Molecular AI

Junmo Kim • TEAM LEADER •

Dong-Hee Shin

[Website]

Young-Han Son

[Website]

Deok-Joong Lee

[Github]

Ji-Wung Han

[Github]

Hyeonyeong Nam

[Github]

📢 WE ARE LOOKING FOR A NEW MEMBER 📢

Top-priority hiring team at our lab

AI4Science research at diverse domains (not limited to drug discovery or material science)

Immediate openings

 ● ADME/T property prediction
 ● Mass spectrometry analysis & simulation

Ongoing researches

 ● material discovery
 ● semiconductor lithography
 ● physics-based modeling
 ● multi-objective optimization

Our research topics

ADME/T Prediction

● Property prediction across the entire drug development cycle

Related publications

[IJCAI’24] Dynamic Many-Objective Molecular Optimization: Unfolding Complexity with Objective Decomposition and Progressive Optimization (Long presentation, Top 2.2%)
[JBHI’24] FTMMR: Fusion Transformer for integrating Multiple Molecular Representations

Mass spectrum analysis

● Mass spectrometry analysis for in-vivo real-world drug discovery

Offline molecular optimization

● Molecular augmentation for offline optimization to resolve the time-consuming real-world experiments

Related publications

[ICML’25] Offline Model-based Optimization for Real-World Molecular Discovery

Computational lithography for semiconductor

● Mask optimization for semiconductor lithography
● Optical physics inspired neural kernel