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Machine Learning Computational Chemistry Jobs in Baltimore, MD

Varsity Tutors

Physical Chemistry Tutor

College Park, MD · Remote

$18 - $40/hr

About the Job The Varsity Tutors Live Learning Platform has thousands of students looking for ... Adapts instruction using computational chemistry software, worked derivations, and visual quantum ...

Varsity Tutors

Physical Chemistry Tutor

Baltimore, MD · Remote

$18 - $40/hr

About the Job The Varsity Tutors Live Learning Platform has thousands of students looking for ... Adapts instruction using computational chemistry software, worked derivations, and visual quantum ...

Varsity Tutors

Physical Chemistry Tutor

Bowie, MD · Remote

$18 - $40/hr

About the Job The Varsity Tutors Live Learning Platform has thousands of students looking for ... Adapts instruction using computational chemistry software, worked derivations, and visual quantum ...

Varsity Tutors

Physical Chemistry Tutor

Laurel, MD · Remote

$18 - $40/hr

About the Job The Varsity Tutors Live Learning Platform has thousands of students looking for ... Adapts instruction using computational chemistry software, worked derivations, and visual quantum ...

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 ...

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 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 ...

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All JobsMachine Learning Computational Chemistry JobsMachine Learning Computational Chemistry Jobs in Baltimore, MD

Machine Learning Computational Chemistry information

See Baltimore, MD salary details

$24.6K

$115.1K

$212.6K

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

As of Aug 12, 2026, the average yearly pay for machine learning computational chemistry in Baltimore, MD is $115,070.00, according to ZipRecruiter salary data. Most workers in this role earn between $77,404.00 and $155,311.00 per year, depending on experience, location, and employer.

Is computational chemistry in demand?

Computational chemistry is in high demand within industries such as pharmaceuticals, materials science, and chemical research, where it supports drug discovery and molecular modeling. Professionals with skills in machine learning, programming, and chemistry are increasingly sought after to develop advanced simulation tools and analyze complex data sets.

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 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 are popular job titles related to Machine Learning Computational Chemistry jobs in Baltimore, MD? For Machine Learning Computational Chemistry jobs in Baltimore, MD, the most frequently searched job titles are:
What job categories do people searching Machine Learning Computational Chemistry jobs in Baltimore, MD look for? The top searched job categories for Machine Learning Computational Chemistry jobs in Baltimore, MD are:
What cities near Baltimore, MD are hiring for Machine Learning Computational Chemistry jobs? Cities near Baltimore, MD with the most Machine Learning Computational Chemistry job openings:
Machine Learning Computational Chemistry jobs near you
Infographic showing various Machine Learning Computational Chemistry job openings in Baltimore, MD as of August 2026, with employment types broken down into 100% Full Time. Highlights an 100% In-person job distribution, with an average salary of $115,070 per year, or $55.3 per hour.

