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Machine Learning Computational Chemistry Jobs in Washington

JS Consulting

Data Scientist

Washington, DC · On-site

Work or educational background in one or more of the following areas: machine learning, computational linguistics, deep learning, ratification intelligence, data science and/or data analytic ...

Cymertek

HPC Software Architect

Chantilly, VA · On-site

  • Medical

  • Dental

  • Vision

  • Life

  • Retirement

  • PTO

... Architect, Machine Learning Architect for HPC, Computational Framework Architect, Advanced ... Biology, Computational Chemistry, Information Technology, Systems Engineering, Artificial ...

Cymertek Corporation

HPC Software Architect

Reston, VA · On-site

$150 - $190/hr

  • Medical

  • Dental

  • Vision

  • Life

  • Retirement

  • PTO

... Architect, Machine Learning Architect for HPC, Computational Framework Architect, Advanced ... Biology, Computational Chemistry, Information Technology, Systems Engineering, Artificial ...

Cymertek

HPC Software Architect

Annapolis Junction, MD · On-site

  • Medical

  • Dental

  • Vision

  • Life

  • Retirement

  • PTO

... Architect, Machine Learning Architect for HPC, Computational Framework Architect, Advanced ... Biology, Computational Chemistry, Information Technology, Systems Engineering, Artificial ...

Cymertek

HPC Software Architect

Tysons, VA · On-site

  • Medical

  • Dental

  • Vision

  • Life

  • Retirement

  • PTO

... Architect, Machine Learning Architect for HPC, Computational Framework Architect, Advanced ... Biology, Computational Chemistry, Information Technology, Systems Engineering, Artificial ...

Cymertek Corporation

HPC Software Architect

Chantilly, VA · On-site

$140 - $210/hr

  • Medical

  • Dental

  • Vision

  • Life

  • Retirement

  • PTO

... Architect, Machine Learning Architect for HPC, Computational Framework Architect, Advanced ... Biology, Computational Chemistry, Information Technology, Systems Engineering, Artificial ...

Cymertek

HPC Software Architect

Reston, VA · On-site

  • Medical

  • Dental

  • Vision

  • Life

  • Retirement

  • PTO

... Architect, Machine Learning Architect for HPC, Computational Framework Architect, Advanced ... Biology, Computational Chemistry, Information Technology, Systems Engineering, Artificial ...

GRVTY

Data Scientist 2

Annapolis Junction, MD · On-site

This role combines artificial intelligence and machine learning skills with a strong foundation in ... chemistry, biology, astronomy), or other science disciplines with a substantial computational ...

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Showing results 41-60

All JobsMachine Learning Computational Chemistry JobsMachine Learning Computational Chemistry Jobs in Washington

Machine Learning Computational Chemistry information

See Washington salary details

$26.3K

$122.9K

$227.1K

How much do machine learning computational chemistry jobs pay per year?

As of Aug 17, 2026, the average yearly pay for machine learning computational chemistry in Washington is $122,901.00, according to ZipRecruiter salary data. Most workers in this role earn between $82,672.00 and $165,881.00 per year, depending on experience, location, and employer.

What is machine learning computational chemistry?

Machine learning computational chemistry is a field that combines machine learning techniques with computational chemistry to accelerate the discovery and design of molecules and materials. By training algorithms on large datasets of chemical information, researchers can predict molecular properties, simulate chemical reactions, and optimize compounds more efficiently than traditional methods. This approach helps reduce the time and cost required for research in drug discovery, materials science, and related fields.

What are some common challenges faced by professionals working in machine learning computational chemistry roles?

One common challenge in Machine Learning Computational Chemistry roles is integrating large and often complex chemical datasets with appropriate machine learning models, which requires a solid understanding of both domains. Professionals may also encounter difficulties in ensuring that their models are both interpretable and generalizable to new data, as overfitting is a frequent issue. Additionally, collaboration with chemists and data scientists is essential, so clear communication across disciplines is key to success. Staying up to date with the latest developments in both computational chemistry and machine learning is crucial for ongoing professional growth.

What are the key skills and qualifications needed to thrive as a machine learning computational chemist, and why are they important?

To thrive as a Machine Learning Computational Chemist, you need a solid background in chemistry, mathematics, and computer science, typically supported by an advanced degree in computational chemistry, cheminformatics, or a related field. Proficiency with programming languages (such as Python), machine learning frameworks (like TensorFlow or PyTorch), and molecular modeling software is essential. Strong analytical thinking, problem-solving skills, and effective collaboration are key soft skills that help drive innovation and teamwork. These skills and qualifications are critical for developing accurate models, advancing research, and translating computational insights into real-world chemical solutions.

What is the difference between Machine Learning Computational Chemistry vs Computational Chemist?

