TrustMol: Trustworthy Inverse Molecular Design via Alignment with Molecular Dynamics

arXiv:2402.16930v1 Announce Type: cross
Abstract: Data-driven generation of molecules with desired properties, also known as inverse molecular design (IMD), has attracted significant attention in recent years. Despite the significant progress in the accuracy and diversity of solutions, existing IMD methods lag behind in terms of trustworthiness. The root issue is that the design process of these methods is increasingly more implicit and indirect, and this process is also isolated from the native forward process (NFP), the ground-truth function that models …

abstract accuracy alignment arxiv attention cs.lg data data-driven design diversity dynamics issue molecular dynamics molecules physics.chem-ph progress q-bio.qm solutions terms trustworthy type via