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aqml

Amons-based quantum machine learning for quantum chemistry

automaticlossweightingpytorch

PyTorch implementation of https://arxiv.org/abs/1705.07115 loss weighting

bayesian-neural-network-blogpost

Building a Bayesian deep learning classifier

bnmtf_ard

Python code for "Comparative Study of Inference Methods for Bayesian Nonnegative Matrix Factorisation", published at European Conference on Machine Learning and Principles and Practice of Knowledge Discovery in Databases (ECML PKDD 2017).

chembl_webresource_client

Official Python client for accessing ChEMBL API.

deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

dl-uncertainty

"What Uncertainties Do We Need in Bayesian Deep Learning for Computer Vision?", NIPS 2017 (unofficial code).

emogi

An explainable multi-omics graph integration method based on graph convolutional networks to predict cancer genes.

graphdg

Generative model for molecular distance geometry

groundhog

Library for implementing RNNs with Theano

knet.jl

Koç University deep learning framework.

multi-task-image-classification

Multi-task learning for image classification implemented in PyTorch.

multiplecomparisons

nonconformist

Python implementation of the conformal prediction framework.

paccmann

PaccMann training models

psikit

psi4+RDKit

pytorch-bayesiancnn

Bayesian Convolutional Neural Network with Variational Inference based on Bayes by Backprop in PyTorch.

syntalinker

Automatic Fragment Linking with Deep Conditional Transformer Neural Networks

test

test

uq_bnn

Uncertainty quantification using Bayesian neural networks in classification (MIDL 2018, CSDA)