Haowei Ming

Zehua Zhao, Zhixian Huang, Junren Li et al.

Current benchmarks for evaluating the chemical reasoning capabilities of Large Language Models (LLMs) are limited by oversimplified tasks, lack of process-level evaluation, and misalignment with expert-level chemistry skills. To address these issues, we introduce SUPERChem, a benchmark of 500 expert-curated reasoning-intensive chemistry problems, covering diverse subfields and provided in both multimodal and text-only formats. Original content and an iterative curation pipeline eliminate flawed items and mitigate data contamination. Each problem is paired with an expert-authored solution path, enabling Reasoning Path Fidelity (RPF) scoring to evaluate reasoning quality beyond final-answer accuracy. Evaluations against a human baseline of 40.3% accuracy show that even the best-performing model, GPT-5 (High), reaches only 38.5%, followed closely by Gemini 2.5 Pro (37.9%) and DeepSeek-V3.1-Think (37.3%). SUPERChem elicits multi-step, multimodal reasoning, reveals model-dependent effects of visual information, and distinguishes high-fidelity reasoners from heuristic ones. By providing a challenging benchmark and a reliable evaluation framework, SUPERChem aims to facilitate the advancement of LLMs toward expert-level chemical intelligence. The dataset of the benchmark is available at https://huggingface.co/datasets/ZehuaZhao/SUPERChem.

Chenxu Wang, Haowei Ming, Jian He et al.

Accurate prediction of drug molecule solubility is crucial for therapeutic effectiveness and safety. Traditional methods often miss complex molecular structures, leading to inaccuracies. We introduce the YZS-Model, a deep learning framework integrating Graph Convolutional Networks (GCN), Transformer architectures, and Long Short-Term Memory (LSTM) networks to enhance prediction precision. GCNs excel at capturing intricate molecular topologies by modeling the relationships between atoms and bonds. Transformers, with their self-attention mechanisms, effectively identify long-range dependencies within molecules, capturing global interactions. LSTMs process sequential data, preserving long-term dependencies and integrating temporal information within molecular sequences. This multifaceted approach leverages the strengths of each component, resulting in a model that comprehensively understands and predicts molecular properties. Trained on 9,943 compounds and tested on an anticancer dataset, the YZS-Model achieved an $R^2$ of 0.59 and an RMSE of 0.57, outperforming benchmark models ($R^2$ of 0.52 and RMSE of 0.61). In an independent test, it demonstrated an RMSE of 1.05, improving accuracy by 45.9%. The integration of these deep learning techniques allows the YZS-Model to learn valuable features from complex data without predefined parameters, handle large datasets efficiently, and adapt to various molecular types. This comprehensive capability significantly improves predictive accuracy and model generalizability. Its precision in solubility predictions can expedite drug development by optimizing candidate selection, reducing costs, and enhancing efficiency. Our research underscores deep learning's transformative potential in pharmaceutical science, particularly for solubility prediction and drug design.