[ICML 2025] Official implementation of Reaction Graph: Towards Reaction-Level Modeling for Chemical Reactions with 3D Structures
☆16Sep 4, 2025Updated last year
Alternatives and similar repositories for Reaction-Graph
Users that are interested in Reaction-Graph are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Pure-Rust cheminformatics toolkit and RDKit-compatible alternative for SMILES/SMARTS, SDF, fingerprints, substructure search, ETKDG, UFF/…☆34Updated this week
- [ACL2023] WhitenedCSE: Whitening-based Contrastive Learning of Sentence Embeddings☆19Sep 12, 2023Updated 3 years ago
- ☆48Aug 4, 2023Updated 3 years ago
- [MAC 2024] The baseline code for MAC 2024.☆12Jun 3, 2025Updated last year
- DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis☆30May 7, 2026Updated 5 months 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.
- ☆14May 9, 2026Updated 5 months ago
- [NeurIPS 2025] MS-BART: Unified Modeling of Mass Spectra and Molecules for Structure Elucidation☆13Sep 30, 2026Updated last month
- Quantitative NMR analysis through least-squares fit of spectroscopy data☆12Jan 29, 2020Updated 6 years ago
- ☆26Mar 22, 2022Updated 4 years ago
- Script developed to extract information from xml files including chemical reactions from US patents (1976-Sep2016) curated by Daniel M Lo…☆11Sep 18, 2025Updated last year
- ☆17Sep 25, 2026Updated last month
- ☆11Oct 16, 2026Updated last week
- A lightweight, 3D molecular viewer for JavaScript and PureScript applications.☆23Mar 5, 2023Updated 3 years ago
- RetroExplainer: A chemical knowledge and deep-leaning guided molecular assembly approach for retrosynthesis prediction with quantitative …☆83Nov 22, 2023Updated 2 years ago
- 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.
- Hessian Null Space Continuation (HNC): traversing the solution space of neural networks☆12Sep 30, 2026Updated 3 weeks ago
- ☆10Mar 5, 2025Updated last year
- Tool for setting up an ORCA calculation using the atom-in-molecule adaptive q-vSZP basis set.☆11May 22, 2026Updated 5 months ago
- ☆11Apr 17, 2025Updated last year
- 《设计模式与游戏完美开发》☆10Oct 30, 2018Updated 8 years ago
- ☆24Jul 25, 2024Updated 2 years ago
- React-OT is a generative transition state search model developed by DeepPrinciple, which uses Optimal Transport (OT) methods to generate …☆52Aug 19, 2026Updated 2 months ago
- ☆51Dec 2, 2025Updated 10 months ago
- Deterministic classification, naming, and analysis of chemical reactions☆60Aug 10, 2026Updated 2 months ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- A reinforcement learning package implemented in Torch☆11Jan 24, 2016Updated 10 years ago
- Source codes for paper "Harnessing Machine Learning to Enhance Transition State Search with Interatomic Potentials and Generative Models"☆20Oct 23, 2025Updated last year
- ☆20Mar 24, 2025Updated last year
- [WACV 2024] Understanding Dark Scenes by Contrasting Multi-Modal Observations☆14Sep 3, 2026Updated last month
- [CVPR 2024] Official PyTorch implementation for the paper: Frequency Decoupling for Motion Magnification via Multi-Level Isomorphic Archi…☆31Jul 28, 2025Updated last year
- Molecule Generation and Translation Framework. This is a joint PyTorch implementation of three papers in VAE-based molecule generation an…☆22Jun 8, 2022Updated 4 years ago
- [ECCV2024] Facial Affective Behavior Analysis with Instruction Tuning☆32Jan 8, 2025Updated last year
- Cutting and merging sprite images. 切分合并图片☆11Jun 19, 2024Updated 2 years ago
- Source code for "Improving Chemical Reaction Yield Prediction Using Pre-Trained Graph Neural Networks"☆22Oct 31, 2024Updated last year
- 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.
- Use camxes the Lojban parser from Python☆11Oct 18, 2014Updated 12 years ago
- Unified machine learning model for predicting polymer properties through human language instructions☆35May 6, 2025Updated last year
- 『Pythonで動かしてはじめる量子化学計算』(コロナ社,2024)☆25Jun 5, 2024Updated 2 years ago
- ☆13Jul 28, 2025Updated last year
- Self-Supervised Speech/Sound Pre-training and Representation Learning Toolkit☆13Nov 18, 2022Updated 3 years ago
- Finding organic reaction mechanism with reaction and mechanistic templates☆12Feb 8, 2026Updated 8 months ago
- A Python implementation of the direct MaxFlux method for transition state search☆45Aug 16, 2026Updated 2 months ago