A multi-objective RL pipeline with a pretrained LSTM generates covalent inhibitor candidates for EGFR and ACHE, rediscovering known inhibitors and spontaneously creating novel warhead motifs absent from training data but supported by independent literature.
MolGraph: A Python package for the implementation of molecular graphs and graph neural networks with TensorFlow and Keras
1 Pith paper cite this work. Polarity classification is still indexing.
1
Pith paper citing it
fields
cs.LG 1years
2026 1verdicts
UNVERDICTED 1representative citing papers
citing papers explorer
-
Multi-Objective Reinforcement Learning for Generating Covalent Inhibitor Candidates
A multi-objective RL pipeline with a pretrained LSTM generates covalent inhibitor candidates for EGFR and ACHE, rediscovering known inhibitors and spontaneously creating novel warhead motifs absent from training data but supported by independent literature.