Machine Learning Engineer/Scientist

Precise Systems

Edgewood, MD • On-site

Full-time

Medical, Life, Retirement

Re-posted 20 days ago

Job description


Precise Systems delivers integrated, mission-ready solutions that advance warfighter readiness and strengthen our nation's most critical defense programs. Through the power of our combined capabilities, we provide deep expertise in Advanced Engineering; Digital Transformation; Electromagnetic Warfare; Interactive Training & Simulation; Physical Sciences Research; Platform Lifecycle Support; and Foreign Military Sales. Unified by decades of trusted performance and expanded through strategic growth, our team applies innovative technologies, engineering rigor, and customer-focused execution to solve complex challenges and accelerate mission success. Guided by our commitment to partnership, precision, and performance, we deliver the scalable solutions and technical excellence our customers depend on-today and into the future.
We are seeking a Machine Learning Engineer or Scientist with experience in the physical sciences to support innovative chemical and biological defense projects that integrate automation, and physical science principles. The selected candidate will apply their academic and practical knowledge, experience, and expertise in chemical & biological research and perform data analytics using data science principles. The role involves integrating predictive performance metrics into laboratory processes using pythonic dashboards, adapting metrics and models to project needs, developing pipelines for chemical or biological data, and executing them in laboratory settings to achieve desired outcomes.
This role requires in-person support.
Duties:
  • Under the guidance of senior professionals, the individual will perform tasks encompassing research, development, testing, and evaluation of machine learning models towards chemical and biological datasets. The candidate will contribute to advancing chemical and biological research and development that drives innovation to out-pace emerging threats while simultaneously providing modern solutions
  • Collaborate with interdisciplinary teams to develop machine learning solutions for biological/chemical challenges.
  • Develop and apply state-of-the-art machine learning (ML) tools and algorithms to optimize DoD research efforts.
  • Perform internal verification and validation of models and code to ensure deployments for real laboratory use.
  • Develop and implement dashboards or other graphical user interfaces for automation for laboratory experimentation.
  • Analyze biological or chemical data using languages such as Python and R to derive mathematical insights and improve system performance.
  • Employ DevSecOPs and MLOps to integrate machine learning processes into secure data pipelines.
  • Collaborate with academic and industry partners to test and refine algorithms and biological systems in diverse environments.
  • Perform research to keep models and analysis up to date with the latest advancements.

Required Education:
  • Master's degree in Computer Science, Computer Engineering, Computational Biology, Bioinformatics
  • OR Bachelor's degree in a relevant field with 5 years of experience in a laboratory and/or computational environment.

Preferred Education:
  • Ph.D. in Computational Biology/Chemistry, Machine Learning, Physical Sciences, or a related field with 1 year of experience in a laboratory and/or computational environment.

Required Experience:
  • 3 years of experience in a laboratory and/or computational environment.
  • Hands-on experience applying machine learning algorithms and data science techniques to physical science problems.
  • Proficiency in Python and other programming languages commonly used in machine learning and data analysis.
  • Familiarity with physical science and laboratory experience.
  • Proficiency with software development approaches such as agile, git, DevSecOps, and/or MLOps.
  • Advanced communication skills for interacting with interdisciplinary teams, government representatives, and industry partners.
  • Willingness to learn new technologies and take on new challenges.
  • Strong written and oral communication skills, excellent interpersonal skills, and proficiency in PC software packages for data analysis and visualization.

Preferred Experience:
  • Expertise in advanced machine learning frameworks (e.g., TensorFlow, PyTorch) and their application to biological data.
  • Experience with bioinformatics tools and databases.
  • Experience performing wet laboratory experimentation to validate software and models.
  • Knowledge of automation systems and robotics for laboratory workflows.
  • Collaboration with academic and industry partners on synthetic biology and machine learning projects.

Must be able to obtain and maintain a Secret security clearance. Due to the sensitivity of customer related requirements, U.S. Citizenship is required.
Precise Systems values employee contributions, promotes diverse opportunities for professional growth, and prioritizes overall well-being. Our comprehensive professional services benefits package includes health insurance, life and accidental death and dismemberment coverage, disability insurance, retirement plans, holiday pay, employee-managed leave, and professional growth opportunities.
We recognize exceptional performance and alignment with our core values through our STAR Award recognition program.
Compensation at Precise Systems is determined by various factors, including education, experience, skills, competencies, and contract-specific requirements. The salary range for this position is $76,709.46 - $115,064.18 (annualized USD). This range represents the standard pay for this role and is just one component of Precise Systems' total compensation package.
Precise Systems is committed to fair and equitable pay practices in alignment with applicable pay transparency laws and equal employment opportunity standards.
Precise Systems is dedicated to a shared vision and core values of Integrity, Respect, and Responsibility, which foster innovation and drive our continued success in the global marketplace. Precise Systems and its subsidiaries are Equal Opportunity /Affirmative Action Employers. All qualified applicants will receive consideration for employment without regard to race, color, religion, age, sex, sexual orientation, gender identity, national origin, protected veteran status, status as an individual with a disability, or any legally protected status under federal, state, or local law. Visit www.GoPrecise.com for a listing of current openings and our comprehensive, employee friendly benefits summary. Precise Systems participates in E-Verify.

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