deepprinciple / react-otLinks
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.
☆21Updated 4 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:
- Diffusion model for transition state prediction☆35Updated last year
- An object-aware diffusion model for generating chemical reactions☆132Updated last year
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆59Updated 8 months ago
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆105Updated last week
- ☆63Updated 2 years ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆76Updated 2 months ago
- Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"☆84Updated 2 years ago
- Sample-efficient Generative Molecular Design using Memory Manipulation☆57Updated last month
- [TMLR 2023] Training and simulating MD with ML force fields☆111Updated 8 months ago
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆50Updated 2 years ago
- G-SchNet extension for SchNetPack☆59Updated 8 months ago
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆61Updated 2 years ago
- Predicting Organic Reactivity with LocalTransform☆46Updated 3 months ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆63Updated 2 years ago
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆43Updated 3 weeks ago
- Force-field-enhanced Neural Networks optimized library☆57Updated last week
- a curated list of resources for everyone interested in learning about digital chemistry☆25Updated last month
- Message Passing Neural Networks for Molecule Property Prediction☆41Updated 2 years ago
- Simple User-Friendly Reaction Format☆17Updated 8 months ago
- byteff source code☆68Updated 4 months ago
- A public repository collecting links to state of the art QA and evaluation sets for various ML and LLM applications☆98Updated last year
- ☆59Updated last year
- ☆13Updated last year
- python code for Multi-Coordinate Driving (MCD) method☆13Updated last year
- A package for all physics based/related models☆52Updated 10 months ago
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆20Updated last year
- The official repository of Uni-pKa☆63Updated 3 months ago
- AIMNet-NSE model☆43Updated last year
- A framework for training diffusion models with stable, self-consistent scores near the data distribution.☆23Updated 3 weeks ago
- Analyzing chemical databases and predicting reaction conditions with cheminformatics☆38Updated last month