sladem-tox

manim

Animation engine for explanatory math videos

pi-hole

A black hole for Internet advertisements

Probabilistic-Programming-and-Bayesian-Methods-for-Hackers

aka "Bayesian Methods for Hackers": An introduction to Bayesian methods + probabilistic programming with a computation/understanding-first, mathematics-second point of view. All in pure Python ;)

shap

A game theoretic approach to explain the output of any machine learning model.

lime

Lime: Explaining the predictions of any machine learning classifier

machine-learning

Content for Udacity's Machine Learning curriculum

github-profile-views-counter

It counts how many times your GitHub profile has been viewed. Free cloud micro-service.

pretrain-gnns

Strategies for Pre-training Graph Neural Networks

teachopencadd

TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data

GraphINVENT

Graph neural networks for molecular design.

asciiMol

Curses based ASCII molecule viewer for terminals.

gnn-project

A Graph Neural Network project on HIV data

Deep-Drug-Coder

A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at AstraZeneca.

k-gnn

Source code for our AAAI paper "Weisfeiler and Leman Go Neural: Higher-order Graph Neural Networks".

cheminformatics

Facilitates searching, screening, and organizing large chemical databases

3DInfomax

Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.

AMPL

The ATOM Modeling PipeLine (AMPL) is an open-source, modular, extensible software pipeline for building and sharing models to advance in silico drug discovery.

datawarrior

Interactive data analysis and visualisation with chemical intelligence

did-it-spill

Check if you have training samples in your test set

scikit-chem

A high level cheminformatics package for the Scientific Python stack, built on RDKit.

eccpy

ECCpy is a program for EC50 calculation in python.

kmeans

K-means clustering

elembert

PyHillFit

Code to load and fit dose response curves in a Bayesian inference framework

ESMIL

An embarrassingly simple approach to neural multiple instance classification

why

The book of why

LD50

The package is used to calculate median lethal dose/concentration, LD50/LC50.

AnkiDecks

ANKI decks relevant to Sydney University Medical Science & Pharmacology programs

gmtames

A grouped multitask deep learning approach for the prediction of strain-specific Ames mutagenicity

CATMOS