About the Lab
The lab is hosted in the Department of Computer Science and Information Engineering at National Taiwan University, and applies computational methods to neurodegenerative and brain disorders such as Alzheimer’s and Parkinson’s disease.
Our lab integrates computational chemistry, pharmacometrics, metabolomics, and neuroscience to accelerate translational research in neurodegenerative and brain disorders, while exploring emerging quantum computing approaches for complex biomedical problems.
We investigate neurodegenerative diseases such as Alzheimer’s disease, Parkinson’s disease, frontotemporal dementia, and related movement disorders, spanning molecular mechanisms, biomarkers, and therapeutic strategies. A growing emphasis on metabolomics allows us to dissect metabolic pathway alterations and identify translational biomarkers that connect cellular dysfunction to patient-level phenotypes.
The lab is built around state-of-the-art computational chemistry, population pharmacokinetic/pharmacodynamic (PK/PD) modeling, metabolomics analytics, and data-driven regulatory science, enabling rational design and evaluation of novel interventions, including compounds such as YA-101 that modulate the synaptic N-methyl-D-aspartate (NMDA) receptor. In parallel, we are beginning to incorporate quantum-inspired and quantum computing methods to tackle high-dimensional molecular and systems-level problems that are difficult to address with classical computation alone.
Embedded in a tier-1 academic and clinical environment at National Taiwan University, the lab partners with international translational programs and biotech sponsors to move metabolomics- and computation-driven insights toward real-world patient impact. This ecosystem allows us to train the next generation of scientists in integrative pharmacometrics, metabolomics, and advanced computation, while delivering rigorous decision support for neurotherapeutic development globally.
Besides papers and public tools, the lab has run GreenN (SAS), the Searching, Assessment and Screening System for Safer Alternative Chemicals, since September 2021, commissioned by the Chemicals Administration of the Ministry of Environment. It helps companies assess the hazard and risk of a chemical, how closely it is regulated, and what it can be replaced with, supporting early-stage R&D decisions and regulatory compliance; the project is ongoing. "AI-Powered Green Chemistry Diagnostic Advisor", built on that framework, received a Team Excellence Award at the Presidential Hackathon 2025 and the Special Award in the 2026 NTU Electrical Engineering Class of 1975 Alumni Endowed Award for Technology Research Innovation.
Since the lab was founded in 2006 it has published 113 journal articles, 44 of them since 2020, together with 98 conference papers and 45 patents. We maintain eight public services under cmdm.tw -- among them 3Omics, Lipidpedia, CypRules, GC2MS, Chromaligner and PITracer -- all open to external researchers. The lab currently has 38 members and 97 alumni.