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Machine Learning Computational Chemistry Jobs in Baltimore, MD

Data Scientist 2

Annapolis, MD ยท On-site

$122K - $168K/yr

You will also provide advanced discovery support using machine learning, analytical prototyping ... chemistry, biology, astronomy), or other science disciplines with a substantial computational ...

Data Scientist 2

Annapolis, MD ยท On-site

$122K - $168K/yr

You will also provide advanced discovery support using machine learning, analytical prototyping ... chemistry, biology, astronomy), or other science disciplines with a substantial computational ...

Data Scientist 2

Annapolis Junction, MD ยท On-site

$115K - $145K/yr

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 ...

Showing results 41-60

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 Sep 5, 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.

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 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:

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.

Data Scientist - multiple levels - CLEARANCE and POLYGRAPH REQUI with Security Clearance

Constellation Technologies, Inc

Annapolis Junction, MD โ€ข On-site

$120K - $220K/yr

Other

Medical, Dental, Vision, Life, Retirement, PTO

Re-posted 8 days ago


Job description

Data Scientist - multiple levels - CLEARANCE and POLYGRAPH REQUIRED Annapolis Junction, MD / Columbia, MD / Fort Meade, MD / Hanover, MD / Laurel, MD / Augusta, GA / Aurora, CO Analyst Based โ€“ ANA02 - Cyber Analytics & Science / Data Analysts & Reporters / On-site apply for this job Big Data, dataflows, Artificial Intelligence / Machine Learning (AI/ML) familiarity, Analytics in GME, Jupyter notebooks, and Spark. Due to federal contract requirements, United States citizenship and an active TS/SCI security clearance and polygraph are required for the position. Required: * Must be a US Citizen * Must have TS/SCI clearance w/ active polygraph * This position is open to multiple levels of years of experience; two (02) years within the last five (05) years must be directly related to the job you are applying for: * Level 04 requires a minimum seventeen (17) years of experience w/ Degree * Level 03 requires a minimum twelve (12) years of experience w/ Degree * Level 02 requires a minimum five (05) years of experience w/ Degree * Degree in Mathematics, Applied Mathematics, Statistics, Applied Statistics, Machine Learning, Data Science, Operations Research, or Computer Science. A degree in a related field (e.g., Computer Information Systems, Engineering), a degree in the physical/hard sciences (e.g., physics, chemistry, biology, astronomy), or other science disciplines with a substantial computational component (i.e., behavioral, social, and life) may be considered if it includes a concentration of coursework (typically 5 or more courses) in advanced mathematics (typically 300 level or higher; such as linear algebra, probability and statistics, machine learning) and/or computer science (e.g., algorithms, programming, data structures, data mining, artificial intelligence). College-level Algebra or other math courses intended to meet a basic college level requirement, or upper-level math courses designated as elementary or basic do not count. * Relevant experience must be in designing/implementing machine learning, data science, advanced analytical algorithms, programming (skill in at least one high-level language (e.g., Python) and skill in at least one mid-level language (e.g. C)), data mining, advanced statistical analysis (e.g. statistical foundations of machine learning, statistical approaches to missing data, time series), advanced mathematical foundations (e.g. numerical methods, graph theory), artificial intelligence, workflow and reproducibility, data management and curation, data modeling and assessment (e.g. model selection, evaluation, and sensitivity. * Employ some combination (2 or more) of the following areas: Foundations (Mathematical, Computational, Statistical); Data Processing (Data management and curation, data description and visualization, workflow, and reproducibility); Modeling, Inference, and Prediction (Data modeling and assessment, domain-specific considerations). * Devise strategies for extracting meaning and value from large datasets. * Make and communicate principled conclusions from data using elements of mathematics, statistics, computer science, and application specific knowledge. * Through analytic modeling, statistical analysis, programming, and/or another appropriate scientific method, develop and implement qualitative and quantitative methods for characterizing, exploring, and assessing large datasets in various states of organization, cleanliness, and structure that account for the unique features and limitations inherent to Agency data holdings. * Translate practical mission needs and analytic questions related to large datasets into technical requirements and, conversely, assist others with drawing appropriate conclusions from the analysis of such data. * Effectively communicate complex technical information to non-technical audiences. * Make informed recommendations regarding competing technical solutions by maintaining awareness of the constantly shifting Agency collection, processing, storage and analytic capabilities and limitations. These Qualifications Would be Nice to Have: * Fully Cleared polygraph is preferred * Knowledge of working with Big Data, dataflows, Machine Learning/Artificial Intelligence familiarity. * Analytics in GME, Jupyter notebooks, and Spark. $120,000 - $220,000 a year The pay range for this job, with multi-levels, is a general guideline only and not a guarantee of compensation or salary. Additional factors considered in extending an offer include (but are not limited to) responsibilities of the job, education, experience, knowledge, skills, and abilities, as well as internal equity, alignment with market data, applicable bargaining agreement (if any), or other law. The benefits package: โ€ข Affordable healthcare options with 80% employer paid premium PLUS a company-funded HSA โ€ข Dental insurance with 100% employer paid premium โ€ข Vision with 80% employer paid premium โ€ข Employer paid Life insurance 100% โ€ข Employer paid Short-term and Long-term disability 100% โ€ข Annual training, continued education, and professional memberships reimbursement โ€ข Unlimited access to Red Hat Enterprise Linux, AWS, and NetApp training and accreditation โ€ข Annual reimbursement for technology i.e. phones, computers, printers, etc... โ€ข 401(k) with company match up to 5% with 100% immediate vesting (after 90 days of employment) The environment and perks: โ€ข Professional development investment and paid time off for training โ€ข Contract and work locations in Maryland, Virginia, Colorado, Texas, Utah, California, Florida and Hawaii. โ€ข Team building events throughout the year such as Destination Family Events, Holiday Party, Monthly Get-Togethers โ€ข Leadership Team engagement and mentorship โ€ข Performance Recognition Program โ€ข Complimentary branded apparel Don't see a job opening that's the perfect fit? Apply to our General Position to join our talent pool for consideration for future opportunities. Know someone else who may be a good fit? Refer them through the CTI External Referral Program and you could receive a one-time referral bonus of up to $10,000! Email  for more information. Constellation Technologies is an Equal Opportunity/Affirmative Action Employer. All qualified applicants will receive consideration for employment without regard to race, religion, creed, color, national origin, ancestry, sex (including pregnancy, childbirth, breastfeeding, or medical conditions related to pregnancy, childbirth, or breastfeeding), age, medical condition, marital or domestic partner status, sexual orientation, gender, gender identity, gender expression and transgender status, mental disability or physical disability, genetic information, military or veteran status, citizenship, low-income status or any other status or characteristic protected by applicable law. Job applicants can submit questions about CTIโ€™s equal employment opportunity policy to . We may use artificial intelligence (AI) tools to support parts of the hiring process, such as reviewing applications, analyzing resumes, or assessing responses and identifying potential inconsistencies or verification signals in application materials based on available information. These tools assist our recruitment team but do not replace human judgment. Final hiring decisions are ultimately made by humans. If you would like more information about how your data is processed, please contact us. apply for this job Constellation Technologies, Inc Home Page
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