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首頁_ABOUT
ABOUT US
Welcome to our website.
We are the Laboratory of Autonomous Molecule Design located at the Department of Chemistry, National Tsing Hua University.

Our research aims to discover novel quantum materials, spintronics, transition metal catalysts, and small molecule cancer drugs using the combination of Generative AI, Quantum Chemistry, and Synthetic Inorganic Chemistry.

首頁_RESEARCH
research

Our research bridges quantum chemistry (QC), machine learning (ML) and artificial intelligence (AI), and chemical understanding to solve the world’s most pressing problems: Energy supply and climate change. Our approaches build on the growing computing power to achieve Virtual High Throughput Screening (VHTS), which is complemented to the ample literature precedents to arrive at Property-constrained Deep Generative Models (pDGMs) for molecular design or is directly trained for Machine Learning (ML) Property Prediction. We further combine QC and ML to derive chemical understanding to foster comprehensions of chemical reactions and molecular design.

首頁_FOR OUR TEAM
FOR OUR TEAM

The talented and dedicated researchers on our team are our most valuable resource.
With these systems and close links with industrial partners, we innovate the future.

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