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Machine Learning Computational Chemistry Jobs in Washington

Cymertek

Machine Learning Engineer

Annapolis Junction, MD · On-site

  • Medical

  • Dental

  • Vision

  • Life

  • Retirement

  • PTO

Machine Learning Engineer LOCATION Annapolis Junction, MD 20701 CLEARANCE TS/SCI Full Poly (Please ... Computational Biology, Physics, ect. ALTERNATE EXPERIENCE General comment on degrees: Most ...

AeroVironment, Inc.

Machine Learning Engineer III

Centreville, VA · On-site

$129K - $197K/yr

  • Medical

  • Dental

  • Vision

  • Retirement

Worker Type Regular Summary The Machine Learning Engineer III will have the opportunity to interact ... Computational statistics * Mathematical optimization * Data mining * Exploratory data analysis

AeroVironment

Machine Learning Engineer III

Centreville, VA

$129K - $197K/yr

  • Medical

  • Dental

  • Vision

  • Retirement

Worker Type Regular Summary The Machine Learning Engineer III will have the opportunity to interact ... Computational statistics * Mathematical optimization * Data mining * Exploratory data analysis

TheIncLab

Senior Machine Learning Engineer

Mclean, VA · On-site

$105K - $145K/yr

  • Medical

  • Dental

  • Vision

  • Life

  • Retirement

  • PTO

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

  • Medical

  • Dental

  • Vision

  • Life

  • Retirement

  • PTO

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

  • Medical

  • Dental

  • Vision

  • Life

  • Retirement

  • PTO

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

Cymertek

HPC Software Engineer

Annapolis Junction, MD · On-site

  • Medical

  • Dental

  • Vision

  • Life

  • Retirement

  • PTO

... Machine Learning Engineer for HPC, Computational Research Engineer, etc. DEGREE (Level Desired ... Biology, Computational Chemistry, Information Technology, Systems Engineering, Artificial ...

Cymertek

HPC Software Engineer

Reston, VA · On-site

  • Medical

  • Dental

  • Vision

  • Life

  • Retirement

  • PTO

... Machine Learning Engineer for HPC, Computational Research Engineer, etc. DEGREE (Level Desired ... Biology, Computational Chemistry, Information Technology, Systems Engineering, Artificial ...

Cymertek

HPC Software Engineer

Chantilly, VA · On-site

  • Medical

  • Dental

  • Vision

  • Life

  • Retirement

  • PTO

... Machine Learning Engineer for HPC, Computational Research Engineer, etc. DEGREE (Level Desired ... Biology, Computational Chemistry, Information Technology, Systems Engineering, Artificial ...

Cymertek

HPC Software Engineer

Tysons, VA · On-site

  • Medical

  • Dental

  • Vision

  • Life

  • Retirement

  • PTO

... Machine Learning Engineer for HPC, Computational Research Engineer, etc. DEGREE (Level Desired ... Biology, Computational Chemistry, Information Technology, Systems Engineering, Artificial ...

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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 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

Computational Biologics Design

AstraZeneca

Gaithersburg, MD • On-site

Full-time

Posted 22 days ago

AstraZeneca rating

8.4

Company rating: 8.4 out of 10

Based on 45 frontline employees who took The Breakroom Quiz

22nd of 86 rated pharmaceutical

Job description

Job Description
Role Description
Do you have expertise in, and passion for data science and AI? Would you like to play a pivotal role that impacts the delivery of novel biologics drugs for oncology, respiratory and cardiovascular diseases in a company that follows the science and turns ideas into life changing medicines? Then AstraZeneca might be for you!
The Biologics Engineering team is responsible for the discovery and optimisation of biological candidate drugs to support all therapy area drug discovery pipelines and for the development of in-house biologics discovery platforms and novel drug modalities to support future drug discovery efforts.
Central to this effort are the Biologics Augmented Biologics Design team who are building on existing technologies to advance learning from the large and complex data sets we generate and excitingly the team is growing to meet this challenge. This role provides the opportunity for a talented and motivated computational structural biologist.
Typical Accountabilities
  • Lead the in silico support on pipeline therapeutic projects in collaboration with AZ stakeholders
  • Work collaboratively with data and drug discovery scientists to establish structural analytics workflows for biologics discovery
  • Contribute to the development of an end-to-end data analysis capability within Biologics Engineering team as part of a cross-functional team
  • Drive innovative structural, generative & machine learning methods for the design and optimisation of biologic therapeutics
  • Participate in strategic external collaborations
  • Demonstrate effective communication to translate complex concepts to non-experts in internal and external scientific meetings

Must Have
• PhD in relevant field (e.g. Structural Biology, Computer Science, Bioinformatics, Physics and Mathematics) and 2 years experience in Silico Design
• Knowledge of computational structural biology and demonstrated application of data analysis methods
• Experience with structural modelling platforms (e.g. Schrodinger, Rosetta etc)
• Familiarity with antibody discovery & optimisation, protein structures
• Skilled in applying generative AI, Machine learning or deep learning to design and optimise proteins
• Strong, professional communication skills and excellent attention to detail, capable of developing good working relationships with diverse individuals
• Experience working within a team environment
• Acts with integrity and does the right thing
Desireable
  • Knowledge of FAIR data principles
  • Experience with the analysis of large structural, sequence and experimental datasets.

Date Posted
27-Jul-2026
Closing Date
20-Aug-2026
Our mission is to build an inclusive environment where equal employment opportunities are available to all applicants and employees. In furtherance of that mission, we welcome and consider applications from all qualified candidates, regardless of their protected characteristics. If you have a disability or special need that requires accommodation, please complete the corresponding section in the application form.

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