Senior Scientist, Computational Materials Solutions

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

Benefits offered by this job

401(k) match

Health insurance

Flexible work schedule

11 paid holidays

Paid time off

Education assistance

Job summary

Entegris is seeking a Senior Scientist, Computational Materials Solutions to join our Digital Innovation Team in the Materials Solutions business. This remote role focuses on combining computational science, ML, and domain expertise to guide experimentation and translate research into scalable technologies.

You’ll collaborate with experimental scientists, engineers, and R&D leaders to develop actionable computational approaches, model materials, and support MES programs across the organization.

Qualifications

• MS or PhD in Chemistry, Materials Science, Physics, Engineering, or related field.
• Strong computational materials science and ML background.
• Experience supporting R&D or early-stage technology development.
• Ability to connect computational results to physical mechanisms.
• Experience with validation, uncertainty quantification, and data management.

Responsibilities

• Develop molecular, statistical, and computational solutions to study material behavior and design.
• Support MES programs via AI/ML, predictive simulations, and DoE support.
• Integrate simulation data with experiments to guide prioritization and interpretation.
• Perform calibration, verification, validation, and sensitivity analyses.
• Translate computational outputs into actionable guidance for scientists and leaders.
• Create reusable workflows, docs, and knowledge assets across MES priorities.
• Communicate modeling assumptions and results clearly to technical and non-technical stakeholders.

Skills

Python

NumPy

pandas

scikit-learn

PyTorch

TensorFlow

Mathematical modeling

Machine learning

Education

MS or PhD in Chemistry, Materials Science, Physics, Engineering, or related discipline

Job description

Senior Scientist, Computational Materials Solutions

Job Description

The Role

Entegris is currently seeking a Senior Scientist, Computational Materials Solutions to join our Digital Innovation Team in the Technology and Innovation organization within our Materials Solutions (MS) business. This position will be remote.

This role focuses on accelerating innovation by combining computational science, machine learning, and domain expertise to deepen scientific understanding, guide experimentation, and translate research breakthroughs into scalable technologies for Molecular & Engineering Solutions (MES) business unit. You will translate MES business and technology priorities into actionable computational approaches, including molecular and materials modeling, predictive simulation, statistical and hybrid methods, and scientific data analysis. You will work in close partnership with experimental scientists, engineers, R&D leaders, and cross-functional technology teams to develop solutions that inform materials design, process development, product performance, and next generation technologies. The ideal candidate brings deep quantitative rigor, curiosity-driven problem solving, and the ability to bridge theory, data, and experimentation.

What You’ll Do

• 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.

What We Seek

• M.S. or Ph.D. in Chemistry, Materials Science, Physics, Engineering, or related scientific discipline.


• 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.


• Hands‑on experience developing computational, simulation, or data‑driven solutions using Python and scientific libraries such as NumPy, pandas, scikit-learn, PyTorch, TensorFlow, or related tools.


• Strong collaboration, stakeholder‑management, and communication skills with the ability to present complex technical work clearly to scientific, engineering, and business audiences.

Preferred Qualifications

• 1-3 years of experience in materials science, chemistry, semiconductor, life sciences, energy, or advanced manufacturing R&D.


• Demonstrated success combining experimental data with modeling and AI to guide discovery or development.


• Experience with design-of-experiments (DoE), optimization, or Bayesian methods.


• Familiarity with visualization, notebooks, or technical storytelling for R&D audiences.


• Publications, patents, or significant internal research contributions.

Why Work at Entegris

Lead. Inspire. Innovate. Define Your Future.

Not everyone who works for a global company shares the same background, experiences and perspectives. We leverage the differences of our employees to bring new ideas to the table. Every employee throughout the company is encouraged to share input on projects and initiatives. Our decision-making process is truly a collaborative effort as we realize there are leaders at every level of the organization. We put our values at the core of how we operate as an organization — not just when it’s convenient, but in a lasting and meaningful way. We want the time and energy you spend here to have a positive impact on your life inside and outside of the office.

What We Offer

Our total rewards package goes above and beyond just a paycheck. Whether you’re looking to build your career, improve your health, or protect your wealth, we offer generous benefits to help you achieve your goals.

• Compensation: $100,500 - $125,500 per year range with actual pay dependent on candidate overall skills for the role


• Generous 401(K) plan with an impressive employer match


• Excellent health, dental and vision insurance packages to fit your needs


• Flexible work schedule and 11 paid holidays a year


• Paid time off (PTO) policy that empowers you to take the time you need to recharge


• Education assistance to support your learning journey


• Values-driven culture with colleagues that rally around People, Accountability, Creativity and Excellence

Entegris does not provide immigration-related sponsorship for this role. Do not apply for this role if you will need Entegris immigration sponsorship (e.g., H1B, TN, STEM OPT, etc.) now or in the future.

At Entegris we are committed to providing equal opportunity to all employees and applicants. Our policy is to recruit, hire, train, and reward employees for their individual abilities, achievements, and experience without regard to race, color, religion, sexual orientation, age, national origin, disability, marital or military status.