研究內容

計算分子設計

• 電腦輔助藥物設計
• 人工智慧應用於藥物開發

代謝體學

• 生物標記偵測
• 精準醫學

量子計算

• 量子演算法應用於藥物探索與專利檢索
• 變分量子特徵求解器 (VQE) 計算分子性質
• 量子程式開發平台評估

醫學影像計算

• 影像式動作與運動症狀量化
• 帕金森氏症與運動障礙評估
• 臨床影像分析與影像轉換
• 半監督式學習應用於臨床影像判讀

AI Agent 系統

• 科學文獻分析與引證 Agent
• 法規與化學品風險評估自動化
• 檢索增強生成 (RAG) 知識庫建置
• 大型語言模型 (LLM) 應用於臨床評估

A robust and interpretable graph neural network-based protocol for predicting p-glycoprotein substrates

P-glycoprotein (P-gp), a key member of the ATP-binding cassette (ABC) transporter family, plays a significant role in drug absorption and distribution by binding to diverse xenobiotics and actively transporting them out of cells. Given P-gp’s widespread expression, including its critical presence at the blood–brain barrier, identifying whether a compound functions as a P-gp substrate or inhibitor is essential in drug development to evaluate its ability to penetrate the central nervous system.

A Clinical Breathomics Dataset

This study entailed a comprehensive GC-MS analysis conducted on 121 patient samples to generate a clinical breathomics dataset. Breath molecules, indicative of diverse conditions such as psychological and pathological states and the microbiome, were of particular interest due to their non-invasive nature.

DeePFAS: Deep-Learning-Enabled Rapid Annotation of PFAS: Enhancing Nontargeted Screening through Spectral Encoding and Latent Space Analysis

Detecting PFAS is challenging due to their diverse chemical structures, lack of standards, complex sample matrices, and the need for sensitive equipment to measure trace levels. Background contamination and the sheer number of PFAS further hinder the development of a universal detection method.

Advantages of two quantum programming platforms in quantum computing and quantum chemistry

Quantum computing is at the forefront of technological advancement and has the potential to revolutionize various fields, including quantum chemistry. Choosing an appropriate quantum programming language becomes critical as quantum education and research increase.

FastEval Parkinsonism: an instant deep learning–assisted video-based online system for Parkinsonian motor symptom evaluation

The Motor Disorder Society’s Unified Parkinson’s Disease Rating Scale (MDS-UPDRS) is designed to assess bradykinesia, the cardinal symptoms of Parkinson’s disease (PD). However, it cannot capture the all-day variability of bradykinesia outside the clinical environment.

Analyzing Generative AI and Machine Learning in Auto-Assessing Schizophrenia’s Negative Symptoms

Traditional assessments of schizophrenia’s negative symptoms rely on subjective and time- consuming psychiatric interviews. To provide more objective and efficient evaluations, this study examines the efficacy of an automated system utilizing generative AI (GenAI) and machine learning (ML) to assess negative symptoms of schizophrenia, including expression (EXP) and motivation and pleasure (MAP) domains.