Key Responsibilities: 

• This position will be a part of existing Molecular Modeling & Simulation (MoMS) team based in Entegris Taiwan Technology Center (TTC) reporting to Advanced Innovation & Technology group under The Office of Chief Strategy Officer. 

• Support projects in DFT/MD modeling & simulation, data modeling with AI/ML, material informatics, etc.. 

• Work with the team to generate DFT training sets to fine-tune the Machine Learning Interatomic Potential (MLIP) for Molecular Dynamics (MD) modeling & simulation. 

• Work with the team to evaluate and introduce Generative AI tools for molecular design. 

• Work with the team to evaluate and introduce AI/ML tools for retrosynthesis analysis and route planning. 

Requirements: 

• M.S. / Ph.D. in Chemistry, Materials Science, Chemical Engineering, Physics, or a related field of study specializing in computational chemistry and/or molecular dynamics (MD, MLIP, DFT, DFTB etc.). 

• Familiarity with LINUX environments and at least one of the following modeling & simulation tools (LAMMPS, GROMACS, Quantum ESPRESSO, CP2K, VASP, xTB, COSMO-RS/SAC, etc.). 

• Knowledge of open-source AI tools for material development (ChemProp, MLIP, FM4M, AiZynthFinder etc.) as well as other state-of-the-art AI/ML algorithms/architectures (Transformer, Message-passing, Self-attention...). 

• Coding skills (Python or C/C++. Python preferred) to develop code for AI/ML applications within various projects (MD modeling & simulation, data modeling, material informatics, etc.). 

• Knowledge/Experiences in molecular design, retrosynthesis, data modeling or material informatics is a plus.