futianfan

clinical-trial-outcome-prediction

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

reinforced-genetic-algorithm

Structure-based Drug Design; Reinforcement Learning and Genetic Algorithm

DST

(differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)

MIMOSA

MIMOSA: Multi-constraint Molecule Sampling for Molecule Optimization (AAAI 21')

CORE

CORE: Automatic Molecule Optimization using Copy & Refine Strategy (AAAI 2020)

GenoCraft

GenoCraft: A Comprehensive, User-Friendly Web-Based Platform for High-Throughput Omics Data Analysis and Visualization

dictionary

PEARL

deep prototype learning for EHR data

liGAN

MOLER

MOLER: Incorporate Molecule-Level Reward to Enhance Deep Generative Model for Molecule Optimization

alphaMOL

molecule optimization; drug discovery;

DeepPurpose_Data

FusionRetro

[ICML 2023] FusionRetro: Molecule Representation Fusion via In-Context Learning for Retrosynthetic Planning

guacamol_tdc

tdc leaderboard

hint_extend

pygod

A Python Library for Graph Outlier Detection (Anomaly Detection)

clinical_trial_approval_prediction

clinical trial; clinical trial approval probability;

futianfan.github.io

HINT

LAGNN

[ICML 2022] Local Augmentation for Graph Neural Networks

misc

pointer-generator-reproduce

PRIME

PyHealth

A Deep Learning Python Toolkit for Healthcare Applications.

pyscreener

pythonic interface to virtual screening software

pytorch

Tensors and Dynamic neural networks in Python with strong GPU acceleration

SIPF

SPEAR

TDC

Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development

Uncertainty-Quantification-on-Clinical-Trial-Outcome-Prediction