ChemML is a machine learning and informatics program suite for the chemical and materials sciences.
☆176Apr 24, 2026Updated 2 months ago
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.☆22Oct 16, 2020Updated 5 years ago
- ML4Chem: Machine Learning for Chemistry and Materials☆102Dec 9, 2024Updated last year
- OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research☆747Nov 26, 2023Updated 2 years ago
- Facilitates searching, screening, and organizing large chemical databases☆176Mar 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…☆16Jun 22, 2026Updated last week
- 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.
- 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☆53Sep 14, 2017Updated 8 years ago
- calculate chemical bond strength in solids, surfaces and molecules☆24Sep 6, 2025Updated 10 months ago
- Periodic table, physical constants, and molecule parsing for quantum chemistry.☆196Jun 23, 2026Updated last week
- 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 5 years ago
- This is the older version of our Python Package Development Workshop - Please see our updated materials -☆15May 21, 2020Updated 6 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☆702Apr 20, 2023Updated 3 years ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Python Materials Discovery Framework☆76Feb 2, 2024Updated 2 years ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆39Updated this week
- 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.☆871Mar 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☆1,413Sep 21, 2025Updated 9 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☆209Jun 15, 2024Updated 2 years ago
- Data mining for materials science☆604Jun 22, 2026Updated 2 weeks ago
- Benchmark Suite for Machine Learning Interatomic Potentials for Materials☆114Feb 22, 2022Updated 4 years ago
- A machine learning environment for atomic-scale modeling in surface science and catalysis.☆122Jun 28, 2024Updated 2 years ago
- Keras layers for end-to-end learning with rdkit and pymatgen☆62Jun 24, 2026Updated last week
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆24Dec 8, 2020Updated 5 years ago
- Open Drug Discovery Toolkit☆466Dec 13, 2022Updated 3 years ago
- A knowledge graph for Materials Science.☆77Nov 4, 2024Updated last year
- MoleculeKit: Your favorite molecule manipulation kit☆237Jun 29, 2026Updated last week
- 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.
- ☆12Dec 10, 2020Updated 5 years ago
- Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals☆558Apr 27, 2023Updated 3 years ago
- Deprecated, visit chembience/core for further develompment. (A Docker-based, cloudable platform for the development of chemoinformatics-c…☆47May 27, 2026Updated last month
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆199Jan 27, 2022Updated 4 years ago
- Another Molecular String Representation☆10Jun 23, 2026Updated last week
- XenonPy is a Python Software for Materials Informatics☆157Jul 15, 2024Updated last year
- CheTo - Chemical Topic Modeling☆34Apr 12, 2021Updated 5 years ago