AI Scientist- Computational Chemistry

AIToolboard; Ashburn (VA); On-site; USD 150,000 - 210,000; Full time

Benefits offered by this job

Relocation assistance

On-site facilities (childcare, gyms,,?

Flexible work arrangements

Shuttle service to Janelia

Job summary

HHMI’s Janelia Research Campus seeks an AI Scientist in Computational Chemistry to develop and execute innovative AI-based research, leading or participating in collaborative projects across biology and chemistry. You will work with scientists, engineers, and technicians to drive forward AI-enabled biological discovery and tool development.

The role emphasizes leadership, flexibility, and cross-disciplinary collaboration. The ideal candidate will have a Ph.D.

Qualifications

• Ph.D. in Computer Science, AI, Machine Learning, Applied Mathematics, Physics, Chemistry, Chemical Engineering, Computational Chemistry, Biochemistry, Materials Science, or related field — or equivalent combination of education and experience.
• Demonstrated record of rigorous, innovative research evidenced by peer‑reviewed publications, high‑quality open‑source contributions, or impactful scientific applications, typically reflecting 5 or more years of research experience.
• Deep expertise in computational chemistry, molecular photophysics, or a closely related field — including experience with excited‑state property prediction, fluorescent molecule or biosensor design, photoswitches, or related functional molecular systems, and familiarity with quantum chemistry methods (DFT, TD-DFT, or correlated approaches).
• Strong working knowledge of AI/ML methods — including deep learning, probabilistic modeling, and generative or optimization‑based molecular design — with an emphasis on physics‑guided or mechanism‑aware approaches.

Responsibilities

• Plan, initiate, and rigorously execute independent or collaborative AI-based research; may manage personnel and budgets towards this goal.
• Plan and perform scientific duties on new and varied problems where only general objectives are stated.
• Closely collaborate with other scientists, engineers, and technicians.
• Coordinate broad phases of projects and perform advanced development work to obtain and maintain technical leadership in the field of AI.
• Apply AI and computational methods to develop chemical and biochemical tools, working with experimental chemists and protein engineers.

Skills

AI/ML methods

Deep learning

Molecular design

PyTorch

JAX

Computational chemistry

Education

Ph.D. in a related field

Job description

Jobs / AI Scientist- Computational Chemistry

AI Scientist- Computational Chemistry

Full-time

About the Role

About this role:HHMI has made a landmark $500 million commitment to support AI-driven projects and to embed AI systems throughout every stage of the scientific process in labs across HHMI. The AI initiative will be centered at HHMI’s Janelia Research Campus. Janelia has been at the forefront of AI-driven research in biology for more than 15 years. Its forward-thinking structure, centralized funding, and collaborative culture make it ideally suited to take this bold leap forward. To learn more about the initiative, visit ai.hhmi.org.The Artificial Intelligence (AI) Scientist is an outstanding independent scientist who develops, implements, and executes innovative AI-based research projects to make biological discoveries or to generate new research tools. AI Scientists create, lead, or participate in research projects of variable scale, ranging from individual work to HHMI-wide strategic initiatives. The AI Scientist will work closely with scientists from across the broader HHMI community. They participate in, build, or supervise highly collaborative research teams consisting of other scientists, engineers, and technicians.

What We Provide

• A competitive compensation package with comprehensive health and welfare benefits. In addition to the base salary described below, this position may also be eligible for incentive pay.
• Generous training and travel opportunities to workshops and conferences.
• Access to state-of-the-art computational infrastructure and extended capabilities provided through assistance from Janelia’s Support teams and Project teams.
• A healthy work-life balance, with on‑site childcare, free gyms, on‑campus housing, vibrant social and dining spaces, and shuttle‑bus service to Janelia from Washington, DC metro area!
• Flexible work arrangements are available.
• Relocation assistance provided for non‑local candidates who wish to transition to the Washington, DC, metro area.

What You’ll Do

• Plan, initiate, and rigorously execute independent or collaborative AI-based research; may manage personnel and budgets towards this goal.
• Plan and perform scientific duties on new and varied problems where only general objectives are stated.
• Closely collaborate with other scientists, engineers, and technicians.
• Initiate and remain flexible to transfer between projects and groups as appropriate.
• Coordinate broad phases of projects and perform advanced development work to obtain and maintain technical leadership in the field of AI.
• May assist HHMI and Janelia leadership in planning and execution of program‑wide initiatives; ensures coordination with related efforts or other projects and research areas.
• Provide mentoring and leadership to others.
• Participate in the review of other projects and scientists and provide input and guidance in a collaborative and constructive way.
• Explore and develop new methods, skills, and tools. Make research outputs available through peer‑reviewed scientific publications, high‑quality datasets, code, and applications. Participate in patent disclosures where appropriate.
• Apply AI and computational methods, including generative molecular design, molecular property prediction, and physics‑based simulation, to the development of chemical and biochemical tools such as fluorescent probes, biosensors, and imaging agents, working in close collaboration with experimental chemists and protein engineers.
• Adhere to the highest academic, scientific, and ethical standards in all professional activities.

What You Bring

• Ph.D. in Computer Science, AI, Machine Learning, Applied Mathematics, Physics, Chemistry, Chemical Engineering, Computational Chemistry, Biochemistry, Materials Science, or a related field — or equivalent combination of education and experience.
• Demonstrated record of rigorous, innovative research evidenced by peer‑reviewed publications, high‑quality open‑source contributions, or impactful scientific applications, typically reflecting 5 or more years of research experience.
• Deep expertise in computational chemistry, molecular photophysics, or a closely related field — including experience with excited‑state property prediction, fluorescent molecule or biosensor design, photoswitches, or related functional molecular systems, and familiarity with quantum chemistry methods (DFT, TD-DFT, or correlated approaches) for predicting photophysical properties such as absorption/emission spectra, quantum yield, and photostability. Candidates with this foundation who are actively building ML capabilities are strongly encouraged to apply.
• Strong working knowledge of AI/ML methods — including deep learning, probabilistic modeling, and generative or optimization‑based molecular design — with an emphasis on physics‑guided or mechanism‑aware approaches suited to data‑limited chemical domains. Proficiency in PyTorch, JAX, or equivalent frameworks, and strong progr