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3dfp

alogos

Grammar-guided genetic programming (G3P)

autoband

Auto-Band: Automated Machine Learning using Bandit-Based Optimization

automl_survey

automlc

AutoML for Multi-Label Classification

awesome-explainable-graph-reasoning

A collection of research papers and software related to explainability in graph machine learning.

banco-de-precos

banco-de-precos

bayesherg

BayeshERG Official Repository

cardiotox

cdrug

This is a CDRUG standard alone package

comp_life_sciences_2023

confgf

Implementation of Learning Gradient Fields for Molecular Conformation Generation (ICML 2021).

consurf-standalone

Stand Alone version of ConSurf with detailed tutorial - (installation + database + usage)

context-aware-clustering

Context-aware clustering of mixed/categorical data using word embeddings from Stanford's GloVe and t-SNE (for dimensionality reduction) with the k-means clustering algorithm. This serves as the code and implementation for the paper: Context-aware Clustering using Glove and k-Means

csmlc

Cost-Sensitive Multi-Label Classification

custodipaper

cv

Stratified cross-validation for multi-label classification

dag-evaluate

A generalization of the scikit-learn pipeline. Can evaluate directed graphs.

deepchem

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

deepdl

deepspeed

DeepSpeed is a deep learning optimization library that makes distributed training and inference easy, efficient, and effective.

dl4chem-geometry

e3fp

3D molecular fingerprints

ecada_2024

Code and data for paper published at ECADA@GECCO 2024

epochx

EpochX

geom

GEOM: Energy-annotated molecular conformations

geomol

hclustvar

A package for hierarchical clustering of mixed variables: numeric and/or categorical

ikea_beta_benchmark

impute-metabolomics

Imputation performances