Zeolites are crystalline porous materials that have been widely utilized in petrochemical industries as well as sustainable chemistry areas. Synthesis of zeolites often requires small molecules termed Organic Structure Directing Agents (OSDAs), which are critical in forming the porous structure. Molecule generation models can aid the design of OSDAs, but they are limited by single functionality and lack of interactivity. Meanwhile, large language models (LLMs) such as GPT-4, as general-purpose artificial intelligence systems, excel in instruction comprehension, logical reasoning, and interactive communication. However, LLMs lack in-depth chemistry knowledge and first-principle computation capabilities, resulting in uncontrollable outcomes even after fine-tuning. In this paper, we propose OSDA Agent, an interactive OSDA design framework that leverages LLMs as the brain, coupled with computational chemistry tools. The OSDA Agent consists of three main components: the Actor, responsible for generating potential OSDA structures; the Evaluator, which assesses and scores the generated OSDAs using computational chemistry tools; and the Self-reflector, which produces reflective summaries based on the Evaluator's feedback to refine the Actor's subsequent outputs. Experiments on representative zeolite frameworks show the generation-evaluation-reflection-refinement workflow can perform de novo design of OSDAs with superior generation quality than the pure LLM model, generating candidates consistent with experimentally validated OSDAs and optimizing known OSDAs.

Since the late 1980s, temporal difference (TD) learning has dominated the research area of policy evaluation algorithms. However, the demand for the avoidance of TD defects, such as low data-efficiency and divergence in off-policy learning, has inspired the studies of a large number of novel TD-based approaches. Gradient-based and least-squares-based algorithms comprise the major part of these new approaches. This paper aims to combine advantages of these two categories to derive an efficient policy evaluation algorithm with O( n2) per-time-step runtime complexity. The least-squares-based framework is adopted, and the gradient correction is used to improve convergence performance. This paper begins with the revision of a previous O( n3) batch algorithm, least-squares TD with a gradient correction (LS-TDC) to regularize the parameter vector. Based on the recursive least-squares technique, an O( n2) counterpart of LS-TDC called RC is proposed. To increase data efficiency, we generalize RC with eligibility traces. An off-policy extension is also proposed based on importance sampling. In addition, the convergence analysis for RC as well as LS-TDC is given. The empirical results in both on-policy and off-policy benchmarks show that RC has a higher estimation accuracy than that of RLSTD and a significantly lower runtime complexity than that of LSTDC.