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Machine Learning Computational Chemistry Jobs in Washington

Cymertek

Machine Learning Engineer

Chantilly, VA · On-site

Machine Learning Engineer LOCATION Chantilly, VA 20151 CLEARANCE TS/SCI Full Poly (Please note this ... Computational Biology, Physics, ect. ALTERNATE EXPERIENCE General comment on degrees: Most ...

Cymertek Corporation

Machine Learning Engineer

Reston, VA · On-site

$125 - $150/hr

Machine Learning Engineer LOCATION Reston, VA 20190 CLEARANCE TS/SCI Full Poly (Please note this ... Computational Biology, Physics, ect. ALTERNATE EXPERIENCE General comment on degrees: Most ...

Cymertek

Machine Learning Engineer

Tysons, VA · On-site

Machine Learning Engineer LOCATION Tysons, VA 22182 CLEARANCE TS/SCI Full Poly (Please note this ... Computational Biology, Physics, ect. ALTERNATE EXPERIENCE General comment on degrees: Most ...

Cymertek

Machine Learning Engineer

Reston, VA · On-site

Machine Learning Engineer LOCATION Reston, VA 20190 CLEARANCE TS/SCI Full Poly (Please note this ... Computational Biology, Physics, ect. ALTERNATE EXPERIENCE General comment on degrees: Most ...

GAP Solutions, Inc

Scientist (52632)

Bethesda, MD · On-site

$215K - $228K/yr

... as computational chemistry and structural biology. * Develop new machine learning techniques in response to NIMH researcher needs, in particular in natural language processing for structured ...

GAP SOLUTIONS INC

Scientist (52632)

Bethesda, MD · On-site

... as computational chemistry and structural biology. * Develop new machine learning techniques in response to NIMH researcher needs, in particular in natural language processing for structured ...

TheIncLab

Senior Machine Learning Engineer

Mclean, VA · On-site

$105K - $145K/yr

Balance performance, accuracy, and computational cost * Integrate ML models and data pipelines into ... Strong understanding of machine learning theory and fundamentals * Model selection and evaluation

TheIncLab

Senior Machine Learning Engineer

Mclean, VA · On-site

$105K - $145K/yr

Balance performance, accuracy, and computational cost * Integrate ML models and data pipelines into ... Strong understanding of machine learning theory and fundamentals * Model selection and evaluation

TheIncLab

Senior Machine Learning Engineer

Mclean, VA · On-site

$105K - $145K/yr

Balance performance, accuracy, and computational cost * Integrate ML models and data pipelines into ... Strong understanding of machine learning theory and fundamentals * Model selection and evaluation

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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 Sep 9, 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

Internship - Machine Learning (Python) Research & Applied AI

Ashburn, VA • On-site

Novateur Research Solutions
See more jobs at Novateur Research Solutionsexternal

Other

Re-posted 2 days ago

Job description

Internship Opportunity — Machine Learning (Python) | Research & Applied AI


Novateur Research Solutions, LLC is looking for motivated interns with strong Python programming skills to join our team working on cutting-edge machine learning and data-driven research.

We work on challenging, real-world problems where ML meets large-scale systems and complex data—ranging from healthcare to geospatial intelligence and simulation.

What you'll work on:

  • Medical image analysis (computer vision for healthcare applications)
  • Geospatial data mining and spatial intelligence
  • Long-term spatiotemporal modeling and forecasting
  • Large-scale microsimulation and computational modeling

Required Skills:

  • Strong Python programming ability
  • Experience with PyTorch or TensorFlow
  • Solid understanding of machine learning fundamentals
  • Comfort working with data structures and debugging code
  • Ability to learn quickly in a research-oriented setting

What you'll gain:

  • Hands-on experience solving real-world ML research problems
  • Exposure to interdisciplinary AI applications
  • Mentorship from experienced researchers and engineers
  • Opportunity to contribute to impactful, production-relevant research

Apply