MusenZhou

OpenBB

Investment Research for Everyone, Everywhere.

pykan

Kolmogorov Arnold Networks

dgl

Python package built to ease deep learning on graph, on top of existing DL frameworks.

Ice

Powerful menu bar manager for macOS

HEBO

Bayesian optimisation & Reinforcement Learning library developped by Huawei Noah's Ark Lab

seek-tune

An implementation of Shazam's song recognition algorithm.

awesome-equivariant-network

Paper list for equivariant neural network

selfies

Robust representation of semantically constrained graphs, in particular for molecules in chemistry

papers-for-molecular-design-using-DL

List of Molecular and Material design using Generative AI and Deep Learning

set_transformer

Pytorch implementation of set transformer

gt4sd-core

GT4SD, an open-source library to accelerate hypothesis generation in the scientific discovery process.

REINVENT4

AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.

bofire

Experimental design and (multi-objective) bayesian optimization.

gauche

A Library for Gaussian Processes in Chemistry

Clapeyron.jl

Clapeyron provides a framework for the development and use of fluid-thermodynamic models, including SAFT, cubic, activity, multi-parameter, and COSMO-SAC.

MolPipeline

A Python package for processing molecules with RDKit in scikit-learn

yeast-GEM

The consensus GEM for Saccharomyces cerevisiae

SyntheMol

Combinatorial antibiotic generation

HydraGNN

Distributed PyTorch implementation of multi-headed graph convolutional neural networks

lightweight-registration

paretoset

Compute the Pareto (non-dominated) set, i.e., skyline operator/query.

usearch-molecules

Searching for structural similarities across billions of molecules in milliseconds

chemfunc

Useful functions for working with small molecules

atlas

A brain for self-driving laboratories

MolFrag

Obtain and organize all feasible fragmentation of molecular methods

ACGCN

ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)

lsfml

Enabling late-stage drug diversification by high-throughput experimentation with geometric deep learning

QSAR-activity-cliff-experiments

Exploring QSAR Models for Activity-Cliff Prediction

solvmate

Properties-to-molecules-Inverse-Mapping

Mapping properties to molecules in QM7-X