Retrosynthetic planning seeks to connect a target molecule to commercially available starting materials through a multistep route. Classical planners construct such routes by iteratively applying single-step reaction models within a search procedure; constrained variants often require specialized algorithms or architectural changes.
arXiv:2606. 24184v1 Announce Type: new Abstract: Retrosynthetic planning seeks to connect a target molecule to commercially available starting materials through a multistep route.
arXiv:2610.16391v1 Announce Type: new Abstract: Multi-step retrosynthesis planning is often considered solved once a route to purchasable starting materials is found, but such a route should also be...
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: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:2606. 11256v1 Announce Type: cross Abstract: Designing molecules with target properties is most useful when candidate structures are accompanied by feasible synthetic routes.
arXiv:2610.07560v1 Announce Type: new Abstract: Goal-directed molecular design has advanced rapidly, yet a substantial proportion of designed molecules remain difficult to synthesize in practice, lim...
arXiv:2606. 04246v1 Announce Type: new Abstract: Automatic generation of RTL code for digital hardware designs remains challenging due to long-horizon reasoning, multi-step dependencies, and strict correctness constraints in Verilog and VHDL.
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.
The paper presents an agentic retrobiosynthesis framework that uses a learned frontier selection policy to guide multistep retrosynthesis in a deterministic biochemical engine. By fine‑tuning a Qwen2.5‑7B policy with LoRA, the authors achieve higher solve rates than traditional MCTS across several benchmarks, demonstrating that route‑supervised frontier selection can improve search efficiency without changing the underlying reaction model.
arXiv:2603. 12666v2 Announce Type: replace-cross Abstract: Retrosynthesis prediction aims to identify reactants that can synthesize a given product molecule.
arXiv:2608. 07454v1 Announce Type: cross Abstract: The total synthesis of a complex molecule is among the most demanding intellectual and experimental feats in chemistry: a chemist must plan many steps ahead for how to assemble simple building blocks into an intricate target, devise backup strategies, and anticipate procedural challenges.
arXiv:2608. 03501v1 Announce Type: new Abstract: AI for Research (AI4Research) leverages AI to automate and improve scientific workflows.