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Machine Learning Computational Chemistry Jobs (NOW HIRING)

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 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

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 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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Showing results 21-40

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 Aug 12, 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.

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.
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 August 2026, with employment types broken down into 1% As Needed, 73% Full Time, 23% Part Time, 1% Temporary, and 2% Contract. Highlights an 88% Physical, 2% Hybrid, and 10% Remote job distribution, with an average salary of $114,469 per year, or $55 per hour.

Machine Learning Engineer

Kanak Elite Services Inc

Bodega Bay, CA • Remote

Contractor

Re-posted 28 days ago

Job description

Hello There,

My name is Himanshu Sharma, and I serve as the Recruitment Lead at Kanak-IT INC. I am reaching out to share an excellent career opportunity for the role of Machine Learning Engineer with our esteemed client. If you are interested then please share your updated resume at Himanshu01@kanakits.com .

Job Description

Title:  Machine Learning Engineer
Location:  South San Francisco, CA  - hybrid role in Bay Arear
Position Type:  Contract 
 

Note: DO NOT SEND WITHOUT MOLECULAR EXPERIENCE, 

Work on ML workflows for molecular property prediction & generative modeling to accelerate drug discovery. 3–5 yrs esp. or PhD with publications in molecular design.

Must have Masters or PH.D. Must have experience in working environment or while getting Master’s or no to very little work exp with PH.D  in Molecular design. Need to have portfolio of their work or be published. Find me Machine Learning with Molecular experience in Bay Area or someone who will relocate as last resort. 
MindSource is looking for a Machine Learning Engineer to join our client's team in South San Francisco, CA.  They will be developing and deploying advanced computational methods for molecular design.  This is a 12-month hybrid contract.  

About the Role

  • Build pipelines for probabilistic molecular property prediction and Bayesian acquisition to power active learning–driven drug discovery.
  • Engineer workflows for molecular generative modeling and other innovative design approaches.
  • Collaborate with machine learning scientists, engineers, computational chemists, and biologists.
  • Partner with therapeutic development teams to analyze existing molecules and design new candidates.
  • Contribute to ongoing initiatives while driving new research directions.

Qualifications

  • PhD in Computer Science, Chemistry, Chemical Engineering, Computational Biology, Physics, or related quantitative field — OR MS + 3+ years of relevant industry experience.
  • Demonstrated expertise in production-ready ML workflows (e.g., PyTorch + Lightning + Weights & Biases).
  • Strong track record of achievement (e.g., high-impact first-author publication or equivalent).
  • Excellent written, visual, and verbal communication skills.

Preferred Experience

  • Knowledge of physical modeling (e.g., molecular dynamics) and cheminformatics (e.g., RDKit).
  • Background in molecular property prediction, computational chemistry, de novo drug design, medicinal chemistry, small molecule design, self-supervised learning, geometric deep learning, Bayesian optimization, probabilistic modeling, or statistical methods.
  • Hands-on experience with Python, PyTorch, Torch Geometric, PyTorch Lightning, RDKit, and BoTorch.
  • Public portfolio of computational projects (e.g., GitHub).