AspectMachine Learning Computational ChemistryComputational Chemist
Required CredentialsAdvanced degrees in chemistry, computer science, or related fields; knowledge of machine learning and programmingDegree in chemistry, chemical engineering, or related fields; strong background in chemical theory and modeling
Work EnvironmentResearch labs, tech companies, academia; focus on algorithm development and data analysisLaboratories, research institutions, industry; focus on chemical modeling and simulation
Employer & Industry UsageTech firms, pharmaceutical companies, research institutions applying AI/ML techniquesPharmaceutical, chemical, and materials industries conducting chemical research and development

Machine Learning Computational Chemists specialize in applying machine learning algorithms to chemical data, enhancing predictive models and simulations. Computational Chemists focus on traditional chemical modeling and simulations using computational methods. Both roles require strong chemistry backgrounds, but Machine Learning Computational Chemists emphasize data science and AI skills, while Computational Chemists focus on chemical theory and modeling techniques.

What are popular job titles related to Machine Learning Computational Chemistry jobs in Washington?

For Machine Learning Computational Chemistry jobs in Washington, the most frequently searched job titles are:

What job categories do people searching Machine Learning Computational Chemistry jobs in Washington look for?

The top searched job categories for Machine Learning Computational Chemistry jobs in Washington are:

What cities in Washington are hiring for Machine Learning Computational Chemistry jobs?

Cities in Washington with the most Machine Learning Computational Chemistry job openings:

Machine Learning Computational Chemistry jobs near you

Senior Quantum Computational Materials Scientist, US

Phasecraft

Washington, DC • On-site

$120K - $175K/yr

Full-time

Medical, Dental, Vision, Life, Retirement, PTO

Re-posted 28 days ago

Job description

Phasecraft is the quantum algorithms company. We are building the mathematical foundations for quantum computing applications that solve real-world problems. Founded in 2019 by Toby Cubitt, Ashley Montanaro and John Morton, we are based in London and Bristol in the UK and opened an office in Washington DC in 2024, led by Steve Flammia. In 2025 we completed a $34m Series B funding round co-led by Plural, existing investor Playground Global, and Novo Holdings' Quantum Fund in its first direct quantum software investment.
Phasecraft's unprecedented access to today's best quantum computers - through partnerships with Google, IBM, Quantinuum and QuEra - provides us with unique opportunities to develop foundational IP, inform the development of next-generation quantum hardware, and accelerate commercialization of high-value breakthroughs.
One of the key applications of Phasecraft's quantum algorithms is to modelling materials and molecular systems, where we have demonstrated significant reductions in cost compared with the state-of-the-art.
On the back of these breakthroughs, we are now looking to hire a Senior Quantum Computational Materials Scientist to join our team in Washington DC. In this newly created role, you will play a key role in guiding and coordinating the materials team's research efforts in the US, working closely with the Head of the US office and the materials team lead at Phasecraft.
The ideal candidate will have extensive experience of research in the theory and application of computational techniques to materials or chemistry simulation, with an interest in applying algorithms for quantum computers to computational materials science. Their work will contribute to Phasecraft's goal of developing quantum algorithms for near-term quantum computers, and may encompass topics such as algorithm design, optimization and implementation, resource analysis, classical and quantum simulation benchmarking. They will have the opportunity to direct and grow a portfolio of research activity across the breadth of Phasecraft's interests.
Job Description
  • Take the role of a senior member of a talented team of scientists undertaking theoretical and applied research on near-term quantum computing algorithms, applications and enabling theoretical technologies.
  • Take initiative within the team to deliver publications, presentations, patent applications and similar resulting from the research.
  • Be a focal point for Phasecraft's interaction with stakeholders on US based collaborations applying quantum computing to materials simulation and discovery.
  • Contribute to new research directions ensuring alignment with the company's overall science strategy.
  • Work within the team to promote an environment of collaboration across a small international team made up of full-time staff and affiliated PhD students.
  • Other activities as required to support the growth and success of Phasecraft.

Requirements
Essential Criteria
  • Expertise in applied and theoretical computational materials science or closely related field.
  • PhD in (ab initio) electronic structure methods, theory and computation, Chemistry, Physics, Materials Science, or a closely related field.
  • Proven track record of working independently on research projects.
  • Deep expertise and an excellent publication track-record in relevant discipline.
  • Excellent written and verbal communication skills and the ability to disseminate research results to technical and non-technical audiences.
  • A deep understanding of the requirements of different funding sources, and the ability to lead efforts and independently write effective grant applications.
  • Flexibility to work across different aspects of quantum algorithms, and to work on other tasks required to support the growth and success of the company.
  • An interest in near-term quantum computing.

Desirable criteria
  • Experience in materials discovery and use of machine learning methods to enhance workflows.
  • Experience in DFT++ approaches, such as DMFT, DMET, GW etc.
  • Experience in high throughput materials screening applications.
  • Demonstrable experience in leading multiple complex and collaborative scientific research projects.
  • Experience in developing and growing a team of scientists, promoting an appropriate culture for continuous improvement and knowledge exchange.
  • Enthusiasm for learning and novel research.

Benefits
  • The annual compensation range for this role is $120,000 - $175,000, depending on experience.
  • Health, Vision, Dental, Life Insurance.
  • 401(k) Plan with company matching.
  • Unlimited annual leave.

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