EPFL CH-457 "AI for chemistry"
☆262Apr 3, 2026Updated last month
Alternatives and similar repositories for ai4chem_course
Users that are interested in ai4chem_course are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Example implementations of common machine learning projects in chemistry.☆184Feb 17, 2026Updated 2 months ago
- a curated list of resources for everyone interested in learning about digital chemistry☆42Jan 25, 2026Updated 3 months ago
- Chemistry-related Python utilities used in the RXN universe☆25Jul 18, 2024Updated last year
- overview of datasets for ML in chemistry☆402Oct 22, 2025Updated 6 months ago
- Resources, Code, and Other things I use to teach Cheminformatics.☆178Dec 7, 2024Updated last year
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- ☆30Mar 27, 2025Updated last year
- A collection of Jupyter Notebooks that are designed to teach life science students about deep learning.☆164Sep 9, 2025Updated 8 months ago
- Sample-efficient Generative Molecular Design using Memory Manipulation☆84Apr 7, 2026Updated last month
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Jan 16, 2024Updated 2 years ago
- Practical Cheminformatics Tutorials☆1,240Updated this week
- A quick tutorial for modern materials science, should the reader be not familiar with it and just wishing to crack the data☆16Aug 24, 2025Updated 8 months ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆92Apr 13, 2026Updated 3 weeks ago
- A curated list of Cheminformatics libraries and software.☆860Mar 15, 2024Updated 2 years ago
- scalable molecular simulation☆141Apr 28, 2026Updated last week
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- A simple X11 molecular viewer☆24Mar 22, 2026Updated last month
- Extracting medicinal chemistry intuition via preference machine learning☆119Oct 31, 2023Updated 2 years ago
- Chemical intuition for surface science in a package.☆60Mar 30, 2026Updated last month
- Explainer for black box models that predict molecule properties☆350Apr 1, 2026Updated last month
- Tutorial exercises for the OPTIMADE API☆17Sep 27, 2023Updated 2 years ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆87Oct 23, 2025Updated 6 months ago
- ☆17Mar 24, 2025Updated last year
- ☆19Aug 4, 2024Updated last year
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆33Sep 4, 2024Updated last year
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Things that you should (and should not) do in your Materials Informatics research.☆13Jul 18, 2024Updated last year
- Materials for the course Machine Learning for Molecular Engineering (3/7/10/20.C01/C51)☆32Updated this week
- molfeat - the hub for all your molecular featurizers☆226May 27, 2025Updated 11 months ago
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆997Apr 30, 2026Updated last week
- ☆49Jun 30, 2025Updated 10 months ago
- A Python package for data-mining the QM9 dataset☆20Mar 14, 2025Updated last year
- MoleculeKit: Your favorite molecule manipulation kit☆236Updated this week
- Chemical representation learning paper in Digital Discovery☆63May 22, 2024Updated last year
- Analyzing chemical databases and predicting reaction conditions with cheminformatics☆52Jul 23, 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.
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆365Feb 13, 2026Updated 2 months ago
- ☆14Jul 24, 2023Updated 2 years ago
- A Knowledge Graph of Common Chemical Names to their Molecular Definition☆174Jan 24, 2025Updated last year
- Deep learning for molecules and materials book☆736Feb 21, 2026Updated 2 months ago
- Implementations of different GNNs from scratch for chemists☆166Apr 13, 2026Updated 3 weeks ago
- A curated list of Python packages related to chemistry☆1,391Sep 21, 2025Updated 7 months ago
- Materials from the 2023 RDKit UGM☆34Jan 16, 2024Updated 2 years ago