Senior Scientist, Modeling & Simulation (AI/ML)

Location: Zhudong, Hsinchu County, Taiwan

Company

hirify.global develops materials and solutions for semiconductor technologies.

What you will do

• Define technical problems and translate them into practical modeling and simulation projects with R&D staff, technologists, FAE teams, and external customers or users.
• Establish and develop atomistic, molecular, and data modeling solutions using DFT, DFTB, molecular dynamics, and other tools.
• Generate DFT training sets to fine-tune machine learning interatomic potentials for molecular dynamics modeling and simulation.
• Support the evaluation and introduction of AI-based tools for materials development.
• Internalize and standardize reusable project IP, including models, parameters, codes, procedures, formulas, calculations, backgrounds, and scenarios.

Requirements

• Good communication skills in both Mandarin and English.
• Ability to work collaboratively with stakeholders across diversified task forces.
• Basic understanding of semiconductor processes.
• M.S. or Ph.D. in Chemistry, Materials Science, Chemical Engineering, Physics, or a related field, specializing in computational chemistry and/or molecular dynamics such as MD, MLIP, DFT, or DFTB.
• Proficiency in establishing atomistic, molecular, or data models and simulations using commercial or open-source software.
• Familiarity with Linux environments and at least one modeling and simulation tool, including LAMMPS, GROMACS, Quantum ESPRESSO, CP2K, VASP, xTB, or COSMO-RS/SAC.
• Knowledge of open-source AI tools for materials development, including ChemProp, MLIP, FM4M, or AiZynthFinder, and state-of-the-art AI/ML architectures such as Transformers, message passing, or self-attention.
• Coding skills in Python or C/C++ for AI/ML applications in molecular dynamics, data modeling, material informatics, or related projects; Python is preferred.

Nice to have

• Knowledge or experience in molecular design, retrosynthesis, data modeling, or material informatics.

Culture & Benefits

• Collaborate with diverse internal stakeholders and external customers or users.
• Contribute to cross-functional technical task forces and shared modeling and simulation capabilities.
• Explore new modeling, simulation, AI, and materials-development technologies.
• Continuously improve models and modeling directions based on stakeholder feedback and needs.