gmaikelc Goto Github PK

3dfp

adb-class-ml

aop-cop-path-extractor

Construct Adverse/Clinical Outcome Pathway queries and extract path information from ROBOKOP or other Biomedical Knowledge Graphs

apdb

awesome-ai-data-github-repos

A collection of the most important Github repos for ML, AI & Data science practitioners

awesome-generative-ai-guide

A one stop repository for generative AI research updates, interview resources, notebooks and much more!

awesome-python-chemistry

A curated list of Python packages related to chemistry

chem_streamlit

chemdataextractor

Automatically extract chemical information from scientific documents

conv_qsar_fast

datapreprocessing_chem

Describes the steps for develop the preprocessing of data in a chemoinformatics study with python

dataviz

A book covering the fundamentals of data visualization

dataweather

dataweather

deeplearningexamples

State-of-the-Art Deep Learning scripts organized by models - easy to train and deploy with reproducible accuracy and performance on enterprise-grade infrastructure.

deploy-ml-model-fastapi-mlflow-minio-mysql

This repository about how to deploy machine learning model end serving with FastAPI and using MLFlow-MINIO

deploying-machine-learning-models

Code for the online course "Deployment of Machine Learning Models"

dgl-lifesci

Python package for graph neural networks in chemistry and biology

dl-chem-101

Example implementations of common machine learning projects in chemistry.

dynamicbind

repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model

emolfrag

eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.

enqrasar

Predict Skin Irritation based on pIC50 using command-line tool application

featureimportance

Code for "Permutation Feature Importance for ML Interpretability from Scratch"

fmeval

Foundation Model Evaluations Library

free_energy_landscape-md

A Python package to generate free energy landscape (FEL) of molecular dynamics (MD) trajectory obtained from GROMACS. It also extracts the time frames corresponding to the minima regions in the FEL.

gmaikelc

Config files for my GitHub profile.

gmtames

A grouped multitask deep learning approach for the prediction of strain-specific Ames mutagenicity

gpu4pyscf

A plugin to use Nvidia GPU in PySCF package

hdac6_detector

hoomd-tf

A plugin that allows the use of Tensorflow in Hoomd-Blue for GPU-accelerated ML+MD

ir_complex

Ir_complex data