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torchchem

An experimental repo for experimenting with PyTorch models

torchdatasets

Extra datasets for torch

torchdrug

A powerful and flexible machine learning platform for drug discovery

torchmd

End-To-End Molecular Dynamics (MD) Engine using PyTorch

torchopt

R implementation of advanced optimizers for torch

torchx

TorchX is a universal job launcher for PyTorch applications. TorchX is designed to have fast iteration time for training/research and support for E2E production ML pipelines when you're ready.

torsiflex

A program for the conformational search in flexible acyclic molecules

torsional-diffusion

Implementation of Torsional Diffusion for Molecular Conformer Generation

torsional-strain

tox-cnn

Python-based tool for in vitro screening of drug-induced toxicity

tox21

My copy of the Tox21 dataset

tox21-web-app

tox21_conformal

tox21_cs221

Modeling and prediction of drug toxicity from chemical structure

tox21_toxicity_prediction

Predicting compound toxicity using DeepChem and the Tox21 dataset

tox21baseline

mirror of https://spotlite.nih.gov/opensource/tox21baseline.git

toxaicity

toxboot

Bootstrap Methods for ToxCast High Throughput Screening Data

toxcast-data-analysis-for-liver-toxicity

toxcast_rosiglitazone_troglitazone_ebtc_analysis

Differential analysis of Toxcast results for drug pair with different levels of liver toxicity - Troglitazone (mostDILI) vs Rosiglitazone Maleate (lessDILI)

toxcast_valueeval_for_ml_modeling_dili_ebtc_analysis

Evaluation of value added by Toxcast assay "read-outs" to prediction of DILI/hepatoxicity class of pharmaceutical drugs

toxdl

ToxDL: Toxicity predictor with deep learning

toxeval

The toxEval R-package includes a set of functions to analyze, visualize, and organize measured concentration data as it relates to chosen biological effects benchmarks. See http://usgs-r.github.io/toxEval for more details

toxibtl

Code for paper "ToxIBTL: prediction of peptide toxicity based on information bottleneck and transfer learning"

toxicity

toxicity-classification

toxicity-classification-1

https://www.kaggle.com/c/jigsaw-unintended-bias-in-toxicity-classification

toxicity-prediction

Collection of machine learning models for predicting toxicity of molecules

toxicity-prediction-gcn

A Graph convolution neural network based toxicity prediction, project of SJTU-CS410 Artificial Intelligence(B),2020 Fall

toxicitymodel

Computational hazard assessment of MeOx nanoparticle toxicity using machine learning