EPFL CH-457 "AI for chemistry"
☆297Apr 3, 2026Updated 7 months ago
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:
- a curated list of resources for everyone interested in learning about digital chemistry☆50Jan 25, 2026Updated 9 months ago
- Example implementations of common machine learning projects in chemistry.☆186Feb 17, 2026Updated 8 months ago
- ☆30Mar 27, 2025Updated last year
- overview of datasets for ML in chemistry☆429Sep 1, 2026Updated 2 months ago
- Sample-efficient Generative Molecular Design using Memory Manipulation☆93Oct 26, 2026Updated last week
- 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.
- Practical Cheminformatics Tutorials☆1,340Aug 22, 2026Updated 2 months ago
- Chemistry-related Python utilities used in the RXN universe☆25Jul 18, 2024Updated 2 years ago
- A collection of Jupyter Notebooks that are designed to teach life science students about deep learning.☆171Oct 26, 2026Updated last week
- Resources, Code, and Other things I use to teach Cheminformatics.☆179Dec 7, 2024Updated last year
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆30Jan 16, 2024Updated 2 years ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆102Sep 16, 2026Updated last month
- The course materials for "Machine Learning in Chemistry 101"☆90Oct 19, 2020Updated 6 years ago
- Deep learning for molecules and materials book☆754Oct 26, 2026Updated last week
- A Python package for calculating molecular features☆240Sep 2, 2026Updated 2 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.
- A curated list of Cheminformatics libraries and software.☆895Mar 15, 2024Updated 2 years ago
- Chemical intuition for surface science in a package.☆64May 8, 2026Updated 5 months ago
- ☆56Aug 7, 2026Updated 2 months ago
- Materials for the course Machine Learning for Molecular Engineering (3/7/10/20.C01/C51)☆33May 14, 2026Updated 5 months ago
- Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.☆133Jan 14, 2026Updated 9 months ago
- automated reaction profile generation☆218Updated this week
- Explainer for black box models that predict molecule properties☆354Apr 1, 2026Updated 7 months ago
- Archived. Course continues as AI for Materials: https://github.com/orgs/AIforMaterials☆169Oct 12, 2026Updated 3 weeks ago
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆1,095Updated this week
- 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.
- molfeat - the hub for all your molecular featurizers☆235Updated this week
- A curated list of Python packages related to chemistry☆1,452Sep 21, 2025Updated last year
- 🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.☆735Updated this week
- Things that you should (and should not) do in your Materials Informatics research.☆15Jul 18, 2024Updated 2 years ago
- ☆19Aug 4, 2024Updated 2 years ago
- Deterministic classification, naming, and analysis of chemical reactions☆60Aug 10, 2026Updated 2 months ago
- Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…☆142Aug 5, 2022Updated 4 years ago
- Extract structure-functions from data using XAI and LLMs☆27Jan 20, 2025Updated last year
- Extracting medicinal chemistry intuition via preference machine learning☆124Oct 21, 2026Updated 2 weeks ago
- 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.
- Implementations of different GNNs from scratch for chemists☆185Sep 2, 2026Updated 2 months ago
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆135Sep 28, 2026Updated last month
- Public FSM implementation with support for ML-based potential energy surfaces☆17Sep 15, 2026Updated last month
- Some useful RDKit functions☆243Oct 15, 2026Updated 3 weeks ago
- Better Data Splits for Machine Learning☆103Oct 26, 2026Updated last week
- A python package for efficient conformer sampling for transition states☆31Oct 30, 2026Updated last week
- quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.☆302Updated this week