Remote Senior Scientist, Computational Materials & AI

Entegris; Beaver Brook (CT); On-site; USD 101,000 - 126,000; Full time

Benefits offered by this job

Health insurance

401(k) plan with employer match

Flexible work schedule

Paid holidays

Education assistance

Job summary

Entegris is seeking a Senior Scientist, Computational Materials Solutions to join the Digital Innovation Team. This remote role blends computational science with ML to accelerate MES research, guide experiments, and translate breakthroughs into scalable technologies for Molecular & Engineering Solutions.

You will collaborate with experimental scientists, engineers, and R&D leaders to design models, run simulations, and interpret results for materials design, processing, and product performance.

Qualifications

• MS or PhD in Chemistry, Materials Science, Physics, Engineering, or related field.
• Strong foundation in computational materials science, computational chemistry, molecular modeling, statistics, scientific computing, and simulation.
• Experience supporting research, experimentation, or early-stage technology development.
• Ability to connect computational results to physical or chemical mechanisms and translate those results into practical R&D decisions.
• Working knowledge of model verification, validation, uncertainty quantification, documentation, simulation data management, model reuse, and lifecycle governance.

Responsibilities

• Develop and apply molecular, statistical and computational, chemistry-informed solutions to investigate material behavior, process mechanisms, and guide materials design.
• Support MES product and technology development programs through AI/ML, predictive simulations, structure-property analysis, design-of-experiments support, optimization, and reusable computational workflows.
• Integrate simulation data, experimental results, and domain knowledge to support hypothesis generation, experiment prioritization, and model-based interpretation of R&D results.
• Perform model calibration, verification, validation, sensitivity analysis, and uncertainty quantification to build scientific confidence in computational recommendations.
• Translate computational outputs into actionable guidance for MES scientists, engineers, and leaders, including clear communication of assumptions, limitations, uncertainty, and decision implications.
• Build reusable solution libraries, workflows, documentation, and technical knowledge assets that can be applied across MES priorities and broader Materials Division R&D needs.
• Communicate modeling assumptions, results, and insights clearly to technical and non-technical stakeholders. Document methods and results in technical reports, internal publications, and knowledge repositories.

Skills

Python

Machine learning

Statistical analysis

Collaboration

Problem solving

Education

MS/PhD in Chemistry, Materials Science, Physics, Engineering

Tools

NumPy

pandas

scikit-learn

PyTorch

TensorFlow

Job description

Entegris is seeking a Senior Scientist, Computational Materials Solutions to join the Digital Innovation Team. This remote role blends computational science with ML to accelerate MES research, guide experiments, and translate breakthroughs into scalable technologies for Molecular & Engineering Solutions.

You will collaborate with experimental scientists, engineers, and R&D leaders to design models, run simulations, and interpret results for materials design, processing, and product performance.