A Chemistry Toolkit that turns your AI assistant into a Chemistry coscientist..
☆58Jun 9, 2025Updated 9 months ago
Alternatives and similar repositories for ChemMCP
Users that are interested in ChemMCP are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Automated Complex Generator☆14Dec 16, 2024Updated last year
- Official code repo for the paper "ChemToolAgent: The Impact of Tools on Language Agents for Chemistry Problem Solving" (previously "Tooli…☆19Jun 7, 2025Updated 9 months ago
- Object-oriented refactoring of the YARP package☆25Nov 10, 2025Updated 4 months ago
- Heterogeneous relational message passing networks (HermNet)☆14Oct 10, 2022Updated 3 years ago
- ☆12Apr 6, 2024Updated last year
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- ☆53Jul 13, 2022Updated 3 years ago
- 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
- ☆16Sep 30, 2024Updated last year
- [ICLR 2025]ChemAgent: Self-updating Library in Large Language Models Improves Chemical Reasoning https://arxiv.org/abs/2501.06590☆84Jul 31, 2025Updated 7 months ago
- Python library (C++ backend) for degree-preserving network randomization☆14Oct 14, 2019Updated 6 years ago
- A Continuous Action Space Tree search for INverse desiGn (CASTING)☆15Dec 8, 2023Updated 2 years ago
- code for ZStruct-2☆14Aug 31, 2024Updated last year
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Oct 17, 2024Updated last year
- A Multi-modal Large Language Model for Molecular Science with Graph, Image, and Text☆36Oct 22, 2025Updated 5 months ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Feb 25, 2026Updated last month
- SDE-Harness (Scientific Discovery Evaluation Framework)☆57Updated this week
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆53Jun 13, 2023Updated 2 years ago
- [CVPR 26] MarkushGrapher: End-to-end Multimodal Recognition of Chemical Structures☆38Updated this week
- ☆24Jun 16, 2025Updated 9 months ago
- Active Learning for Machine Learning Potentials☆67Feb 3, 2026Updated last month
- A flexible workflow for on-the-fly learning of interatomic potential models.☆33Mar 19, 2026Updated last week
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆60Feb 24, 2026Updated last month
- MACE-OFF23 models☆62Jan 29, 2025Updated last year
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting with the flexibility to host WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Cloudways by DigitalOcean.
- Double-Ended Synthesis Planning with Goal-Constrained Bidirectional Search (NeurIPS 2024)☆30Jan 23, 2025Updated last year
- NMT based SMILES to IUPAC Translator☆18Jul 16, 2025Updated 8 months ago
- ☆12May 21, 2024Updated last year
- Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.☆23Sep 3, 2024Updated last year
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆41Mar 3, 2026Updated 3 weeks ago
- ☆18Nov 19, 2024Updated last year
- Computational Chemistry☆27Jul 11, 2025Updated 8 months ago
- Protein function prediction using protein structures and deep graph neural networks.☆20Jan 24, 2025Updated last year
- An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials☆22Feb 13, 2026Updated last month
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting with the flexibility to host WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Cloudways by DigitalOcean.
- React-OT is a generative transition state search model developed by DeepPrinciple, which uses Optimal Transport (OT) methods to generate …☆41Aug 25, 2025Updated 7 months ago
- Awesome-Biomolecule-Language-Cross-Modeling: a curated list of resources for paper "Leveraging Biomolecule and Natural Language through M…☆251Mar 5, 2026Updated 3 weeks ago
- Mol-Opt: a toolbox for molecular design☆24Apr 15, 2024Updated last year
- Automated reaction discovery and dataset generation with the growing string method☆22Feb 6, 2020Updated 6 years ago
- An object-aware diffusion model for generating chemical reactions☆145May 29, 2024Updated last year
- Disordered protein ensemble prediction☆13Updated this week
- 身份证翻译模板☆11May 25, 2020Updated 5 years ago