evankomp Goto Github PK

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 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.

c-hack

Chem E Hackathon 2021 Tutorial Notebooks

cclib

Parsers and algorithms for computational chemistry logfiles

chack_documents

Supporting documents for the C-HACK 2022 event given to students

combining-evolutionary-and-assay-labelled-data

cse512_hw

cse541_hw

dampn

Isolated repo for testing distance aware message passing architecture

deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

dsmcer_guest_lecture

Hyperparameter optimization lecture

dvc_demo

ephod

Deep learning prediction of enzyme optimum pH

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

molsim-2020

Repository for students enrolled in Molsim Winter 2020

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

prelim_exam_review

Data and notebook acting on the data for the review paper. See readme

psi4

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

quickq

Prediction of partition functions using trained ML estimators

temberture

test

tfkeras_tutorial

Valleau lab tensorflow keras tutorial. Basics of machine learning and making neural networks.

thermalizer

tutorials

uwrc.github.io

The best research computing website in all the land.