gihanpanapitiya Goto Github PK

awesome-pretrain-on-molecules

[IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models

awsemmd_script

deepttc

DeepTTC: a transformer-based model for predicting cancer drug response

doa

drpreter

DRPreter: Interpretable Anticancer Drug Response Prediction Using Knowledge-Guided Graph Neural Networks and Transformer

drugcell

A visible neural network model for drug response prediction

fireball-create

Compute the Fireball interatomic interactions

fireball-lightning

Post-processing tool for Fireball electronic density

fireball-master

Master repository for most of the sources

gihanpanapitiya.github.io

graphdrp

hidra

HiDRA

llm

machine_learning_basics

materials-property-prediction

A collection of scripts and notebooks for materials property prediction using machine learning.

mol2feats

paccmann_datasets

pytoda - PaccMann PyTorch Dataset Classes. Read the docs: https://paccmann.github.io/paccmann_datasets/

paccmann_mca

PyTorch implementation of bimodal neural networks for drug-cell (pharmarcogenomics) and drug-protein (proteochemometrics) interaction prediction

papers-for-molecular-design-using-dl

List of molecular design using Generative AI and Deep Learning

plier

Pathway-Level Information Extractor (PLIER): a generative model for gene expression data

qe_bands

random_substitution

Some tools to generate randomly substituted molecular/crystal systems

solubility-prediction-paper

supervisor

A fork of the Candle Supervisor

swnet

Core code for the paper "A deep learning model for drug response prediction from cancer genomic signatures and compound chemical structures"

tight-binding-gnr-fortran

tight-binding-gnr-matlab

tools