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

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.