EvanKomp's repositories
aide_predict
A toolset and pipeline for running selection on a combinatorial library. Intended to be assimilated into a broader AIDE environment that includes IO, generation, etc.
alphafold
Open source code for AlphaFold.
cclib
Parsers and algorithms for computational chemistry logfiles
CHACK_documents
Supporting documents for the C-HACK 2022 event given to students
DAMPN
Isolated repo for testing distance aware message passing architecture
quickq
Prediction of partition functions using trained ML estimators
deepchem
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
dsmcer_guest_lecture
Hyperparameter optimization lecture
EpHod
Deep learning prediction of enzyme optimum pH
EvoProtGrad
Directed evolution of proteins in sequence space with gradients
FriendGems
Software to host a private database and UI for friends to share and rate their hidden gems
GANdy
This repository estimates uncertainty using GANs and other machine learning models such as GPs and BNNs.
haddock3
Official repo of the modular BioExcel version of HADDOCK
molscore
Provide metrics on the depth and breadth of a set of molecules
NOAA_storm_data
Pull and extract NOAA storm data fro the purposes of the C-HACK tutorial
openfold
Trainable, memory-efficient, and GPU-friendly PyTorch reproduction of AlphaFold 2
psi4
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
tfkeras_tutorial
Valleau lab tensorflow keras tutorial. Basics of machine learning and making neural networks.
UWrc.github.io
The best research computing website in all the land.
ValidProt
Validating protein pair functionality
zotero_organize
Read zotero abstracts using LLM in order to create a new organization of folders.