ChemML is a machine learning and informatics program suite for the chemical and materials sciences.
☆174Apr 24, 2026Updated last week
Alternatives and similar repositories for chemml
Users that are interested in chemml are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ChemLG is a smart and massive parallel molecular library generator for chemical and materials sciences.☆21Oct 16, 2020Updated 5 years ago
- ML4Chem: Machine Learning for Chemistry and Materials☆101Dec 9, 2024Updated last year
- OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research☆739Nov 26, 2023Updated 2 years ago
- Facilitates searching, screening, and organizing large chemical databases☆174Mar 1, 2024Updated 2 years ago
- Etomica is a molecular simulation framework written in Java, developed at the Department of Chemical & Biological Engineering at the Uni…☆16Apr 21, 2026Updated last week
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆13Mar 29, 2021Updated 5 years ago
- Word2Vec model trained across 640k+ materials science journal articles☆52Sep 14, 2017Updated 8 years ago
- Periodic table, physical constants, and molecule parsing for quantum chemistry.☆188Apr 27, 2026Updated last week
- calculate chemical bond strength in solids, surfaces and molecules☆24Sep 6, 2025Updated 7 months ago
- Automated workflow to predict multireference character of molecules in quantum chemistry calculation☆23Nov 3, 2022Updated 3 years ago
- Generate canonical molecule identifiers for quantum chemistry database☆23May 17, 2021Updated 4 years ago
- This is the older version of our Python Package Development Workshop - Please see our updated materials -☆15May 21, 2020Updated 5 years ago
- Python version of magpie attribute generators.☆21Dec 28, 2017Updated 8 years ago
- Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry☆695Apr 20, 2023Updated 3 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Python Materials Discovery Framework☆75Feb 2, 2024Updated 2 years ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆39Mar 5, 2026Updated 2 months ago
- predicting charges on MOF atoms via a message passing MOFs☆24Aug 18, 2020Updated 5 years ago
- ☆22Jan 25, 2023Updated 3 years ago
- OCEAN - Optimized Cross rEActivity estimatioN☆12Apr 29, 2020Updated 6 years ago
- A curated list of Cheminformatics libraries and software.☆860Mar 15, 2024Updated 2 years ago
- ☆14Mar 28, 2019Updated 7 years ago
- Graph Inference on MoLEcular Topology☆26Mar 25, 2023Updated 3 years ago
- A curated list of Python packages related to chemistry☆1,389Sep 21, 2025Updated 7 months ago
- 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.
- active learning for accelerated high-throughput virtual screening☆204Jun 15, 2024Updated last year
- A machine learning environment for atomic-scale modeling in surface science and catalysis.☆122Jun 28, 2024Updated last year
- Data mining for materials science☆584Apr 27, 2026Updated last week
- Benchmark Suite for Machine Learning Interatomic Potentials for Materials☆111Feb 22, 2022Updated 4 years ago
- Keras layers for end-to-end learning with rdkit and pymatgen☆62Feb 24, 2024Updated 2 years ago
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆23Dec 8, 2020Updated 5 years ago
- Open Drug Discovery Toolkit☆461Dec 13, 2022Updated 3 years ago
- PyChem-Pro: a molecular viewer☆100Updated this week
- A knowledge graph for Materials Science.☆75Nov 4, 2024Updated last year
- 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.
- MoleculeKit: Your favorite molecule manipulation kit☆236Updated this week
- ☆12Dec 10, 2020Updated 5 years ago
- Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals☆555Apr 27, 2023Updated 3 years ago
- A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.☆46Jun 4, 2025Updated 11 months ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆195Jan 27, 2022Updated 4 years ago
- Another Molecular String Representation☆10Apr 21, 2026Updated last week
- XenonPy is a Python Software for Materials Informatics☆154Jul 15, 2024Updated last year