SEISMO: Explanation-Aware, Trajectory-Conditioned LLM Agents for Sample-Efficient Molecular Optimisation
Read the original on arXiv AI →The Flow has not summarised this story yet — read it at arXiv AI.
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arXiv:2608.22967v1 Announce Type: new Abstract: Practical molecular inverse design is rarely a one-shot generation problem; it often takes the form of closed-loop candidate-pool enrichment, where und...
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:2607. 19044v1 Announce Type: new Abstract: Leveraging large language models (LLMs) for molecular generation has shown remarkable potential in chemical and drug design.
arXiv:2606. 02386v1 Announce Type: new Abstract: Protein language models (PLMs) are passive oracles: they generate sequences in a single forward pass with no mechanism to consult external biophysical feedback or redirect generation when a candidate violates thermodynamic or structural constraints.
arXiv:2607. 28437v1 Announce Type: new Abstract: Molecular optimization is commonly performed under a limited oracle budget, which makes deciding what to evaluate as important as deciding what to generate.
The paper introduces an LLM-as-a-Judge framework for evaluating the outputs of an agentic drug discovery assistant, ChatInvent, deployed at AstraZeneca. It defines four quality dimensions—Completeness, Relevancy, Structural Clarity, and Scope Adherence—alongside deterministic Tool Call Correctness checks, and validates the judge against five expert annotators. After optimizing the best-performing judge with few-shot demonstrations, alignment with human majority votes improves from 0.80 to 0.86, and the framework reveals that informal question phrasing does not degrade output quality.