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Enhanced Drug-drug Interaction Prediction Using Adaptive Knowledge Integration
Pengfei Liu, Jun Tao, Zhixiang Ren
Drug-drug interaction event (DDIE) prediction is crucial for preventing adverse reactions and ensuring optimal therapeutic outcomes. However, existing methods often face challenges…
A Multitask Large Reasoning Model for Molecular Science
Pengfei Liu, Shuang Ge, Jun Tao +6
Artificial intelligence in molecular science must move beyond pattern recognition toward chemically valid and interpretable reasoning. We present a task-adaptive large reasoning mo…
A Self-feedback Knowledge Elicitation Approach for Chemical Reaction Predictions
Pengfei Liu, Jun Tao, Zhixiang Ren
The task of chemical reaction predictions (CRPs) plays a pivotal role in advancing drug discovery and material science. However, its effectiveness is constrained by the vast and un…
A quantitative analysis of knowledge-learning preferences in large language models in molecular science
Pengfei Liu, Jun Tao, Zhixiang Ren
Deep learning has significantly advanced molecular modeling and design, enabling efficient understanding and discovery of novel molecules. In particular, large language models (LLM…