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Machine Learning Computational Chemistry Jobs in Texas

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Machine Learning Computational Chemistry information

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$21.5K

$100.7K

$186K

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

As of Aug 9, 2026, the average yearly pay for machine learning computational chemistry in Texas is $100,668.00, according to ZipRecruiter salary data. Most workers in this role earn between $67,716.00 and $135,872.00 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.
What job categories do people searching Machine Learning Computational Chemistry jobs in Texas look for? The top searched job categories for Machine Learning Computational Chemistry jobs in Texas are:
What cities in Texas are hiring for Machine Learning Computational Chemistry jobs? Cities in Texas with the most Machine Learning Computational Chemistry job openings:

Molecular Dynamics and Aerospace Engineer

Booz Allen Hamilton

Houston, TX

$86K - $198K/yr

Full-time

Medical, Life, Retirement, PTO

Posted 8 days ago


Booz Allen Hamilton rating

8.9

Company rating: 8.9 out of 10

Based on 49 frontline employees who took The Breakroom Quiz

9th of 72 rated business consultants


Job description

Molecular Dynamics and Aerospace Engineer

The Opportunity:

You will support the client by tackling the challenges of contamination of spacecraft and other assets by modeling the complex interactions between dust particles, the space environment, and spacecraft. To do so, they develop and use advanced computational modeling tools and techniques.

As a molecular dynamics and granular mechanics simulation engineer on the Team, you will be responsible for developing particle-scale physics models that resolve contact mechanics, cohesion, and fragmentation across regolith and contaminant populations. This work centers on building MD or DEM frameworks capable of capturing wheel-regolith interactions. As a senior engineer, you will architect and implement computational approaches, guide strategy, and mentor junior staff.

Join us. The world can't wait.

You Have:

  • 6+ years of experience of modeling and simulation of physical phenomena, systems using molecular dynamics (MD), or discrete element method (DEM)
  • Experience developing MD or DEM simulation frameworks
  • Experience developing and maintaining software to implement analytical and computational models
  • Experience programming in Python or C++
  • Experience in data processing and statistical techniques
  • Experience with MD or DEM tools, such as LAMMPS, GROMACS, NAMD, or Ansys Rocky
  • Experience writing technical documentation or scientific publications
  • Ability to work in both a team and independent environment and take ownership of assigned tasks
  • Ability to obtain a Secret clearance
  • Master's degree in a Physics, Mechanical Engineering, Aerospace Engineering, Computer Science, Astronomy, Astrophysics, Applied Mathematics, Computational Physics, Computational Chemistry, Materials Science, or Biophysics field

Nice If You Have:

  • Experience modeling plasma or dust-plasma coupling
  • Experience coupling MD or DEM solvers to Eulerian computational fluid dynamics solvers.
  • Experience applying machine learning (ML) to solve engineering problems with modern ML frameworks such as PyTorch or Tensorflow
  • Experience developing simulations using NVIDIA Warp or CUDA Python
  • Experience working with Linux environments
  • Experience producing original research and working with U.S. Government clients
  • Experience of applications to granular mechanics
  • Possession of strong verbal and written communication skills
  • Secret clearance
  • Doctorate degree in Engineering or related field

Clearance:
Applicants selected will be subject to a security investigation and may need to meet eligibility requirements for access to classified information.

Compensation

At Booz Allen, we celebrate your contributions, provide you with opportunities and choices, and support your total well-being. Our offerings include health, life, disability, financial, and retirement benefits, as well as paid leave, professional development, tuition assistance, work-life programs, and dependent care. Our recognition awards program acknowledges employees for exceptional performance and superior demonstration of our values. Full-time and part-time employees working at least 20 hours a week on a regular basis are eligible to participate in Booz Allen's benefit programs. Individuals that do not meet the threshold are only eligible for select offerings, not inclusive of health benefits. We encourage you to learn more about our total benefits by visiting the Resource page on our Careers site and reviewing Our Employee Benefits page.

Salary at Booz Allen is determined by various factors, including but not limited to location, the individual's particular combination of education, knowledge, skills, competencies, and experience, as well as contract-specific affordability and organizational requirements. The projected compensation range for this position is $86,900.00 to $198,000.00 (annualized USD). The estimate displayed represents the typical salary range for this position and is just one component of Booz Allen's total compensation package for employees. This posting will close within 90 days from the Posting Date.

Identity Statement

As part of the hiring process, we will ask you to complete an identity verification process that leverages advanced biometrics and artificial intelligence to ensure authenticity and protect against identity fraud. You are expected to be on camera during interviews and assessments. We reserve the right to take your picture to verify your identity and prevent fraud.

Candidate AI Usage Policy

AI is a part of our daily work at Booz Allen, and we are committed to the responsible and ethical use of AI tools. However, we want to ensure a fair candidate process based on your own skills and knowledge. As part of this commitment, the use of artificial intelligence (AI) or other tools to assist with responses during interviews (whether in-person or virtual) is prohibited unless permission is explicitly provided.

Work Model
Our people-first culture prioritizes the benefits of collaboration, whether it occurs in person or virtually. To support engagement and effective communication, employees working virtually are generally expected to have their cameras on during meetings.

  • Remote: If this position is listed as remote, there may still be occasions when you are required to work in person at a Booz Allen or customer facility.

  • Hybrid: If this position is listed as hybrid, you will be expected to work from a Booz Allen facility frequently, in alignment with leadership expectations and the needs of the role. You may also be required to work from or visit a customer facility.

  • Onsite: If this position is listed as onsite, work will primarily be performed at a Booz Allen office or customer facility, where employees will collaborate directly with colleagues and customers as required by the role.

Commitment to Non-Discrimination

All qualified applicants will receive consideration for employment without regard to disability, status as a protected veteran or any other status protected by applicable federal, state, local, or international law.


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About Booz Allen Hamilton

Sourced by ZipRecruiter

Booz Allen Hamilton is a leading provider of management and technology consulting services to the US government in defense, intelligence, and civil markets. Headquartered in McLean, Virginia, the firm also serves major corporations, institutions, and not-for-profit organizations. Founded in 1914 by Edwin G. Booz, the company has a long-standing tradition of helping clients achieve success by delivering a wide range of consulting services that include strategic planning, human capital and learning, communication, systems development, and others. The company's mission is to empower people to change the world, and it has a reputation for maintaining the highest standards of integrity and-excellence.

Industry

It services

Company size

10,000+ Employees

Headquarters location

McLean, VA, US

Year founded

1914