EPFL CH-457 "AI for chemistry"
☆286Apr 3, 2026Updated 3 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☆48Jan 25, 2026Updated 6 months ago
- ☆30Mar 27, 2025Updated last year
- Sample-efficient Generative Molecular Design using Memory Manipulation☆90Jun 17, 2026Updated last month
- Chemistry-related Python utilities used in the RXN universe☆25Jul 18, 2024Updated 2 years ago
- Example implementations of common machine learning projects in chemistry.☆184Feb 17, 2026Updated 5 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.
- Resources, Code, and Other things I use to teach Cheminformatics.☆181Dec 7, 2024Updated last year
- Practical Cheminformatics Tutorials☆1,284May 2, 2026Updated 2 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆29Jan 16, 2024Updated 2 years ago
- overview of datasets for ML in chemistry☆420Oct 22, 2025Updated 9 months ago
- A Python package for calculating molecular features☆234Jul 3, 2026Updated 3 weeks ago
- A collection of Jupyter Notebooks that are designed to teach life science students about deep learning.☆167Sep 9, 2025Updated 10 months ago
- Chemical intuition for surface science in a package.☆63May 8, 2026Updated 2 months ago
- Online resource for a practical course in machine learning for materials research at Imperial College London (MATE70026)☆154Feb 7, 2026Updated 5 months ago
- ☆19Aug 4, 2024Updated last year
- 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.
- Implementations of different GNNs from scratch for chemists☆175May 14, 2026Updated 2 months ago
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆131Jul 7, 2026Updated 3 weeks ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆98Apr 13, 2026Updated 3 months ago
- Analyzing chemical databases and predicting reaction conditions with cheminformatics☆56Jul 23, 2025Updated last year
- A quick tutorial for modern materials science, should the reader be not familiar with it and just wishing to crack the data☆18Aug 24, 2025Updated 11 months ago
- Materials for the course Machine Learning for Molecular Engineering (3/7/10/20.C01/C51)☆31May 14, 2026Updated 2 months ago
- Things that you should (and should not) do in your Materials Informatics research.☆13Jul 18, 2024Updated 2 years ago
- This is the repository corresponding to the TS-tools project.☆27Mar 3, 2026Updated 4 months ago
- A curated list of Cheminformatics libraries and software.☆876Mar 15, 2024Updated 2 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Public FSM implementation with support for ML-based potential energy surfaces☆17Jun 23, 2026Updated last month
- 🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.☆706Updated this week
- ☆54Apr 17, 2026Updated 3 months ago
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆1,039Updated this week
- automated reaction profile generation☆209Mar 10, 2026Updated 4 months ago
- Extracting medicinal chemistry intuition via preference machine learning☆121Jun 12, 2026Updated last month
- A curated list of Python packages related to chemistry☆1,423Sep 21, 2025Updated 10 months ago
- A collection of Neural Network Models for chemistry☆198Apr 9, 2026Updated 3 months ago
- Chemical representation learning paper in Digital Discovery☆63May 22, 2024Updated 2 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Extract structure-functions from data using XAI and LLMs☆27Jan 20, 2025Updated last year
- The course materials for "Machine Learning in Chemistry 101"☆89Oct 19, 2020Updated 5 years ago
- Microcourses hosted by the Acceleration Consortium for self-driving lab topics.☆36Apr 29, 2026Updated 2 months ago
- scalable molecular simulation☆142Apr 28, 2026Updated 3 months ago
- ORCA Python Interface☆181Updated this week
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆35Sep 4, 2024Updated last year
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆92Jun 26, 2026Updated last month