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Machine Learning Computational Chemistry Jobs in Indiana

Align Technology, Inc.

$195K/yr

Leverage your knowledge of 3D computational geometry, computer vision and generative AI. What We Expect From You Focus & expertise in 3D & 2D machine learning. Excellence in 3D geometry. Passion for ...

Indiana University

Postdoctoral Fellow, Biology

Bloomington, IN · On-site

$45K - $61K/yr

... machine learning approaches for spatial population genetics. Our research integrates custom neural ... D. in computational biology, bioinformatics, computer science, or a related field. Demonstrated ...

Amgen

Experiencewith product ownership related to machine learning or therapeutic development,andadvancededucation inoneofthe following:Software Engineering,Computer Science, Computational Biology * A ...

Varsity Tutors

Linear Algebra Tutor

Indianapolis, IN · Remote

$18 - $40/hr

... machine learning, and quantum mechanics applications. * Curriculum Awareness & Adaptive Instruction ... Adapts instruction using matrix visualization tools, computational software like MATLAB or Python ...

Varsity Tutors

Linear Algebra Tutor

West Lafayette, IN · Remote

$18 - $40/hr

... machine learning, and quantum mechanics applications. * Curriculum Awareness & Adaptive Instruction ... Adapts instruction using matrix visualization tools, computational software like MATLAB or Python ...

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All JobsMachine Learning Computational Chemistry JobsMachine Learning Computational Chemistry Jobs in Indiana

Machine Learning Computational Chemistry information

See Indiana salary details

$23K

$107.3K

$198.3K

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

As of Jun 30, 2026, the average yearly pay for machine learning computational chemistry in Indiana is $107,307.00, according to ZipRecruiter salary data. Most workers in this role earn between $72,182.00 and $144,833.00 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.
What are popular job titles related to Machine Learning Computational Chemistry jobs in Indiana? For Machine Learning Computational Chemistry jobs in Indiana, the most frequently searched job titles are:
What job categories do people searching Machine Learning Computational Chemistry jobs in Indiana look for? The top searched job categories for Machine Learning Computational Chemistry jobs in Indiana are:
What cities in Indiana are hiring for Machine Learning Computational Chemistry jobs? Cities in Indiana 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 Indiana as of June 2026, with employment types broken down into 50% Full Time, and 50% Contract. Highlights an 100% In-person job distribution, with an average salary of $107,307 per year, or $51.6 per hour.

Senior Software Research Engineer

Align Technology, Inc.

On-site

$195K/yr

Full-time

Posted 8 days ago

Job description

Why This Role Matters

We are building the future of digital dentistry. Align Technology has transformed orthodontics and restorative dentistry through Invisalign, the iTero intraoral scanner, and exocad CAD/CAM-products used by clinicians in over 100 countries, backed by data from more than 20 million patients. Our Advanced Technology Development (ATD) team in Switzerland & Germany is where breakthrough ideas become real products.

As a Senior Software Research Engineer, you will work at the intersection of computer vision, generative AI, LLMs and 3D geometry to solve problems that have no textbook solutions. You will invent new ways to analyze, diagnose, simulate and visualize dental diagnostics & outcomes, turning raw 3D and 2D data and clinical imagery into intelligent, patient-specific health information. This is applied research with direct product impact: your prototypes become the features millions of patients and their dentists rely on.
Your work will span the full arc from research to early-stage product development, with 3D mesh processing and LLM integration and computational geometry as the focus:
       Research to Product Execution: Combine Exploratory Research, Requirements Analysis, Rapid Prototyping, Validation and Product Development.
       Train Deep Learning Models: Building Datasets, Working with Labelers, improving Data Quality, Iterating on Models and Analyzing results statistically.
       From Data to Clinical Diagnostics and Treatment Plans: Leveraging your DL models, LLMs and all our health data.
       Work with some of world's leading clinical practitioners to implement best practices.
       Leverage your knowledge of 3D computational geometry, computer vision and generative AI.
What We Expect From You
       Focus & expertise in 3D & 2D machine learning.
       Excellence in 3D geometry.
       Passion for delivering usable and value adding solutions.
       Love of improving human health - oral health in our case.
       Ability to think for yourself, defend your opinions and execute your research independently - whether experimenting with cutting edge 3D & vision networks or improving your own workflows.
       Willingness to stay up to date on academic literature and keep learning.
       Familiarity with current toolsets such as PyTorch, Python, C++ or similar.
       Great collaborative attitude and communication skills.
       Desire to spend meaningful time with our customers-orthodontists, dentists, and dental lab technicians-to deeply understand their clinical workflows, pain points, and unmet needs. 
       You actively leverage AI-assisted development tools-such as Claude Code, GitHub Copilot, Cursor, or similar-to accelerate prototyping, code generation, and research workflows. We expect every scientist to treat AI coding assistants as a core part of their toolkit, not an afterthought.
Required Qualifications:
       M.Sc. or Ph.D. in Computer Science, Machine Learning, Applied Mathematics, Computer Vision, or a closely related field.
       6+ years of hands-on experience building and shipping ML/DL models in an industry or advanced research setting (post-degree).
       Deep expertise in Deep Learning, 3D geometry processing, computational geometry, mesh algorithms, 2D vision and image processing. 
       Proficiency in Python and C++ for geometry processing. Familiarity with libraries such as CGAL, libigl, Open3D, trimesh, or PyTorch3D. Comfortable with GPU-accelerated workflows.
       Some experience in integrating LLM frontier models with practical uses in code.
       Solid grounding in linear algebra, statistics and optimization methods.
       Demonstrated proficiency with AI-assisted coding tools (e.g., Claude Code, GitHub Copilot, Cursor) integrated into daily development workflows.
       Professional fluency in English (written and spoken). German is a plus but not required.
Strongly Valued:
       Familiarity with medical device development workflows or regulated software (e.g., IEC 62304, FDA Class II).
       Background in dental, medical imaging, or biomechanics is a differentiator.
       Background in CAD/CAM systems.
       Track record of conference publications.

About the ATD Team
The Advanced Technology Development team operates as Align's applied research lab. We are a small, high-impact group of scientists and engineers who work 12-18 months ahead of the product roadmap. You will collaborate daily with clinicians, product managers, and engineering teams across our global offices. We value intellectual honesty, rapid experimentation, and shipping research that changes patient outcomes.
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