Representing Molecules as Random Walks Over Interpretable Grammars

arXiv:2403.08147v1 Announce Type: new
Abstract: Recent research in molecular discovery has primarily been devoted to small, drug-like molecules, leaving many similarly important applications in material design without adequate technology. These applications often rely on more complex molecular structures with fewer examples that are carefully designed using known substructures. We propose a data-efficient and interpretable model for representing and reasoning over such molecules in terms of graph grammars that explicitly describe the hierarchical design space featuring motifs to be the design …

abstract applications arxiv cs.lg data design discovery examples material molecules q-bio.bm random research small technology type