Research Scientist, AI for the Chemical Sciences

California Institute of Technology; Pasadena (CA); On-site; USD 80,000 - 113,000; Full time

Benefits offered by this job

Health, dental, and vision insurance

Tuition reimbursement

Generous paid time off

Job summary

California Institute of Technology seeks a Research Scientist to lead a two-week AI/ML bootcamp bridging chemical sciences and data-driven methods. You will design lectures, run hands-on labs, and mentor participants, integrating AI into active CCE research projects.

The role emphasizes building curricula, software workflows, and collaborative research pathways, with opportunities to publish outcomes and contribute to interdisciplinary training initiatives.

Qualifications

• PhD in chemistry, chemical engineering, materials science, computer science, or a closely related field.
• Demonstrated expertise in machine learning and data science applied to problems in the chemical sciences.
• Experience developing and implementing computational workflows for chemical data analysis or modeling.
• Strong programming skills relevant to scientific computing and ML.
• Experience teaching, mentoring, or training students and researchers.
• Ability to work collaboratively with faculty, students, postdoctoral researchers, and administrative staff.
• Strong written and oral communication skills.
• High scientific rigor, creativity, and ethical standards.
• Excellent organizational and time management skills, with the ability to manage multiple responsibilities.

Responsibilities

• Lead the design, development, and delivery of a two-week immersive summer bootcamp on AI/ML for the chemical sciences.
• Develop and teach lectures and hands-on computational laboratories covering data curation, molecular representations, machine learning models, deep learning, generative models, and applications in reactions, catalysis, and spectroscopy.
• Coordinate with CCE faculty and invited guest lecturers to integrate domain expertise into the curriculum.
• Provide year-round mentorship and technical support to bootcamp participants as they transition AI/ML skills into active research projects within CCE laboratories.
• Develop and maintain computational workflows, datasets, and teaching materials for reuse and long-term integration into CCE training programs.
• Support interdisciplinary research collaborations that combine experimental and computational approaches.
• Contribute to the development or operation of shared automation or robotic experimentation platforms linked to AI-driven research.
• Publish and disseminate methodological or applied research outcomes arising from bootcamp-enabled projects.
• Assist with assessment, reporting, and continuous improvement of the bootcamp program.
• Participate in outreach, workshops, and related educational activities within CCE.
• Perform other related job duties as assigned.

Skills

Machine learning

Data science

Programming

Teaching/mentoring

Collaboration

Education

PhD in chemistry, chemical engineering, materials science, computer science, or related field

Tools

Python

PyTorch

Job description

Caltech is a world-renowned science and engineering institute that marshals some of the world's brightest minds and most innovative tools to address fundamental scientific questions. We thrive on finding and cultivating talented people who are passionate about what they do. Join us and be a part of the diverse Caltech community.

Job Summary

We seek a Research Scientist with expertise at the interface of machine learning, data science, and the chemical sciences to lead the AI for the Chemical Sciences Summer Bootcamp. This individual will design and deliver an intensive, hands‑on educational program while working closely with faculty from the Division of Chemistry and Chemical Engineering (CCE) and external experts. The Research Scientist will also support post‑bootcamp research integration, enabling participants to apply AI/ML methods to active research projects across CCE. The role is central to building sustainable computational infrastructure, curriculum, and collaborative research pathways in AI‑enabled chemistry.

Essential Job Duties

• Lead the design, development, and delivery of a two-week immersive summer bootcamp on AI/ML for the chemical sciences.
• Develop and teach lectures and hands‑on computational laboratories covering data curation, molecular representations, machine learning models, deep learning, generative models, and applications in reactions, catalysis, and spectroscopy.
• Coordinate with CCE faculty and invited guest lecturers to integrate domain expertise into the curriculum.
• Provide year‑round mentorship and technical support to bootcamp participants as they transition AI/ML skills into active research projects within CCE laboratories.
• Develop and maintain computational workflows, datasets, and teaching materials for reuse and long‑term integration into CCE training programs.
• Support interdisciplinary research collaborations that combine experimental and computational approaches.
• Contribute to the development or operation of shared automation or robotic experimentation platforms linked to AI‑driven research.
• Publish and disseminate methodological or applied research outcomes arising from bootcamp‑enabled projects.
• Assist with assessment, reporting, and continuous improvement of the bootcamp program.
• Participate in outreach, workshops, and related educational activities within CCE.
• Perform other related job duties as assigned.

Basic Qualifications

• PhD in chemistry, chemical engineering, materials science, computer science, or a closely related field.
• Demonstrated expertise in machine learning and data science applied to problems in the chemical sciences.
• Experience developing and implementing computational workflows for chemical data analysis or modeling.
• Strong programming skills relevant to scientific computing and ML.
• Experience teaching, mentoring, or training students and researchers.
• Ability to work collaboratively with faculty, students, postdoctoral researchers, and administrative staff.
• Strong written and oral communication skills.
• High scientific rigor, creativity, and ethical standards.
• Excellent organizational and time management skills, with the ability to manage multiple responsibilities.

Preferred Qualifications

• Experience applying ML to molecular property prediction, reactions, catalysis, or spectroscopy.
• Familiarity with deep learning architectures such as graph neural networks and generative models.
• Experience with ML-accelerated electronic structure methods, molecular dynamics, or spectral analysis.
• Experience with automation hardware or robotic platforms for chemical experimentation.
• Background in curriculum development or educational program leadership.
• Familiarity with best practices in data curation, model interpretability, and responsible AI use.

Required Documents

• Resume

Hiring Range

$79,700 - $112,500 Per Year

The salary of the finalist(s) selected for this role will be set based on a variety of factors, including but not limited to, internal equity, experience, education, specialty and training.

As one of the largest employers in Pasadena, CA, Caltech is committed to providing comprehensive benefits to eligible employees and their eligible dependents. Our benefits package includes competitive compensation, health, dental, and vision insurance, retirement savings plans, generous paid time off (vacation, holidays, sick time, parental leave, bereavement, etc.), tuition reimbursement, and more. Non-benefit eligible employees will have access to some benefits such as onsite counseling and sick time. Learn more about our benefits and staff perks.

EEO Statement

We are an equal opportunity employer and all qualified applicants will receive consideration for employment without regard to age, race, color, religion, sex, sexual orientation, gender identity, or national origin, disability status, protected veteran status, or any other characteristic protected by law.

Caltech is a VEVRAA Federal Contractor.

Disability Accommodations

Caltech complies with the Fair Employment and Housing Act (FEHA) and the Americans with Disabilities Act (ADA). We consider reasonable accommodation measures that may be necessary for eligible applicants and employees to perform the essential functions of a position.

If you would like to request an accommodation to complete this application, interview, or otherwise participate in the employee selection process, please contact Caltech Recruiting at [e-mail].

Additionally, if you do not meet the basic qualifications of a role but believe you can perform the essential functions of the job with reasonable accommodation, please reach out to Caltech Recruiting at [e-mail].