schwallergroup

Pinned Repositories

AdsMT
Multimodal Transformer for Predicting Global Minimum Adsorption Energy
Language:Python7 0 00
ai4chem_course
EPFL CH-457 "AI for chemistry"
Language:Jupyter Notebook154 6 438
augmented_memory
Augmented Memory and Beam Enumeration implementation
Language:Python21 0 03
chaos
Language:Jupyter Notebook18 1 11
dmds_language_models_for_reactions
Language:Jupyter Notebook7 0 02
fsscore
Language:Python17 0 10
mhnn
Molecular Hypergraph Neural Network
Language:Python31 0 03
practical-programming-in-chemistry-exercises
Language:Jupyter Notebook8 0 091
rambo-I
Language:Python7 2 51
saturn
Sample-efficient Generative Molecular Design using Memory Manipulation
Language:Python31 1 43

schwallergroup's Repositories

schwallergroup/ai4chem_course
EPFL CH-457 "AI for chemistry"
Language:Jupyter Notebook154 6 438
schwallergroup/mhnn
Molecular Hypergraph Neural Network
Language:Python31 0 03
schwallergroup/saturn
Sample-efficient Generative Molecular Design using Memory Manipulation
Language:Python31 1 43
schwallergroup/augmented_memory
Augmented Memory and Beam Enumeration implementation
Language:Python21 0 03
schwallergroup/chaos
Language:Jupyter Notebook18 1 11
schwallergroup/fsscore
Language:Python17 0 10
schwallergroup/practical-programming-in-chemistry-exercises
Language:Jupyter Notebook8 0 091
schwallergroup/AdsMT
Multimodal Transformer for Predicting Global Minimum Adsorption Energy
Language:Python7 0 00
schwallergroup/minerva
Language:Python7
schwallergroup/rambo-I
Language:Python7 2 51
schwallergroup/practical-programming-in-chemistry
Language:CSS5 0 017
schwallergroup/choriso
Language:Jupyter Notebook4 0 10
schwallergroup/bochemian
Language:Python3 1 01
schwallergroup/schwallergroup.github.io
Language:Lua3 0 00
schwallergroup/practical-programming-in-chemistry-milestones
2 0 091
schwallergroup/gradient_guided_hypotheses
Language:Jupyter Notebook1 0 00
schwallergroup/Rxn-INSIGHT
Analyzing chemical databases and predicting reaction conditions with cheminformatics
Language:Python1 0 06
schwallergroup/CycPepPerm
Language:Python0 0 00
schwallergroup/liac-repo
🍪 A cookiecutter template for the Laboratory of Artifical Chemical Intelligence (LIAC) at EPFL.
Language:Python0 1 01
schwallergroup/mhnn_plus
improved version of MHNN (full hypergrah message passing & hypergraph attention)
Language:Python0 1 10
schwallergroup/cdktest
CDK Demonstration package
0 0
schwallergroup/copier-liac
template for pure Python libraries. As simple as possible. No magic.
Language:Jinja0 01
schwallergroup/copier-liac-minimal
Language:Jinja0 01
schwallergroup/CuCNCC
0 01
schwallergroup/GGH
0 0
schwallergroup/llm-swarm
Manage scalable open LLM inference endpoints in Runai and Slurm clusters
Language:Python0 0
schwallergroup/minimal-package-example
0 0
schwallergroup/RephrasingChemistry
Language:Jupyter Notebook0 0
schwallergroup/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).
Language:HTML
schwallergroup/safety-crow
Chemcrow
Language:Python1 0