Shuwen-Li / SEMG-MIGNNView external linksLinks
☆25May 29, 2025Updated 8 months ago
Alternatives and similar repositories for SEMG-MIGNN
Users that are interested in SEMG-MIGNN are comparing it to the libraries listed below
Sorting:
- This repository contains a reaction condition selector.☆14Mar 19, 2025Updated 10 months ago
- Chemical reaction data cleaning☆31Apr 19, 2022Updated 3 years ago
- 【Nature Computational Science 2025🔥】Deep peak property learning for efficient chiral molecules ECD spectra prediction☆51Jan 12, 2025Updated last year
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆48Mar 2, 2021Updated 4 years ago
- ☆29Sep 13, 2024Updated last year
- Accelerating Bayesian reaction optimization with limited data☆10Aug 5, 2023Updated 2 years ago
- The official implementation of the paper "MotifRetro: Exploring the Combinability-Consistency Trade-offs in retrosynthesis via Dynamic Mo…☆11Jun 25, 2023Updated 2 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆29Oct 18, 2024Updated last year
- This is an updated version of the MolecularTransformer of Schwaller et. al.☆14Jan 17, 2022Updated 4 years ago
- ☆15Jan 22, 2023Updated 3 years ago
- Official code repo for the paper "ChemToolAgent: The Impact of Tools on Language Agents for Chemistry Problem Solving" (previously "Tooli…☆18Jun 7, 2025Updated 8 months ago
- Visualizing the space of chemical reactions with the parametric (learnable) t-SNE.☆16May 5, 2022Updated 3 years ago
- E_G_M_C_T_S☆15Nov 30, 2022Updated 3 years ago
- ☆31Aug 1, 2025Updated 6 months ago
- IUPAC2Struct☆36Jun 24, 2024Updated last year
- Linked Chemical Information. LinChemIn is a Python toolkit that leverages the native connectivity of Chemical Reaction Data and provides …☆44May 13, 2025Updated 9 months ago
- Repository for the EMNLP 2023 Demo Paper "Reaction Miner: An Integrated System for Chemical Reaction Extraction from Textual Data"☆19Jan 27, 2025Updated last year
- ☆22Aug 1, 2023Updated 2 years ago
- Code for our paper Non-Autoregressive Electron Redistribution Modeling for Reaction Prediction (ICML 2021)☆18Jun 7, 2021Updated 4 years ago
- Name Reaction Ontology☆45Jan 26, 2026Updated 3 weeks ago
- ☆22Sep 27, 2024Updated last year
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆87Feb 9, 2026Updated last week
- ☆77Sep 17, 2023Updated 2 years ago
- [ACL 2024] ReactXT: Understanding Molecular “Reaction-ship” via Reaction-Contextualized Molecule-Text Pretraining. by Zhiyuan Liu*, Yaoru…☆27Sep 3, 2024Updated last year
- ☆73Jan 11, 2025Updated last year
- Encoding chemistry to interpret crystallographic data☆28Feb 4, 2026Updated last week
- Package for Retrosynthetic Planning☆184Jan 30, 2026Updated 2 weeks ago
- ☆23Nov 10, 2020Updated 5 years ago
- ☆26Apr 14, 2024Updated last year
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆25Oct 25, 2024Updated last year
- Official implementation for Learning Invariant Molecular Representation in Latent Discrete Space (NeurIPS 2023)☆23Oct 16, 2023Updated 2 years ago
- A python package designed to communicate among various chemical and materials calculational tools☆15Dec 8, 2025Updated 2 months ago
- Data for our paper "Chemical Reaction Practicality Judgment via Deep Symbol Artificial Intelligence"☆24Aug 4, 2023Updated 2 years ago
- ☆32Jul 19, 2024Updated last year
- Retrosynthesis prediction for organic molecules with LocalRetro☆108Jan 27, 2026Updated 3 weeks ago
- Predicting molecular structure from Infrared (IR) Spectra☆29Jun 6, 2024Updated last year
- Open Parser for Systematic IUPAC Nomenclature. Chemical name to structure conversion☆194Dec 20, 2025Updated last month
- Multiple Optimized Specialists for AI-Driven Chemical Predictions☆58Feb 3, 2026Updated 2 weeks ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Feb 9, 2024Updated 2 years ago