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Scientist Computational Chemistry Jobs (NOW HIRING)

Entegris, Inc.

$101 - $126/hr

D. in Chemistry, Materials Science, Physics, Engineering, or related scientific discipline.* Strong foundation in computational materials science, computational chemistry, molecular modeling ...

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Scientist Computational Chemistry information

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$50.5K

$111.3K

$137.5K

How much do scientist computational chemistry jobs pay per year?

As of Aug 25, 2026, the average yearly pay for scientist computational chemistry in the United States is $111,343.00, according to ZipRecruiter salary data. Most workers in this role earn between $94,500.00 and $137,000.00 per year, depending on experience, location, and employer.

What is a scientist computational chemistry?

A Scientist in Computational Chemistry uses computer simulations and modeling techniques to study chemical systems and predict molecular properties. They apply methods such as quantum mechanics, molecular dynamics, and machine learning to solve problems in drug discovery, materials science, and other fields. Their work helps optimize experiments, reduce costs, and accelerate innovation by providing insights that guide experimental research.

What are the typical daily responsibilities of a scientist computational chemistry?

A Scientist in Computational Chemistry typically spends their day developing and running computer simulations to model molecular interactions, analyzing complex data, and collaborating closely with laboratory chemists and other researchers. They routinely use specialized software and high-performance computing clusters to study chemical processes or predict the properties of compounds. Tasks may include writing and debugging code, presenting findings in team meetings, and documenting research for publication or patent applications. This collaborative work environment requires balancing independent problem-solving with frequent interactions across multidisciplinary teams to address research questions and drive innovation.

What are the key skills and qualifications needed to thrive as a scientist computational chemistry?

To thrive as a Scientist in Computational Chemistry, you need a strong background in chemistry, physics, mathematics, and computational modeling, usually with a PhD or master's degree in chemistry, computational science, or a related field. Expertise with molecular modeling software (such as Gaussian, Schrödinger, or AMBER), programming languages (like Python or C++), and familiarity with high-performance computing systems are typically essential. Critical thinking, effective communication, and strong teamwork skills help you interpret data, explain results to interdisciplinary colleagues, and collaborate on research projects. These capabilities are crucial for designing accurate simulations, advancing scientific research, and delivering impactful contributions to complex chemical problems.

What cities are hiring for Scientist Computational Chemistry jobs?

Cities with the most Scientist Computational Chemistry job openings:

What are the most commonly searched types of Scientist Computational Chemistry jobs?

The most popular types of Scientist Computational Chemistry jobs are:

What states have the most Scientist Computational Chemistry jobs?

States with the most job openings for Scientist Computational Chemistry jobs include:

Scientist Computational Chemistry jobs near you
Infographic showing various Scientist Computational Chemistry job openings in the United States as of August 2026, with employment types broken down into 1% As Needed, 71% Full Time, 24% Part Time, 3% Contract, and 1% Nights. Highlights an 84% Physical, 1% Hybrid, and 15% Remote job distribution, with an average salary of $111,343 per year, or $53.5 per hour.

AI Scientist- Computational Chemistry

Ashburn, VA • On-site

AIToolboard
See more jobs at AIToolboardexternal

$150 - $210/hr

Other

Posted 6 days ago

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
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