arXiv:2602. 13136v2 Announce Type: replace Abstract: Template-free retrosynthesis methods treat the task as black-box sequence generation, limiting learning efficiency, while semi-template approaches rely on rigid reaction libraries that constrain generalization.
arXiv:2608. 14076v1 Announce Type: cross Abstract: Transition-state (TS) structures define the energetic barriers and mechanistic pathways of elementary chemical reactions, yet their identification remains computationally demanding because conventional saddle-point searches require expensive quantum-mechanical calculations.
arXiv:2608. 16111v1 Announce Type: cross Abstract: Retrosynthesis is a cornerstone of drug discovery and organic synthesis.
arXiv:2607. 04688v1 Announce Type: cross Abstract: Synthesis planning aiming to find pathways of reactions for a target molecule is one of the most important and challenging tasks in drug discovery.
arXiv:2607. 12771v1 Announce Type: new Abstract: Reaction mechanisms consist of the step-by-step sequences of elementary reactions that explain chemical transformations.
arXiv:2606. 07181v1 Announce Type: cross Abstract: Single-step retrosynthesis needs both accurate first-ranked suggestions and candidate lists that are rich enough for downstream selection.
arXiv:2607. 14512v1 Announce Type: new Abstract: Multi-step retrosynthesis planning seeks to decompose a target molecule into commercially available building blocks through a sequence of feasible reactions.
arXiv:2602. 03554v2 Announce Type: replace-cross Abstract: Recent progress has expanded the use of large language models (LLMs) in drug discovery, including synthesis planning.
arXiv:2608. 06259v1 Announce Type: new Abstract: Reaction yield prediction remains challenging because labeled data are scarce and reaction space is both combinatorially large and sparsely populated, limiting the generalization of existing reaction representations.
arXiv:2607. 17033v1 Announce Type: new Abstract: Forecasting the outcomes of transition-metal-catalyzed reactions is notoriously complex due to the interplay of diverse physical and chemical variables.
arXiv:2603. 12666v2 Announce Type: replace-cross Abstract: Retrosynthesis prediction aims to identify reactants that can synthesize a given product molecule.
arXiv:2501. 12434v3 Announce Type: replace-cross Abstract: Motivation: Retrosynthesis plays a crucial role in organic synthesis and drug discovery, focusing on identifying a set of reactants capable of synthesizing a target product molecule.
arXiv:2605. 15354v2 Announce Type: replace Abstract: Despite the success of foundation models in language and vision, molecular graph generation still lacks a unified framework for heterogeneous design tasks with reliable controllability.