Machine Learning Computational Chemistry Jobs in Lemont, IL

Entegris is currently seeking aSenior Scientist,Computational Materials Solutionsto join ourDigital Innovation Teamin theTechnology and Innovation organization within our Materials Solutions (MS) business.

This role focuses on accelerating innovation by combining computational science, machine learning, and domainexpertiseto 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.

WhatYou'llDo

• Develop and apply molecular,statisticaland 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.

WhatWeSeek

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

• Strong foundationin 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 inmaterials science, chemistry, semiconductor, life sciences, energy, or advanced manufacturing R&D.

• Demonstrated success combiningexperimental data with modeling and AIto 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. Weleveragethe differences of our employees tobringnew ideasto the table. Every employee throughout the company isencouraged to share input on projects and initiatives. Our decision-makingprocess is truly a collaborative effort as we realize there are leaders at everylevel of the organization. We put our values at the core of how weoperateas anorganization - not just whenit'sconvenient, but in a lasting and meaningfulway. We want the time and energy you spend here to have a positive impact onyourlife inside and outside of the office.

WhatWeOffer

Ourtotalrewardspackagegoesaboveandbeyondjustapaycheck.Whetheryou'relooking 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

• Generous401(K)planwithanimpressiveemployermatch

• Excellenthealth,dentalandvisioninsurancepackagestofityourneeds

• Flexibleworkscheduleand11paidholidaysayear

• Paidtimeoff(PTO)policythatempowersyoutotakethetimeyouneedtorecharge

• Educationassistancetosupportyourlearningjourney

• Values-drivenculturewithcolleaguesthatrallyaroundPeople,Accountability,CreativityandExcellence

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 toprovidingequal 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.