A PyTorch Library for Multi-Task Learning

A professionally curated list of awesome Conformal Prediction videos, tutorials, books, papers, PhD and MSc theses, articles and open-source libraries.

A package to identify matched molecular pairs and use them to predict property changes.

Message Passing Neural Networks for Molecule Property Prediction

Uncertainty Quantification for Materials Property Prediction: a Benchmark Study

Drug discovery is a complex and resource-intensive process, often involving the synthesis and screening of large compound libraries

Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties

Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse

DataSAIL is a tool to split datasets while reducing information leakage.