Hengxing Cai

Author directory

2026

Molecular property prediction is fundamental to drug discovery and materials science, yet existing models suffer from limited interpretability and poor cross-task generalization. Without explainable chemical rationales, accurate predictions alone are insufficient for guiding costly downstream experiments. We propose MppReasoner, a multimodal large language model that incorporates verifiable chemical reasoning for molecular property prediction. Built on Qwen2.5-VL-7B-Instruct, MppReasoner integrates 2D molecular images with SMILES strings through a two-stage training strategy: supervised fine-tuning (SFT) on 16,000 expert-guided reasoning trajectories, followed by Reinforcement Learning from Principle-Guided Rewards (RLPGR). RLPGR applies rule-based rewards verified by RDKit to evaluate chemical principle usage, structural analysis, and logical consistency, providing objective feedback without human preference labels. Experiments across 8 benchmark datasets show that MppReasoner outperforms the strongest baseline by 2.95% and 5.49% on in-distribution and out-of-distribution tasks, respectively. Beyond predictive accuracy, MppReasoner generates chemically grounded reasoning traces, with expert evaluation confirming high reasoning quality across three assessed dimensions. Code is available at https://github.com/Jesse-zjx/MPPReasoner.

2025

Recent breakthroughs in Large Language Models (LLMs) have revolutionized scientific literature analysis. However, existing benchmarks fail to adequately evaluate the proficiency of LLMs in this domain, particularly in scenarios requiring higher-level abilities beyond mere memorization and the handling of multimodal data.In response to this gap, we introduce SciAssess, a benchmark specifically designed for the comprehensive evaluation of LLMs in scientific literature analysis. It aims to thoroughly assess the efficacy of LLMs by evaluating their capabilities in Memorization (L1), Comprehension (L2), and Analysis & Reasoning (L3). It encompasses a variety of tasks drawn from diverse scientific fields, including biology, chemistry, material, and medicine.To ensure the reliability of SciAssess, rigorous quality control measures have been implemented, ensuring accuracy, anonymization, and compliance with copyright standards. SciAssess evaluates 11 LLMs, highlighting their strengths and areas for improvement. We hope this evaluation supports the ongoing development of LLM applications in scientific literature analysis.SciAssess and its resources are available at https://github.com/sci-assess/SciAssess.
Unmanned Aerial Vehicle (UAV) Vision-and-Language Navigation (VLN) is vital for applications such as disaster response, logistics delivery, and urban inspection. However, existing methods often struggle with insufficient multimodal fusion, weak generalization, and poor interpretability. To address these challenges, we propose FlightGPT, a novel UAV VLN framework built upon Vision-Language Models (VLMs) with powerful multimodal perception capabilities. We design a two-stage training pipeline: first, Supervised Fine-Tuning (SFT) using high-quality demonstrations to improve initialization and structured reasoning; then, Group Relative Policy Optimization (GRPO) algorithm, guided by a composite reward that considers goal accuracy, reasoning quality, and format compliance, to enhance generalization and adaptability. Furthermore, FlightGPT introduces a Chain-of-Thought (CoT)-based reasoning mechanism to improve decision interpretability. Extensive experiments on the city-scale dataset CityNav demonstrate that FlightGPT achieves state-of-the-art performance across all scenarios, with a 9.22% higher success rate than the strongest baseline in unseen environments. Our implementation is publicly available.

2022

With the widespread popularisation of intelligent technology, task-based dialogue systems (TOD) are increasingly being applied to a wide variety of practical scenarios. As the key tasks in dialogue systems, named entity recognition and slot filling play a crucial role in the completeness and accuracy of information extraction. This paper is an evaluation paper for Sere-TOD 2022 Workshop challenge (Track 1 Information extraction from dialog transcripts). We proposed a multi-model fusion approach based on GlobalPointer, combined with some optimisation tricks, finally achieved an entity F1 of 60.73, an entity-slot-value triple F1 of 56, and an average F1 of 58.37, and got the highest score in SereTOD 2022 Workshop challenge