Generic Machine Learning Potential for Accelerating Transition State Search in Organic Synthesis.
☆16Mar 29, 2026Updated 4 months ago
Alternatives and similar repositories for DeePEST-OS
Users that are interested in DeePEST-OS are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Right into the Saddle: Stereochemistry-Aware Generation of Molecular Transition States☆25Apr 7, 2026Updated 4 months ago
- Automated discovery of reaction Mechanisms and Kinetics☆33Jul 24, 2026Updated 2 weeks ago
- Fitting interatomic potential for molecular dynamics☆13Jul 3, 2026Updated last month
- 『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
- AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations☆101Updated this week
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆15Jan 12, 2021Updated 5 years ago
- ☆22Nov 29, 2021Updated 4 years ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆48Updated this week
- Automated Complex Generator☆15Dec 16, 2024Updated last year
- AMLP integrates dataset creation, input/output handling, and analysis for machine learning interatomic potentials. It supports Gaussian, …☆41Mar 9, 2026Updated 5 months ago
- Synthetic Accessibility via Fragment Assembly Generation☆24Jul 3, 2026Updated last month
- RetroExplainer: A chemical knowledge and deep-leaning guided molecular assembly approach for retrosynthesis prediction with quantitative …☆84Nov 22, 2023Updated 2 years ago
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆19Oct 17, 2024Updated last year
- 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
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- ☆18Jul 29, 2024Updated 2 years ago
- Versatile Molecular Editing via Multimodal and Group-optimized Generative Learning☆25May 22, 2025Updated last year
- Official Bioclaw Skills (bioskills) Library for Bioinformatics and Omics Workflows☆25Apr 13, 2026Updated 3 months ago
- Free Parametrization for Small Molecules☆66Jun 30, 2026Updated last month
- code for single-ended and double-ended molecular GSM☆68Jun 30, 2026Updated last month
- All-atom generative protein design using SE(3) flow matching☆27Feb 3, 2026Updated 6 months ago
- OMNI-P2x: A universal neural network potential for excited states☆16Mar 19, 2026Updated 4 months ago
- Repository for the tmQMg dataset files and analysis scripts.☆18Nov 6, 2025Updated 9 months ago
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆23Jul 12, 2026Updated 3 weeks ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Equivariant machine learning interatomic potentials in JAX.☆109Aug 1, 2026Updated last week
- Official repo for paper "AlphaFold-Multimer accurately captures interactions and dynamics of intrinsically disordered protein regions"☆17Dec 8, 2024Updated last year
- 🧬 Large-scale protein functional residue or fragment prediction benchmark. (ICLR 2026)☆24Apr 10, 2026Updated 4 months ago
- Machine learning force field method on transition state searching in Catalyst☆15Sep 5, 2025Updated 11 months ago
- HIP: Hessians with Interatomic Potentials☆40Jun 23, 2026Updated last month
- Repo of GAME-Net-UQ, a graph neural network with uncertainty quantification for predicting the DFT energy of adsorbed intermediates and t…☆19Mar 23, 2026Updated 4 months ago
- Repository for the tmQMg-L dataset files.☆18Feb 25, 2026Updated 5 months ago
- Using quantum chemical computation to find important reactions without requiring human intuition.☆19May 9, 2018Updated 8 years ago
- Machine learning interatomic potential for condensed-phase reactive chemistry☆22Jun 6, 2024Updated 2 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- ☆65Oct 9, 2025Updated 10 months ago
- Implementation of reaction condition prediction with Parrot☆25Nov 16, 2023Updated 2 years ago
- Fast protein backbone flexibility prediction model☆36Jan 4, 2026Updated 7 months ago
- A Python implementation of the direct MaxFlux method for transition state search☆45Jul 29, 2026Updated last week
- Official implementation of "A unified pre-trained deep learning framework for cross-task reaction performance prediction and synthesis pl…☆55Jun 25, 2026Updated last month
- Tree-based visualization for high-dimensional data. Organizes similar items into interactive tree structures for any high-dimensional dat…☆35Jul 9, 2026Updated last month
- Curated list on Deep Transformers Applications on Biology and Chemistry☆19Apr 8, 2023Updated 3 years ago