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Machine Learning Computational Chemistry Jobs (NOW HIRING)

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 ...

Topos Bio

Computational Chemist

San Francisco, CA · On-site

We're seeking a Computational Chemist to help generate novel molecules for a variety of targets and ... machine learning techniques for molecular generation * Background in quantum chemistry methods (DFT ...

1910

Computational Theoretical Chemist III

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 * Manage day-to ...

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 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 ...

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All JobsMachine Learning Computational Chemistry Jobs

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 Jun 9, 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 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.
More about Machine Learning Computational Chemistry jobs
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? States with the most job openings for Machine Learning Computational Chemistry jobs include:
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 May 2026, with employment types broken down into 1% Internship, 3% As Needed, 11% Full Time, 84% Part Time, and 1% Contract. Highlights an 84% Physical, 1% Hybrid, and 15% Remote job distribution, with an average salary of $114,469 per year, or $55 per hour.
Principal Scientist, Computational Chemistry

Principal Scientist, Computational Chemistry

Eikon Therapeutics

Millbrae, CA • On-site

$204K - $223K/yr

Other

Medical, Dental, Vision, Life, Retirement, PTO

Posted 11 days ago

Job description

Position 

We seek a Principal Scientist in Computational Chemistry with a demonstrated ability of successfully applying in silico technologies to drive the discovery of quality lead-like molecules against hard to drug therapeutic targets. The candidate will apply AI/ML to impact library design, HTS hit identification, virtual screens, and (virtual) hit expansion efforts towards hit-to-lead across multiple projects. The role involves protein modeling, AI co-folded structure/affinity predictions, binding site/ligand-ability assessment, homology-based chemistry mining, virtual screening and purchasable compound procurement. You will daily collaborate closely with biologists, medicinal chemists, software engineers and machine learning experts. As an integral member of our growing Drug Discovery team, you will make a real and direct impact on accelerating the drug discovery process and ultimately benefiting patients. 

About You 

You're a computational chemistry/cheminformatics expert who loves to solve difficult problems and are not discouraged by challenges. You have a passion for drug discovery and thrive in a fast-paced, dynamic environment. You are curious, love challenges, and enjoy pushing the edge of technology to solve important problems with creative solutions. You're collaborative by nature, resourceful, open-minded, data-driven, and can operate with a sense of urgency. 
 

What You'll Do 

  • Deliver virtual screening workflows that leverage physics- and AI-based modeling methods involving ligand- and structure-based methods, ensemble docking, molecular dynamics, and free energy calculations
  • Provide computational chemistry program support across our drug discovery pipeline spanning target selection, HTS, hit identification/calling, hit to lead, and lead optimization
  • Provide guidance on the application of modern cheminformatics, ML/AI methods for library design (e.g. diversity, focused, fragment, DEL) and analyzing large datasets from HTS campaigns to building predictive models from them
  • Routinely employ expert knowledge and analysis of SAR, physiochemical and ADMET properties
  • Work alongside medicinal chemists to further triage emerging hits for synthesis/purchase
  • Collaborate closely with our data science team to integrate cutting edge AI/ML tools into our chemistry and drug discovery processes

Qualifications 

  • PhD in Computational Chemistry or related discipline with +10 years of relevant experience; or Master's plus 18 years of relevant experience; or Bachelor's plus 20 years of relevant experience
  • Expertise in virtual screening, HTS triaging, hit calling, and diversity analysis
  • Expertise in computational chemistry software, such as Schrodinger Suite, Rosetta, AlphaFold, Gromacs, or similar tools
  • Expertise with physics-based methods, molecular dynamics, conformational analysis, free energy perturbation, and quantum mechanics
  • Expertise in cheminformatics data analysis, data mining and machine learning models to solve drug discovery problems
  • Experience with ligand-based design approaches, QSAR, QSPR, multiparameter optimization to rationalize SAR and design novel molecules
  • A track record of publications, patents and/or conference presentations in computational chemistry and/or drug discovery
  • Proficient in scientific programming (e.g. python, KNIME) and data analytics (Spotfire, DataWarrior, Pandas)
  • Excellent problem-solving abilities and the ability to work in a fast-paced, dynamic research environment
  • Strong communication skills with the ability to convey complex scientific concepts to both technical and non-technical stakeholders 

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 $204,000 to $223,250 depending on skills, competency, and the market demand for your expertise.

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