schwallergroup

ai4chem_course

EPFL CH-457 "AI for chemistry"

mhnn

Molecular Hypergraph Neural Network

augmented_memory

Augmented Memory and Beam Enumeration implementation

saturn

Sample-efficient Generative Molecular Design using Memory Manipulation

chaos

fsscore

practical-programming-in-chemistry-exercises

rambo-I

AdsMT

choriso

practical-programming-in-chemistry

bochemian

practical-programming-in-chemistry-milestones

schwallergroup.github.io

gradient_guided_hypotheses

minerva

Rxn-INSIGHT

Analyzing chemical databases and predicting reaction conditions with cheminformatics

CycPepPerm

liac-repo

🍪 A cookiecutter template for the Laboratory of Artifical Chemical Intelligence (LIAC) at EPFL.

cdktest

CDK Demonstration package

copier-liac

template for pure Python libraries. As simple as possible. No magic.

copier-liac-minimal

CuCNCC

GGH

llm-swarm

Manage scalable open LLM inference endpoints in Runai and Slurm clusters

mhnn_plus

improved version of MHNN (full hypergrah message passing & hypergraph attention)

minimal-package-example

RephrasingChemistry

rxnfp

Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space of chemical reactions using attention-based neural networks" (http://rdcu.be/cenmd).

safety-crow

Chemcrow