AdaMR: Adaptable Molecular Representation for Unified Pre-training Strategy

arXiv:2401.06166v2 Announce Type: replace-cross
Abstract: We propose Adjustable Molecular Representation (AdaMR), a new large-scale uniform pre-training strategy for small-molecule drugs, as a novel unified pre-training strategy. AdaMR utilizes a granularity-adjustable molecular encoding strategy, which is accomplished through a pre-training job termed molecular canonicalization, setting it apart from recent large-scale molecular models. This adaptability in granularity enriches the model's learning capability at multiple levels and improves its performance in multi-task scenarios. Specifically, the substructure-level molecular representation preserves information about specific atom …

abstract arxiv cs.ai cs.lg drugs encoding job novel pre-training q-bio.bm representation scale small strategy through training type uniform