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Machine Learning Computational Chemistry Jobs in Baltimore, MD

GRVTY

Data Scientist 2

Annapolis Junction, MD

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 ...

GRVTY

Data Scientist 3

Annapolis Junction, MD · On-site

... chemistry, biology, astronomy), or other science disciplines with a substantial computational ... Relevant experience must be in designing/implementing machine learning, data science, advanced ...

iNovex Information Systems

Data Scientist 2

Annapolis, MD · On-site

$122K - $168K/yr

  • Medical

  • Dental

  • Vision

  • Retirement

  • PTO

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

GRVTY

Data Scientist 2

Annapolis Junction, MD · On-site

... Machine learning, Data Science, Operations Research, or Computer Science or a degree in a related ... chemistry, biology, astronomy), or other science disciplines with a substantial computational ...

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Showing results 21-40

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.

Data Scientist 2

GRVTY

Annapolis Junction, MD

Full-time

Re-posted just now

Job description

What Impact You'll Have

  • We are actively searching for Data Scientists, located in Maryland, to support our team. We have varying levels of Data Scientist roles, depending on years of experience and education.
  • The ideal candidate should possess expertise in AI/ML, proficiency in Python, and hands-on experience with deep learning frameworks such as PyTorch and TensorFlow, with an added advantage if they have cyber knowledge. This role combines artificial intelligence and machine learning skills with a strong foundation in programming and cybersecurity.

What You'll be Owning

  • Foundations: (Mathematical, Computational, Statistical) 2. 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 in NSA/CSS 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 NSA/CSS collection, processing, storage and analytic capabilities and limitations.

What You Must Have

  • Bachelor's Degree with 3 years of relevant experience or an Associates degree with 5 years of relevant experience  
  • Bachelor'sDegree must be in Mathematics, Applied Mathematics Statistics, Applied Statistics, Machine learning, Data Science, Operations Research, or Computer Science or a degree in a related field (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, or life) may be considered if it included a concentration of coursework (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 requirements, or upper-level math courses designated as elementary or basic do not count.  Note: A broader range of degrees will be considered if accompanied by a Certificate in Data Science from an accredited college/university.
  • 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)), statistical analysis (e.g., variability, sampling error, inference, hypothesis testing, EDA, application of linear models), data management (e.g., data cleaning and transformation), data mining, data modeling and assessment, artificial intelligence, and/or software engineering. Experience in more than one area is strongly preferred. 
  • Active TS/SCI with a polygraph 

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