Structured Personality Control and Adaptation for LLM Agents

Large Language Models (LLMs) are increasingly shaping human-computer interaction (HCI), from personalized assistants to social simulations. Beyond language competence, researchers are exploring whether LLMs can exhibit human-like characteristics that influence engagement, decision-making, and perceived realism. Personality, in particular, is critical, yet existing approaches often struggle to achieve both nuanced and adaptable expression. We present a framework that models LLM personality via Jungian psychological types, integrating three mechanisms: a dominant-auxiliary coordination mechanism for coherent core expression, a reinforcement-compensation mechanism for temporary adaptation to context, and a reflection mechanism that drives long-term personality evolution. This design allows the agent to maintain nuanced traits while dynamically adjusting to interaction demands and gradually updating its underlying structure. Personality alignment is evaluated using Myers-Briggs Type Indicator questionnaires and tested under diverse challenge scenarios as a preliminary structured assessment. Findings suggest that evolving, personality-aware LLMs can support coherent, context-sensitive interactions, enabling naturalistic agent design in HCI.

Learning Hierarchical Interaction for Accurate Molecular Property Prediction

Discovering molecules with desirable molecular properties, including ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) profiles, is of great importance in drug discovery. Existing approaches typically employ deep learning models, such as Graph Neural Networks (GNNs) and Transformers, to predict these molecular properties by learning from diverse chemical information. However, these models often fail to efficiently capture and utilize the hierarchical nature of molecular structures, and lack mechanisms for effective interaction among multi-level features. To address these limitations, we propose a Hierarchical Interaction Message Passing Mechanism, which serves as the foundation of our novel model, HimNet. Our method enables interaction-aware representation learning across atomic, motif, and molecular levels via hierarchical attention-guided message passing. This design allows HimNet to effectively balance global and local information, ensuring rich and task-relevant feature extraction for downstream property prediction tasks, such as Blood-Brain Barrier Permeability (BBBP). Extensive experiments on multiple benchmark datasets demonstrate that HimNet achieves the best or near-best performance in most molecular property prediction tasks. Furthermore, our method exhibits promising hierarchical interpretability, aligning well with chemical intuition on representative molecules. We believe that HimNet offers an accurate and efficient solution for molecular activity and ADMET property prediction, contributing significantly to advanced decision-making in the early stages of drug discovery.