ChemML is a machine learning and informatics program suite for the chemical and materials sciences.
☆172Dec 6, 2025Updated 3 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.☆20Oct 16, 2020Updated 5 years ago
- ML4Chem: Machine Learning for Chemistry and Materials☆100Dec 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☆173Mar 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…☆16Mar 16, 2026Updated last week
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆12Mar 29, 2021Updated 4 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.☆182Mar 11, 2026Updated 2 weeks ago
- calculate chemical bond strength in solids, surfaces and molecules☆24Sep 6, 2025Updated 6 months ago
- Automated workflow to predict multireference character of molecules in quantum chemistry calculation☆23Nov 3, 2022Updated 3 years ago
- This is the older version of our Python Package Development Workshop - Please see our updated materials -☆16May 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☆690Apr 20, 2023Updated 2 years ago
- 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 weeks 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 5 years ago
- ☆14Mar 28, 2019Updated 6 years ago
- Graph Inference on MoLEcular Topology☆26Mar 25, 2023Updated 3 years ago
- A curated list of Python packages related to chemistry☆1,367Sep 21, 2025Updated 6 months ago
- active learning for accelerated high-throughput virtual screening☆202Jun 15, 2024Updated last year
- Benchmark Suite for Machine Learning Interatomic Potentials for Materials☆110Feb 22, 2022Updated 4 years ago
- A machine learning environment for atomic-scale modeling in surface science and catalysis.☆118Jun 28, 2024Updated last year
- Data mining for materials science☆577Mar 16, 2026Updated last week
- A curated list of Cheminformatics libraries and software.☆843Mar 15, 2024Updated 2 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☆462Dec 13, 2022Updated 3 years ago
- A knowledge graph for Materials Science.☆75Nov 4, 2024Updated last year
- MoleculeKit: Your favorite molecule manipulation kit☆235Mar 11, 2026Updated 2 weeks ago
- ☆12Dec 10, 2020Updated 5 years ago
- A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.☆46Jun 4, 2025Updated 9 months ago
- Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals☆554Apr 27, 2023Updated 2 years ago
- Another Molecular String Representation☆10Updated this week
- XenonPy is a Python Software for Materials Informatics☆149Jul 15, 2024Updated last year
- CheTo - Chemical Topic Modeling☆34Apr 12, 2021Updated 4 years ago
- Autonomous characterization of molecular compounds from small datasets without descriptors☆45Jun 25, 2025Updated 9 months ago
- A repo of examples for the matminer (https://github.com/hackingmaterials/matminer) code☆122Jun 7, 2021Updated 4 years ago