schwallergroup / ai4chem_courseLinks
EPFL CH-457 "AI for chemistry"
☆226Updated 6 months ago
Alternatives and similar repositories for ai4chem_course
Users that are interested in ai4chem_course are comparing it to the libraries listed below
Sorting:
- Implementations of different GNNs from scratch for chemists☆154Updated 2 months ago
- A python package for chemical space visualization.☆149Updated 11 months ago
- Resources, Code, and Other things I use to teach Cheminformatics.☆171Updated 11 months ago
- Auto3D generates low-energy conformers from SMILES/SDF☆182Updated 5 months ago
- Python wrapper for the IBM RXN for Chemistry API☆222Updated last month
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆191Updated 4 years ago
- EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.☆83Updated 2 months ago
- A Python package for calculating molecular features☆187Updated last week
- Some useful RDKit functions☆209Updated 2 weeks ago
- A Python package for processing molecules with RDKit in scikit-learn☆208Updated 2 weeks ago
- Chemical reaction data & benchmarks. Extraction and cleaning of data from Open Reaction Database (ORD)☆114Updated 4 months ago
- Materials for the course Machine Learning for Molecular Engineering (3/7/10/20.C01/C51)☆25Updated 6 months ago
- A collection of Jupyter Notebooks that are designed to teach life science students about deep learning.☆157Updated 2 months ago
- scikit-learn classes for molecular vectorization using RDKit☆193Updated 2 weeks ago
- Scoring of shape and ESP similarity with RDKit☆228Updated 3 months ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆205Updated last month
- An object-aware diffusion model for generating chemical reactions☆140Updated last year
- Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…☆128Updated 3 years ago
- CReM: chemically reasonable mutations framework☆252Updated last month
- active learning for accelerated high-throughput virtual screening☆195Updated last year
- G-SchNet extension for SchNetPack☆62Updated last week
- ☆153Updated last year
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆206Updated last year
- A collection of QM data for training potential functions☆186Updated 9 months ago
- Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.☆112Updated 2 months ago
- Force fields produced by the Open Force Field Initiative☆166Updated 3 weeks ago
- ai_in_chemistry_workshop☆78Updated last year
- ☆126Updated last year
- the simple alchemistry library☆223Updated 3 weeks ago
- Example implementations of common machine learning projects in chemistry.☆181Updated last year