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.
☆41Aug 25, 2025Updated 6 months ago
Alternatives and similar repositories for react-ot
Users that are interested in react-ot are comparing it to the libraries listed below
Sorting:
- Source codes for paper "Harnessing Machine Learning to Enhance Transition State Search with Interatomic Potentials and Generative Models"☆18Oct 23, 2025Updated 4 months ago
- HIP: Hessians with Interatomic Potentials☆28Mar 4, 2026Updated 2 weeks ago
- A SQLModel-based repository dedicated to helping users access the PostgreSQL-based qm9star database more easily in a Python environment.☆13Jun 27, 2025Updated 8 months ago
- ☆11Aug 13, 2025Updated 7 months ago
- ☆66Dec 10, 2025Updated 3 months ago
- Application for detecting functional groups of a molecules.☆17Jul 17, 2023Updated 2 years ago
- Optimize classical force field parameters against reference data☆10Mar 13, 2026Updated last week
- This is the repository corresponding to the TS-tools project.☆27Mar 3, 2026Updated 2 weeks ago
- ☆18Jul 29, 2024Updated last year
- Uncover meaningful structures of latent spaces learned by generative models with flows!☆44May 10, 2024Updated last year
- An object-aware diffusion model for generating chemical reactions☆143May 29, 2024Updated last year
- A new python package to visualize molecules in dots hover☆13Feb 15, 2024Updated 2 years ago
- Pseudopotential converter from upf to psp8☆11Jan 25, 2023Updated 3 years ago
- MOPAC wrapper providing the PM6-ML correction☆22Jul 4, 2025Updated 8 months ago
- ☆88Oct 9, 2025Updated 5 months ago
- ☆11Nov 3, 2019Updated 6 years ago
- ☆26Oct 31, 2022Updated 3 years ago
- For advanced physics-driven combined with neural network enhancement force field.☆17Mar 9, 2026Updated last week
- Taxonomy of Benchmarks in Graph Representation Learning☆21Dec 1, 2022Updated 3 years ago
- Automated reaction discovery and dataset generation with the growing string method☆22Feb 6, 2020Updated 6 years ago
- A Python package for data-mining the QM9 dataset☆20Mar 14, 2025Updated last year
- ☆12Oct 9, 2024Updated last year
- byteff source code☆79Feb 26, 2025Updated last year
- Compilation of code employed in the construction and analysis of the MOSAEC database.☆16Feb 6, 2025Updated last year
- [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget and [arXiv'26] Phonon fine-tuning (PFT)☆70Updated this week
- ☆60Jul 31, 2024Updated last year
- ☆21Dec 1, 2025Updated 3 months ago
- Diffusion model for transition state prediction☆46Nov 30, 2023Updated 2 years ago
- ☆48Dec 8, 2024Updated last year
- ☆53Jul 13, 2022Updated 3 years ago
- Agentic framework for computational chemistry and materials science workflows☆79Updated this week
- Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geomet…☆24Nov 6, 2025Updated 4 months ago
- De Novo Drug Design by Iterative Multi-Objective Deep Reinforcement Learning with graph-based Molecular Quality Assessment☆14Mar 20, 2023Updated 3 years ago
- Create atomistic structures with ASE, rdkit and packmol☆24Mar 9, 2026Updated last week
- A modern healthcare platform enabling secure patient data management, intelligent appointment scheduling, and medical record tracking. Bu…☆23Mar 15, 2026Updated last week
- Computational Chemistry☆26Jul 11, 2025Updated 8 months ago
- dataset augmentation for atomistic machine learning☆23Nov 21, 2025Updated 4 months ago
- This is a repository for paper "Towards Data-driven Design of Asymmetric Hydrogenation of Olefins: Database and Hierarchical Learning".☆11Sep 10, 2025Updated 6 months ago
- Graph Transformers for Large Graphs☆22Apr 26, 2024Updated last year