UEG/interface

ChemFIE-SA is a BERT-like sequence classifier for predicting synthesis accessibility given a SELFIES string of a compound, fine-tuned from gbyuvd/chemselfies-base-bertmlm on DeepSA's expanded dataset from Wang et al. 2023.

This model is a BERT-like sequence classifier for 221 human protein drug targets, fine-tuned from gbyuvd/chemselfies-base-bertmlm on a dataset derived ChemBL34 (Zdrazil et al. 2023). It predicts potential drug targets using chemical structures represented as SELFIES (Self-Referencing Embedded…

Directed message passing neural networks for property prediction of molecules and reactions with uncertainty and interpretation.

Another list focuses on Python stuff related to Chemistry.