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Machine Learning Computational Chemistry Jobs (NOW HIRING)

1910

Computational Theoretical Chemist I

Boston, MA · On-site

Teach key computational chemistry principles to your cross-disciplinary colleagues from Medicinal Chemistry, AI Research, Machine Learning Engineering, Cell Biology, and Pharmacology * Partner to ...

1910

Computational Theoretical Chemist II

Boston, MA · On-site

Teach key computational chemistry principles to your cross-disciplinary colleagues from Medicinal Chemistry, AI Research, Machine Learning Engineering, Cell Biology, and Pharmacology * Partner to ...

1910

Computational Theoretical Chemist I

Boston, MA

Teach key computational chemistry principles to your cross-disciplinary colleagues from Medicinal Chemistry, AI Research, Machine Learning Engineering, Cell Biology, and Pharmacology * Partner to ...

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Machine Learning Computational Chemistry information

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$24.5K

$114.5K

$211.5K

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

As of Sep 1, 2026, the average yearly pay for machine learning computational chemistry in the United States is $114,469.00, according to ZipRecruiter salary data. Most workers in this role earn between $77,000.00 and $154,500.00 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.

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What cities are hiring for Machine Learning Computational Chemistry jobs?

Cities with the most Machine Learning Computational Chemistry job openings:

What states have the most Machine Learning Computational Chemistry jobs?

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What job categories do people searching Machine Learning Computational Chemistry jobs look for?

The top searched job categories for Machine Learning Computational Chemistry jobs are:

Machine Learning Computational Chemistry jobs near you
Infographic showing various Machine Learning Computational Chemistry job openings in the United States as of August 2026, with employment types broken down into 1% As Needed, 74% Full Time, 24% Part Time, and 1% Contract. Highlights an 87% Physical, 2% Hybrid, and 11% Remote job distribution, with an average salary of $114,469 per year, or $55 per hour.

Staff Software Engineer, Machine Learning and Computational Chemistry

Millbrae, CA • On-site

Eikon Therapeutics
Biotechnology Research and Development • 51 - 200 employees
Learn more about Eikon Therapeuticsexternal

$200K - $241K/yr

Full-time

Medical, Dental, Vision, Life, Retirement, PTO

Posted 12 days ago

Job description

Eikon Therapeutics is a new biopharmaceutical company employing revolutionary technology at the intersection of chemistry, engineering, computation, and biology to discover novel treatments for life-threatening diseases. Eikon's discovery platform is built on groundbreaking innovations from its founders (Nobel Prize, 2014), culminating in the creation of microscopes which enable real time, molecular-resolution measurements of protein movement in living cells, thereby unlocking otherwise intractable classes of proteins as drug targets.
Position
As part of Eikon's diverse team, you will interface with biologists, chemists, microscopists, and optical and automation engineers to design and deploy computational solutions that enable the exploration and quantification of Eikon's high-content datasets.
About You
You are an adventurous, passionate, and creative software engineer eager to apply your talents to empower interdisciplinary scientific exploration, inaugurate a radical drug-discovery paradigm, and ultimately create novel medicines. You will bring enthusiasm, energy, intellectual curiosity, and scientific rigor to this challenge.
What You'll Do
  • Design and optimize algorithms and models for chemical property prediction, compound screening, and reaction optimization.
  • Deploy computational chemistry tools into production pipeline environments and ensure scalability, reliability, and performance.
  • Collaborate on computational chemistry pipelines to accelerate early drug discovery with simulation, modeling, and AI.
  • Work collaboratively with scientists and engineers to understand tactical needs, prototype, and then productionize software to keep experiments moving forward.
  • Work on multiple projects simultaneously, developing milestones and deadlines in coordination with the broader company goals.

Qualifications
  • Bachelor's Degree with 8 years of relevant experience or a Master's degree with 5 years of relevant experience in Computer Science, Software Engineering, or a PhD with 2+ years of experience; or equivalent work experience.
  • Strong background in machine learning, statistics, data analysis techniques and chemistry and chemical terms/concepts.
  • Strong programming expertise required with proficiency in languages such as Python, C, C++, etc.
  • Experience with cheminformatics fundamentals, including molecular representations, molecular fingerprints, and the tools and libraries used to analyze and manipulate chemical structures (e.g., RDKit, OpenBabel).
  • Practical and theoretical understanding of computational chemistry methods including docking, MD (Molecular Dynamics), FEP (Free Energy Perturbation), and retrosynthetic prediction applied to early drug discovery programs.
  • Ability to efficiently investigate and solve problems, from prototype development to production designs.
  • Strong Python programming expertise highly preferred.
  • Familiarity with biology and biological terms/concepts at the college freshman level preferred.
  • Excellent organizational, verbal, and written communication skills.
  • Team-oriented, flexible, able to adapt to rapidly evolving goals and challenges.

At Eikon, employee compensation also includes bonus and equity compensation, in addition to several generous benefit programs, including:
  • 401k plan with company matching
  • Medical (premiums covered by Eikon at 95%), dental and vision insurance (premiums covered by Eikon at 100%)
  • Mental health and wellness benefits
  • Weeklong summer and winter holiday shutdowns
  • Generous paid time off and holiday policies
  • Life/AD&D Insurance (premiums covered by Eikon at 100%) and optional supplemental employee-paid life/AD&D policies
  • Enhanced parental leave benefit
  • Daily subsidized lunch program when on-site

The expected salary range for this role is $200,000 to $241,500 depending on skills, competency, and the market demand for your expertise.
Eikon is proud to be an equal opportunity employer and will consider all qualified applicants for employment.
We are currently not accepting any new third-party agencies or firms at this time. Please do not forward unsolicited agency resumes to our website, employees or Human Resources. Eikon Therapeutics will not pay fees to any third-party agency or firm associated with unsolicited resumes.

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