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9 search results found

Deepecg ⭐ 187

ECG classification programs based on ML/DL methods

Graphkit Learn ⭐ 107

A python package for graph kernels, graph edit distances, and graph pre-image problem.

Lstm_chem ⭐ 91

Implementation of the paper - Generative Recurrent Networks for De Novo Drug Design.

DeepMol: A Machine and Deep Learning Framework for Computational Chemistry

Resemble ⭐ 17

resemble is an R package which implements functions dedicated to non-linear modelling of complex spectroscopy data

Organic Chemistry Reaction Prediction Using Nmt ⭐ 13

organic chemistry reaction prediction using NMT with Attention

Xaibench_tf ⭐ 12

Supporting models and data to doi 10.1021/acs.jcim.1c01163

2021 Icyp Mfe ⭐ 10

Source code and data of the paper entitled "iCYP-MFE: Identifying Human Cytochrome P450 Inhibitors using Multi-task Learning and Molecular Fingerprint-embedded Encoding"

Paccmann_gp ⭐ 7

PyTorch/skopt based implementation of Bayesian optimization with Gaussian processes - build to optimize latent spaces of VAEs to generate molecules with desired properties

RefDNN: a reference drug based neural network for more accurate prediction of anticancer drug resistance (Scientific Reports)

2020 Dili Cnn Mfe ⭐ 5

Source code and data of the paper entitled "Predicting Drug-Induced Liver Injury Using Convolutional Neural Network and Molecular Fingerprint-Embedded Features"

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