takshan Goto Github PK

chemformer

chemicalx

A PyTorch and TorchDrug based deep learning library for drug pair scoring.

cheminformatics

Facilitates searching, screening, and organizing large chemical databases

chemoinfo-sample

Open-source demos hosted on Dash Gallery

chemopt

Optimizing Chemical Reactions with Deep Reinforcement Learning

chemtsv2

Refined and extended version of ChemTS

cloud-data-analysis-at-scale

[Course-2021] taught at Duke MIDS. This is also a Coursera Course that covers MLOps, ML Engineering and the foundations of Cloud Computing for Data Science.

cog

Containers for machine learning

composition-conditioned-crystal-gan

Composition-Conditioned Crystal GAN pytorch code

computational_chemistry

Files used in TMP Chem videos on computational chemistry

cookiecutter-data-science

A logical, reasonably standardized, but flexible project structure for doing and sharing data science work.

data-science-stack-cookiecutter

🐳📊🤓Cookiecutter template to launch an awesome dockerized Data Science toolstack (incl. Jupyster, Superset, Postgres, Minio, AirFlow & API Star)

data-science-template

Template for a data science project

database

testing

dataloader

The merlin dataloader lets you rapidly load tabular data for training deep leaning models with TensorFlow, PyTorch or JAX

deelig

Binding Affinity Prediction using Deep learning models

deep-molecular-optimization

Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer

deepchem

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

deepmind-research

This repository contains implementations and illustrative code to accompany DeepMind publications

deepneuralnet-qsar

deepo

Set up deep learning environment in a single command line.

deeppurpose

A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)

deepreplay

Deep Replay - Generate visualizations as in my "Hyper-parameters in Action!" series!

deepsmiles

DeepSMILES - A variant of SMILES for use in machine-learning

deepworks

A collection of Deep Learning projects and resources

devconatiner

Personal Devcontainer

develop

dgl-lifesci

Python package for graph neural networks in chemistry and biology

discbio

A user-friendly R pipeline for biomarker discovery in single-cell transcriptomics

dmol-book

Deep learning for molecules and materials book