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awesome-python

A curated list of awesome Python frameworks, libraries and software.

basic-multi-task-learning

This is a repository for Multi-task learning with toy data in Pytorch and Tensorflow

chienn

chiro

Public Implementation of ChIRo from "Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations"

clinical-trial-outcome-prediction

benchmark dataset and Deep learning method (Hierarchical Interaction Network, HINT) for clinical trial approval probability prediction, accepted by Cell Patterns 2022.

computational-adme

course-v3

The 3rd edition of course.fast.ai

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

example-code

Example code for the book Fluent Python, 1st Edition (O'Reilly, 2015)

fastai

The fastai deep learning library

gnn_base_model

copy from A201 before winter vocation

gsn

Official repository for the paper "Improving Graph Neural Network Expressivity via Subgraph Isomorphism Counting" (TPAMI'22) https://arxiv.org/abs/2006.09252

handson-ml2

A series of Jupyter notebooks that walk you through the fundamentals of Machine Learning and Deep Learning in Python using Scikit-Learn, Keras and TensorFlow 2.

lib-invent

lib-invent-dataset

mat

The official implementation of the Molecule Attention Transformer.

ml-ensemble-docking

Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning

mmpdb_v3.1

A package to identify matched molecular pairs and use them to predict property changes.

mol2vec

Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures

molpmofit

multi-task-learning-example-pytorch

nmp_qc

Neural Message Passing for Computer Vision

paddlehelix

Bio-Computing Platform Featuring Large-Scale Representation Learning and Multi-Task Deep Learning “螺旋桨”生物计算工具集

pcc

Resources for Python Crash Course, from No Starch Press.

pkasolver-data

Data repository for pkasolver

procare

ProCare: A Point Cloud Registration Approach to Align Protein Cavities

pumpkinbook

pycharm_git_temp

pydata-book

Materials and IPython notebooks for "Python for Data Analysis" by Wes McKinney, published by O'Reilly Media