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Machine Learning Computational Chemistry Jobs in San Ramon, CA

LLNL

Machine Learning (ML) Bioengineer

Livermore, CA · On-site

$9.7K/wk

You will leverage in-house computational tools and contribute to the design, training, and evaluation of new machine learning-based methods. Depending on your assignment, this position may offer a ...

LLNL

Machine Learning (ML) Bioengineer

Livermore, CA

You will leverage in-house computational tools and contribute to the design, training, and evaluation of new machine learning-based methods. Depending on your assignment, this position may offer a ...

LLNL

Machine Learning (ML) Bioengineer

Livermore, CA · On-site

You will leverage in-house computational tools and contribute to the design, training, and evaluation of new machine learning-based methods. Depending on your assignment, this position may offer a ...

Chemify Ltd

Staff CADD Scientist

San Francisco, CA · On-site +1

Mentor computational chemists and junior CADD scientists; partner with the Head of Advanced Machine Learning on hiring and growth; act as the scientific interface with customers on commercial ...

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All JobsMachine Learning Computational Chemistry JobsMachine Learning Computational Chemistry Jobs in San Ramon, CA

Machine Learning Computational Chemistry information

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 cities near San Ramon, CA are hiring for Machine Learning Computational Chemistry jobs? Cities near San Ramon, CA 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 San Ramon, CA as of July 2026, with employment types broken down into 1% Internship, 1% As Needed, 79% Full Time, 16% Part Time, 1% Temporary, and 2% Contract. Highlights an 86% Physical, 1% Hybrid, and 13% Remote job distribution.
Senior Staff Computational Materials Engineer - MLIPs

Senior Staff Computational Materials Engineer - MLIPs

Lam Research Corporation

Fremont, CA • On-site

$114K - $157K/yr

Full-time

Posted 7 days ago

Lam Research rating

8.7

Company rating: 8.7 out of 10

Based on 45 frontline employees who took The Breakroom Quiz

48th of 433 rated machine equipment manufacturers

Job description

The group you'll be a part of
In the Semiverse Solutions Team, we are dedicated to excellence in the virtual experimentation of Lam's etch and deposition processes. We drive innovation to ensure our cutting-edge solutions are helping to solve the biggest challenges in the semiconductor industry.
The impact you'll make
As a Senior Staff Computational Materials - MLIPs Engineer at Lam, you will operate on cutting-edge technology, harnessing atomic precision, materials science, and surface engineering to push technical boundaries. Your role involves identifying new and advanced processes and chemical formulations. Your expertise and knowledge will play a crucial role in our customers' success, making an impact on next generation semiconductor technologies.
What you'll do
Computational Chemistry
  • Perform first-principles calculations and atomistic modeling to investigate reaction mechanisms, surface chemistry, plasma-surface interactions, and materials behavior
  • Generate high fidelity training datasets from quantum chemistry and density functional theory (DFT) calculations to support development of next-generation simulation capabilities
  • Utilize computational chemistry learning to support process engineering research & development, and process/chamber/feature simulations
  • Compile and evaluate modeling data to provide guidance on chemistries and materials, as well as appropriate limits and variables for process specifications
  • Communicate chemistry and process insights clearly through presentations and technical discussions with stakeholders

Machine Learning for Atomistic Simulations
  • Evaluate machine learning interatomic potential (MLIP) architectures (e.g. MACE, SevenNet)
  • Design, train, validate and deploy MLIP architectures using DFT reference data to establish predictive molecular dynamics simulations for various semiconductor device materials and process chemistry applications
  • Build scalable workflows for data generation, active learning, model training, uncertainty quantification, and validation of ML-based force fields

Software/Infrastructure
  • Collaborate with software engineers and domain scientists to integrate MLIP capabilities into simulation platforms and digital twin solutions

Leadership
  • Provide technical leadership in computational materials science, computational chemistry, and machine learning methodologies; mentor engineers and influence cross-functional technology roadmaps
  • Drive identification, evaluation, and adoption of emerging simulation and AI technologies that create strategic advantage in semiconductor process development

Who we're looking for
  • Ph.D. in Computational Chemistry, Chemistry, Chemical Engineering or Materials Science (or equivalent)
  • 8+ years of industry experience, post Ph.D.
  • Experience using DFT software (e.g. Gaussian, Quantum Espresso)
  • Experience with frontier molecular orbital analysis and full reaction pathway studies
  • Experience applying quantum chemistry fundamentals to solve challenges related to semiconductor processes and materials applications
  • Experience developing, training, validating, and deploying MLIP architectures (e.g. MACE, SevenNet)
  • Experience with reactive molecular dynamics (e.g. ReaxFF)
  • Proficiency in scientific programming using Python, or related languages
  • Experience utilizing high performance computing (HPC) environments for large-scale simulations and data analysis
  • Demonstrated ability to independently solve complex technical problems and communicate results to multidisciplinary teams
  • Strong organizational skills and demonstrated ability to manage multiple tasks simultaneously
  • Ability to react to shifting priorities to meet business needs and deadlines

Preferred qualifications
  • Experience defining technical strategy for atomistic simulations, machine learning, or scientific computing capabilities
  • Experience translating advanced simulation and AI technologies into engineering solutions that impact product development
  • Experience leading collaborations with universities, national laboratories, or external technology partners

Our commitment
We believe it is important for every person to feel valued, included, and empowered to achieve their full potential. By bringing unique individuals and viewpoints together, we achieve extraordinary results.
Lam Research ("Lam" or the "Company") is an equal opportunity employer. Lam is committed to and reaffirms support of equal opportunity in employment and non-discrimination in employment policies, practices and procedures on the basis of race, religious creed, color, national origin, ancestry, physical disability, mental disability, medical condition, genetic information, marital status, sex (including pregnancy, childbirth and related medical conditions), gender, gender identity, gender expression, age, sexual orientation, or military and veteran status or any other category protected by applicable federal, state, or local laws. It is the Company's intention to comply with all applicable laws and regulations. Company policy prohibits unlawful discrimination against applicants or employees.
Lam offers a variety of work location models based on the needs of each role. Our hybrid roles combine the benefits of on-site collaboration with colleagues and the flexibility to work remotely and fall into two categories - On-site Flex and Virtual Flex. 'On-site Flex' you'll work 3+ days per week on-site at a Lam or customer/supplier location, with the opportunity to work remotely for the balance of the week. 'Virtual Flex' you'll work 1-2 days per week on-site at a Lam or customer/supplier location, and remotely the rest of the time.
Salary
CA San Francisco Bay Area Salary Range for this position: $166,000.00 - $350,000.00.
The above salary range for this position is relevant to applicants that reside or work onsite in the California, San Francisco Bay Area only. Salary offers will depend on factors that include the location you work from, your level, education, training, specific skills, years of experience and comparison to other employees already in this role. Actual salary may vary from salary offered due to numerous factors including but not limited to unpaid time off, unpaid leave, company mandated shutdown, and other relevant factors.
Our Perks and Benefits
At Lam, our people make amazing things possible. That's why we invest in you throughout the phases of your life with a comprehensive set of outstanding benefits.

What Lam Research employees say

Pay

Benefits

Hours and flexibility

Workplace

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About Lam Research

Sourced by ZipRecruiter

Lam Research designs and builds products for semiconductor manufacturing, including equipment for thin film deposition, plasma etch, photoresist strip, and wafer cleaning processes.

Industry

Manufacturing

Company size

10,000+ Employees

Headquarters location

Fremont, CA, US

Year founded

1980

Social media

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