Zizheng Zhang

Zizheng Zhang, Yuyang Liao, Chen Chen et al.

Iterative code generation with Large Language Models (LLMs) can be viewed as an optimization process guided by textual feedback. However, existing LLM self-correction methods predominantly operate in a stateless, trial-and-error manner akin to first-order search, failing to leverage past problem-solving experiences. To bridge this gap, we introduce TextBFGS, a Case-Based Reasoning (CBR) framework inspired by the Quasi-Newton optimization method. Instead of retrieving raw, unstructured textual instances, TextBFGS maintains a dynamic Case Base of historical "Error-to-Operator" correction trajectories to approximate the semantic curvature (inverse Hessian matrix) of the task. Specifically, given a textual error feedback (the target problem), TextBFGS retrieves analogous historical correction patterns (Retrieve) and applies these abstract operators to refine the current code (Reuse/Revise). Furthermore, successful adaptations are continuously retained back into the Case Base (Retain), enabling a self-evolving system. Empirical evaluations on Python code optimization tasks (HumanEval, MBPP) demonstrate that TextBFGS significantly outperforms stateless baselines. It achieves superior pass rates with fewer model calls, establishing an efficient, experience-driven paradigm for LLM-based code optimization.

Parastoo Semnani, Mihail Bogojeski, Florian Bley et al.

The successful application of machine learning (ML) in catalyst design relies on high-quality and diverse data to ensure effective generalization to novel compositions, thereby aiding in catalyst discovery. However, due to complex interactions, catalyst design has long relied on trial-and-error, a costly and labor-intensive process leading to scarce data that is heavily biased towards undesired, low-yield catalysts. Despite the rise of ML in this field, most efforts have not focused on dealing with the challenges presented by such experimental data. To address these challenges, we introduce a robust machine learning and explainable AI (XAI) framework to accurately classify the catalytic yield of various compositions and identify the contributions of individual components. This framework combines a series of ML practices designed to handle the scarcity and imbalance of catalyst data. We apply the framework to classify the yield of various catalyst compositions in oxidative methane coupling, and use it to evaluate the performance of a range of ML models: tree-based models, logistic regression, support vector machines, and neural networks. These experiments demonstrate that the methods used in our framework lead to a significant improvement in the performance of all but one of the evaluated models. Additionally, the decision-making process of each ML model is analyzed by identifying the most important features for predicting catalyst performance using XAI methods. Our analysis found that XAI methods, providing class-aware explanations, such as Layer-wise Relevance Propagation, identified key components that contribute specifically to high-yield catalysts. These findings align with chemical intuition and existing literature, reinforcing their validity. We believe that such insights can assist chemists in the development and identification of novel catalysts with superior performance.