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.
☆47Aug 25, 2025Updated 10 months ago
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 8 months ago
- ☆18Dec 3, 2025Updated 7 months ago
- Generic Machine Learning Potential for Accelerating Transition State Search in Organic Synthesis.☆16Mar 29, 2026Updated 3 months ago
- Machine‑Learning / Molecular‑Mechanics (ML/MM) hybrid calculator and CLI toolset for Mechanistic Investigation of Enzymatic Reactions.☆17Jul 9, 2026Updated last week
- ☆18Jul 29, 2024Updated last year
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Machine learning force field method on transition state searching in Catalyst☆15Sep 5, 2025Updated 10 months ago
- A Python implementation of the direct MaxFlux method for transition state search☆44Updated this week
- A SQLModel-based repository dedicated to helping users access the PostgreSQL-based qm9star database more easily in a Python environment.☆13Jun 27, 2025Updated last year
- Flow Matching for Electron Redistribution☆149May 29, 2026Updated last month
- Right into the Saddle: Stereochemistry-Aware Generation of Molecular Transition States☆24Apr 7, 2026Updated 3 months ago
- Diffusion model for transition state prediction☆48Nov 30, 2023Updated 2 years ago
- An object-aware diffusion model for generating chemical reactions☆145May 29, 2024Updated 2 years ago
- ☆11May 25, 2026Updated last month
- python code for Multi-Coordinate Driving (MCD) method☆16Jul 16, 2024Updated 2 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Simulating protein interactions with organometallic ligands using Universal Model of Atoms (UMA)☆15Apr 13, 2026Updated 3 months ago
- ☆70Jul 9, 2026Updated last week
- ☆53Mar 24, 2025Updated last year
- [ICML 2025] Official implementation of Reaction Graph: Towards Reaction-Level Modeling for Chemical Reactions with 3D Structures☆16Sep 4, 2025Updated 10 months ago
- [ICLR'26] Towards All-Atom Foundation Models for Biomolecular Binding Affinity Prediction☆21Jul 9, 2026Updated last week
- Next generation machine learning force field on enzymatic catalysis☆17Updated this week
- AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations☆93Jul 1, 2026Updated 2 weeks ago
- Application for detecting functional groups of a molecules.☆17Jul 17, 2023Updated 3 years ago
- HIP: Hessians with Interatomic Potentials☆39Jun 23, 2026Updated 3 weeks ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- High-performance operations for neural network potentials☆102Jun 9, 2026Updated last month
- GPT (Generative Pre-trained Transformer) for de novo molecular design by enforcing specified targets☆21Aug 20, 2025Updated 11 months ago
- This is the repository corresponding to the TS-tools project.☆27Mar 3, 2026Updated 4 months ago
- Optimize classical force field parameters against reference data☆12Jul 10, 2026Updated last week
- End-to-end Reaction-Path Modeling from PDB Structures Using Machine-Learning Interatomic Potentials☆15Jul 13, 2026Updated last week
- Uncover meaningful structures of latent spaces learned by generative models with flows!☆47May 10, 2024Updated 2 years ago
- ColabReaction☆18Dec 31, 2025Updated 6 months ago
- ☆23Dec 4, 2024Updated last year
- Machine-learning force-field (MLFF)–native molecular modeling platform☆71Jun 4, 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.
- Precise reaction atom-to-atom mapping with LocalMapper☆51Jan 27, 2026Updated 5 months ago
- 『Pythonで動かしてはじめる量子化学計算』（コロナ社，2024）☆24Jun 5, 2024Updated 2 years ago
- An automated and interoperable manager for computational chemistry workflows.☆19Updated this week
- A repo for transferable sampling of molecular systems☆49Apr 27, 2026Updated 2 months ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆167Jul 13, 2026Updated last week
- Snakemake implementation of protein structure alignment software DaliLite v5☆15Mar 12, 2025Updated last year
- Official repository of ReactZyme☆45Oct 12, 2024Updated last year