Pinned Repositories
learn2thermDB
Prediction of high temperature stable protein structures approached as a natural language problem
learn2thermML
Machine learning of low and high temperature proteins
nomelt
Designing high temperature protein sequences via learned language processing
aide
An attempt to create a modular, unifying code base for incorporating recent (and future) AI techniques to accelerate directed evolution campaigns.
aide_predict
A toolset and pipeline for running zero shot and supervised protein fitness prediction, drop in compatible with scikitlearn
alphafold
Open source code for AlphaFold.
C-HACK
Chem E Hackathon 2021 Tutorial Notebooks
CHACK_documents
Supporting documents for the C-HACK 2022 event given to students
quickq
Prediction of partition functions using trained ML estimators
thermalizer
EvanKomp's Repositories
EvanKomp/molscore
Provide metrics on the depth and breadth of a set of molecules
EvanKomp/GANdy
This repository estimates uncertainty using GANs and other machine learning models such as GPs and BNNs.
EvanKomp/deepchem
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
EvanKomp/cclib
Parsers and algorithms for computational chemistry logfiles
EvanKomp/psi4
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
EvanKomp/tfkeras_tutorial
Valleau lab tensorflow keras tutorial. Basics of machine learning and making neural networks.
EvanKomp/C-HACK
Chem E Hackathon 2021 Tutorial Notebooks
EvanKomp/prelim_exam_review
Data and notebook acting on the data for the review paper. See readme
EvanKomp/MOLSIM-2020
Repository for students enrolled in Molsim Winter 2020