
The research focuses on discovering, designing, and developing computational frameworks and ML/DL models by integrating cutting-edge AI and computational approaches, striding forward in advancing both fundamental understanding and translational applications across biomolecular science and biomedicine.
DOMAIN ARCHITECTURE

CHEMISTRY · BIOCHEMISTRY · AI
METHODOLOGY MAP

COMPUTATIONAL BIOLOGY · CADD · ML
“The essence of my research vision is to transcend the complexity of our living systems to achieve a deep understanding of how molecular interactions, protein regulatory states, and cellular environments shape drug responses and biomolecular functions. Drawing on my interdisciplinary background in chemistry, biochemistry, and computer science, I aim to establish a convergence research framework by developing machine learning/deep learning models, methods, and frameworks that integrate molecular representation learning, multimodal biological data, biomolecular modeling, and physics-based simulations. By connecting computational innovation with biological insights, I aspire to unravel fundamental biological problems to advance mechanistic understanding that supports applications in structural and systems biology, and translate atomistic and molecular-scale discoveries toward improved therapeutic discovery and design for human health.”
CONVERGENCE RESEARCH APPROACH

INTEGRATION · COMPUTATIONAL MODELS · TRANSLATIONAL SOLUTIONS
DESIGN & DISCOVERY
Computational design and discovery of therapeutic molecules tailored to biological activities and targets.
MACHINE LEARNING
Developing molecular representations, graph neural networks, and deep learning for biological systems.
CADD & THERAPEUTICS
Structure-based and ligand-based virtual screening and pharmacological property optimization.
CHEM & BIO COMPUTING
Molecular chemistry computations and biomolecular interactions.
STRUCTURAL BIOLOGY
Protein structure analysis and conformational flexibility in cellular systems.
REPRESENT & INTERPRET
Multi-omics DL framework & Molecular representations for bioactivity prediction
Designs and develops computational frameworks and models to represent and interpret complex molecular and biological data.
DISCOVER & DESIGN
Anticancer discovery & Computational therapeutic design
Discovers and designs novel therapeutic and biological molecules to specific biological activities and targets.
UNDERSTAND & SIMULATE
Structural bioinformatics for molecular phenomena investigation
Simulates and models the structure, dynamics, and interactions of biomolecules to uncover molecular mechanisms and functions.
Designs and develops computational frameworks and models to represent and interpret complex molecular and biological data.
Discovers and designs novel therapeutic and biological molecules tailored to specific biological activities and targets.
Simulates and models the structure, dynamics, and interactions of biomolecules to uncover molecular mechanisms and functions.

Leveraging deep learning, multi-omics, and molecular modeling to discover novel therapeutics and predict clinical responses.
Track I · PROJECT 01
Develops advanced molecular representation learning techniques for deep learning models (e.g., graph neural networks) to improve property prediction and interpretation in anticancer drug development against kinase protein targets.
Track I · PROJECT 02
Designs and develops multimodal deep learning architectures that integrate multi-omics data (e.g., genomics, transcriptomics, and proteomics) to predict cell-line-specific cancer drug responses, including monotherapy and combination therapy, advancing personalized and precision medicine.
Track I · PROJECT 03
Develops an explainable AI model to predict adverse drug reactions in pediatric drug development by integrating chemical, pharmacological, and biological data, along with physics- and chemistry-based features. Accelerates the development of safer pediatric drugs and supports child-specific therapeutic strategies.
Track I · PROJECT 04
Leverages molecular docking and molecular dynamics simulations to discover, design, and optimize therapeutic small molecules aimed at enhancing bioactivity and targeting glypican-3 in liver cancer.

Integrating deep learning and atomistic simulations for biocatalyst optimization, thermostability, and environmental degradation.
Track II · PROJECT 01
Integrates deep learning with computational approaches, including molecular docking and molecular dynamics simulations, to identify promising MG8 variants and characterize the geometry and molecular interactions of the binding pocket under physiologically relevant conditions, with the goal of improving protein thermostability.
Track II · PROJECT 02
Leverages integrated deep learning and molecular dynamics simulations to predict potentially efficient DeHa2 variants (haloacid dehalogenase) and analyze the geometry and interactions of the binding pocket under real-world conditions, aimed at enhancing the degradation of toxic fluorinated and chlorinated organohalogen compounds.

Uncovering evolutionary conservation, structure-function relationships, and macromolecular complexes.
Track III · PROJECT 01
Leverages deep learning and molecular dynamics simulations to investigate the structure-function relationships of eukaryotic-like protein homologs in Asgard archaea. These integrated methods aim to uncover the evolutionary connections between archaeal and eukaryotic protein machineries, identifying conserved fundamental interactions that have persisted across evolution.
Co-Principal Investigator (Co-PI)
Developing a comprehensive AI platform integrating molecular graph representation, proteomics, and virtual screening to accelerate novel anticancer therapeutic discovery.
Grant Recipient
High-performance supercomputing credits on Thailand National Supercomputing Center (ThaiSC) for large-scale molecular modeling and deep learning.
Grant Recipient
High-performance computing resources supporting molecular dynamics simulations of cancer targets and protein complexes.

An interdisciplinary research group committed to transforming the dynamic landscapes of biomolecular science and biomedicine through cutting-edge AI and computational frameworks.

A high school student research team with a particular emphasis on Computational Biology, Computational Chemistry, and Artificial Intelligence.

ACADEMIC PARTNER // COLLAB.01

ACADEMIC PARTNER // COLLAB.02

ACADEMIC PARTNER // COLLAB.03

ACADEMIC PARTNER // COLLAB.04

ACADEMIC PARTNER // COLLAB.05

ACADEMIC PARTNER // COLLAB.06