Structure-aware generation of drug-like molecules

no code implementations • 7 Nov 2021 • Pavol Drotár, Arian Rokkum Jamasb, Ben Day, Cătălina Cangea, Pietro Liò

Molecules are built atom-by-atom inside pockets, guided by structural information from crystallographic data.

On Graph Neural Network Ensembles for Large-Scale Molecular Property Prediction

1 code implementation • 29 Jun 2021 • Edward Elson Kosasih, Joaquin Cabezas, Xavier Sumba, Piotr Bielak, Kamil Tagowski, Kelvin Idanwekhai, Benedict Aaron Tjandra, Arian Rokkum Jamasb

In order to advance large-scale graph machine learning, the Open Graph Benchmark Large Scale Challenge (OGB-LSC) was proposed at the KDD Cup 2021.

Active Learning Molecular Property Prediction +1