Materials for the course Machine Learning for Molecular Engineering (3/7/10/20.C01/C51)
☆33May 14, 2026Updated 5 months ago
Alternatives and similar repositories for ML4MolEng
Users that are interested in ML4MolEng are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆65Jun 30, 2025Updated last year
- Materials for the course Machine Learning for Molecular Engineering (MIT Spring 2022).☆11May 2, 2022Updated 4 years ago
- A short collection of Jupyter notebooks explaining some basic computational math☆13Mar 4, 2023Updated 3 years ago
- Totally Open Pressure Swing Adsorption Intensification Laboratory☆23Sep 16, 2026Updated last month
- EPFL CH-457 "AI for chemistry"☆297Apr 3, 2026Updated 7 months ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- ☆16Oct 26, 2026Updated last week
- AIM (Adsorption Integrated Modules) is a collection of MATLAB based GUI modules for adsorption isotherm based fixed bed process modelling☆22Sep 17, 2026Updated last month
- ☆37Jul 19, 2024Updated 2 years ago
- open data sets for machine learning pertaining to porous materials☆28Nov 28, 2023Updated 2 years ago
- ☆29Jan 16, 2026Updated 9 months ago
- ☆16Jun 23, 2025Updated last year
- DNPLab - Bringing the power of Python to DNP-NMR Spectroscopy☆10Jun 25, 2025Updated last year
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆35Sep 4, 2024Updated 2 years ago
- SMARTS sanitization☆34Mar 2, 2026Updated 8 months ago
- 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.
- Clean chemical data quickly☆14Jun 24, 2023Updated 3 years ago
- A curated list of papers and resources on Structure-Based Drug Design (SBDD)☆12Jun 24, 2024Updated 2 years ago
- ☆19Feb 1, 2023Updated 3 years ago
- Molecular conformer generation using enhanced sampling methods☆21Jul 28, 2025Updated last year
- ☆13Apr 15, 2024Updated 2 years ago
- The High Throughput Experimentation Analyzer (HiTEA) modules as described in "Probing the Chemical 'Reactome' with High Throughput Experi…☆12Feb 12, 2024Updated 2 years ago
- Reinforcement learning prioritizes general applicability in reaction optimization☆23Mar 7, 2025Updated last year
- ☆10Jul 30, 2025Updated last year
- Example implementations of common machine learning projects in chemistry.☆186Feb 17, 2026Updated 8 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.
- Vizualisation of Atomic Contributions to Phonon Modes☆13Nov 6, 2024Updated 2 years ago
- A script for analysing well tempered metadynamics☆11Apr 8, 2021Updated 5 years ago
- Tutorial for making figures, written by Michael @michaeldeistler☆13May 15, 2025Updated last year
- ☆11Feb 16, 2022Updated 4 years ago
- ☆17Oct 1, 2025Updated last year
- a curated list of resources for everyone interested in learning about digital chemistry☆50Jan 25, 2026Updated 9 months ago
- ☆90Jan 11, 2025Updated last year
- Auto-regressive causal language model for molecule (SMILES) and reaction template (SMARTS) generation based on the Hugging Face implement…☆19Jun 1, 2024Updated 2 years ago
- Software package for computer aided synthesis planning☆279Nov 27, 2023Updated 2 years 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.
- PEACE: Protomer Enumerator & Automatic Calculator for Energies☆15Updated this week
- A program to automatically generate volcano plots for catalysis.☆15Sep 22, 2026Updated last month
- Julia package towards classical molecular modeling of nanoporous materials☆57Jun 27, 2024Updated 2 years ago
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆15Nov 18, 2024Updated last year
- Vote on whether you think predicted crystal structures could be synthesised☆18Jul 29, 2024Updated 2 years ago
- ChemPile project☆19Jul 31, 2025Updated last year
- This repository includes pKa data obtained from measurements in aqueous solutions, digitized and curated from reference books published b…☆100Sep 21, 2026Updated last month