We benchmark on the community-standard Dalke NN dataset (1,000 high-similarity ChEMBL pairs) — the same dataset widely used by RDKit, CDK, and the academic MCS literature. Identical SMILES input, same ...

Learn machine learning from the ground up - using Python and a handful of fundamental tools. This repository contains a range of resources associated with the 2nd edition of the university textbook ...

Creative Commons (CC): This is a Creative Commons license. Attribution (BY): Credit must be given to the creator. Experiments in the physical chemistry laboratory often require moderately complex ...

Automated diagnosis of various retinal diseases based on fundus images can serve as an important clinical decision aid for curing vision loss. However, developing such an automated diagnostic solution ...

Generative Adversarial Networks (GAN) are becoming an alternative to Multiple-point Statistics (MPS) techniques to generate stochastic fields from training images. But a difficulty for all the ...