative Pre-trained Transformer) for de novo molecular design by enforcing specified targets☆21Aug 20, 2025Updated last year
- This is the repository corresponding to the TS-tools project.☆27Mar 3, 2026Updated 6 months ago
- Optimize classical force field parameters against reference data☆12Sep 1, 2026Updated 2 weeks ago
- An engine for electrostatic ML embedding for multiscale modelling.☆30Sep 11, 2026Updated last week
- Uncover meaningful structures of latent spaces learned by generative models with flows!☆47May 10, 2024Updated 2 years ago
- End-to-end Reaction-Path Modeling from PDB Structures Using Machine-Learning Interatomic Potentials☆30Updated this week
- ☆23Dec 4, 2024Updated last year
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Machine-learning force-field (MLFF)–native molecular modeling platform☆75Aug 10, 2026Updated last month
- Precise reaction atom-to-atom mapping with LocalMapper☆52Jan 27, 2026Updated 7 months ago
- ColabReaction☆21Dec 31, 2025Updated 8 months ago
- Snakemake implementation of protein structure alignment software DaliLite v5☆16Mar 12, 2025Updated last year
- A repo for transferable sampling of molecular systems☆50Sep 4, 2026Updated 2 weeks ago
- ☆20Apr 15, 2026Updated 5 months ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆180Sep 2, 2026Updated 2 weeks ago