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Machine Learning Computational Chemistry Jobs in Baltimore, MD

Varsity Tutors

High School Chemistry Tutor

Baltimore, MD · Remote

$18 - $40/hr

About the Job The Varsity Tutors Live Learning Platform has thousands of students looking for ... Emphasizes building chemical intuition alongside computational skills and connects chemistry to ...

Varsity Tutors

High School Chemistry Tutor

Bowie, MD · Remote

$18 - $40/hr

About the Job The Varsity Tutors Live Learning Platform has thousands of students looking for ... Emphasizes building chemical intuition alongside computational skills and connects chemistry to ...

Varsity Tutors

High School Chemistry Tutor

Laurel, MD · Remote

$18 - $40/hr

About the Job The Varsity Tutors Live Learning Platform has thousands of students looking for ... Emphasizes building chemical intuition alongside computational skills and connects chemistry to ...

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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 Sep 2, 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:

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.

Senior Machine Learning Engineer

Nyla Technology Solutions

Annapolis Junction, MD • On-site

$152K - $180K/yr

Full-time

Medical, Dental, Vision, Retirement, PTO

Re-posted 6 days ago

Job description

Job Description

ACTIVE SECURITY CLEARANCE AT THE TS/SCI POLYGRAPH LEVEL IS REQUIRED


Ready to push the boundaries of natural language processing and AI? In this role, you will be at the forefront of automated language processing, tackling complex natural language data from both spoken and written origins. You won't just run off-the-shelf models—you’ll architect autonomous tokenization pipelines, build automated part-of-speech annotation solutions, and rigorously score and benchmark model performance against human-annotated baselines. If you thrive on pushing the boundaries of NLP, fine-tuning machine learning models, and bringing cutting-edge AI/LLM capabilities to high-stakes missions, you’ll fit right in with Team Nyla.


The annual base salary range for this role is $152,000-$180,000 (USD) , which does not include discretionary bonus compensation or our comprehensive benefits package. Actual compensation offered to the successful candidate may vary from posted hiring range based upon geographic location, work experience, education, and/or skill level, among other things.




, Required Skills

  • Python Expertise: Advanced, production-level proficiency in Python for data manipulation, algorithmic modeling, and NLP tool development.

  • Natural Language Processing (NLP): Extensive hands-on experience designing and deploying core NLP workflows, including tokenization, text normalization, and parts-of-speech (POS) tagging.

  • Model Evaluation Scoring: Demonstrated track record of benchmarking machine learning/NLP models, performing error analysis, and measuring accuracy against human-annotated datasets.

  • Multi-Modal Language Processing: Practical experience processing diverse natural language datasets originating from both spoken (transcribed) and written sources.


Education: Bachelor’s Degree in Data Science, Computer Science, Computational Linguistics, Mathematics, or a related technical discipline, PLUS 7+ years of professional experience in data science, NLP, or software engineering OR Master’s Degree in a related field, PLUS 5+ years of relevant professional experience OR High School Diploma / GED, PLUS 11+ years of specialized technical experience in lieu of a degree.


, Desired Skills

AI Large Language Models (LLMs): Hands-on experience testing, fine-tuning, or integrating modern LLMs and generative AI frameworks into production analytical pipelines.

Machine Learning Frameworks: Familiarity with modern ML libraries and deep learning frameworks (e.g., PyTorch, TensorFlow, Hugging Face, spaCy, NLTK).

MDLA Domain Experience: Prior exposure to Massively Distributed Language Processing Frameworks (MDLA) or specialized language processing architectures.

AI Testing Evaluation: Practical experience constructing evaluation testbeds and testing strategies for emerging AI/ML techniques.

, About Nyla Technology Solutions

Nyla Technology Solutions delivers exceptional Artificial Intelligence (AI), Data Science, and Software Engineering services for the U.S. Government. Nyla embraces a forward-thinking and bold approach at every turn,  earning us a solid reputation of technical trendsetters within the industry. We have a passion for developing solutions that have a quick and immediate impact on mission. Headquartered in Columbia, Maryland, our customers love how we tackle their most challenging problems and get things done.


If you have the unique experience and expertise we are seeking, along with the desire and determination to invest your time and energy as a part of Nyla’s team, 


Taking Care of All of You

Nyla provides a top-of-market compensation and benefits package. And through our unique Nyla FLEX program, we custom tailor these benefits to best fit your lifestyle. 


The Nyla FLEX benefit program is designed to offer you flexibility in the 3 biggest areas of your life: your pay, your leave, and your schedule. 


PAY - Nyla starts with 4 weeks of Annual Leave plus 11 holidays and an additional day of Annual Leave for each year you’re at the company. You have the flexibility to cash out your annual leave hours, opt out of other Nyla benefits, and/or arrange for additional hours on contract* (over 40 hrs/week). There’s even an option to earn 1.3 times your hourly rate once you work over 1880 hours on contract!


LEAVE - Want to spend more time with the family? Want more time to travel the world? You can BUY additional annual leave for a total of 6 weeks of annual leave. That’s up to 240 hours of leave plus 11 holidays! That’s not even including paid anniversary leave!


SCHEDULE - Does the traditional 40-hour workweek no longer fit your lifestyle? With Nyla FLEX, you have the freedom to scale down to 30-32 hours while still enjoying the top-notch Nyla benefits you know and love. It's flexibility that works for you without compromising the perks!


WHAT ABOUT OTHER BENEFITS?  Nyla’s health care (medical, dental, and vision) is 100% covered by the company. We provide 10% 401k matching - with full vesting day 1! Our Professional Development offers $5,000 per year to be used towards fees, tuition, or time off for your continued growth. We even have a student loan repayment program and we provide 8 hours of volunteering annually so you can support your community, making your world a better place.  


To learn more about Nyla's culture and our exceptional benefit packages click here.

Nyla is an equal opportunity employer.