Experience with computational chemistry and materials science python libraries, including one or more of: * pymatgen * Atomic Simulation Environment (ASE) * RDKit * matminer * FireWorks * scikit ...
Experience with computational chemistry and materials science python libraries, including one or more of: * pymatgen * Atomic Simulation Environment (ASE) * RDKit * matminer * FireWorks * scikit ...
Computational Scientist Rdkit information
What is a Computational Scientist specializing in RDKit?
A Computational Scientist specializing in RDKit is a professional who uses computational methods and the RDKit cheminformatics toolkit to analyze and model chemical structures and reactions. They often work in fields like drug discovery, materials science, or chemical engineering, leveraging RDKit for tasks such as molecular fingerprinting, property prediction, virtual screening, and data visualization. Their expertise combines advanced programming skills, a strong understanding of chemistry, and the ability to develop or optimize algorithms for chemical data analysis.
What are the key skills and qualifications needed to thrive as a Computational Scientist working with RDKit, and why are they important?
To thrive as a Computational Scientist using RDKit, you need a strong background in cheminformatics, computational chemistry, and programming, typically with an advanced degree in chemistry, bioinformatics, or a related field. Proficiency in Python, familiarity with RDKit libraries, and experience using molecular modeling and data analysis tools are essential. Critical thinking, problem-solving, and effective collaboration are important soft skills for translating scientific questions into computational solutions. These competencies enable accurate molecular data analysis, innovation in research, and successful teamwork in interdisciplinary environments.
What is the difference between Computational Scientist Rdkit vs Computational Chemist?
| Aspect | Computational Scientist Rdkit | Computational Chemist |
|---|---|---|
| Required Credentials | Degree in Chemistry, Bioinformatics, or related; programming skills in Python; familiarity with RDKit | Degree in Chemistry, Chemical Engineering, or related; strong background in molecular modeling and programming |
| Work Environment | Research labs, biotech companies, pharmaceutical firms; focus on software development and data analysis | Academic or industrial labs; focus on experimental design, molecular simulations, and data interpretation |
| Industry Usage | Used in cheminformatics, drug discovery, and molecular data analysis | Applied in pharmaceuticals, materials science, and chemical research |
Computational Scientist Rdkit specializes in developing and applying cheminformatics tools using RDKit, often combining programming and data analysis. Computational Chemist focuses on molecular modeling, simulations, and chemical research. While both roles require chemistry knowledge and programming skills, the Computational Scientist Rdkit role emphasizes software development and data processing, whereas the Computational Chemist emphasizes experimental and theoretical chemistry applications.
How does a Computational Scientist working with RDKit typically collaborate with chemists and software engineers on research projects?
Computational Scientists specializing in RDKit often work closely with chemists to translate scientific questions into computational workflows, such as molecule property prediction or virtual screening. They also collaborate with software engineers to integrate RDKit functionalities into larger platforms or to optimize code for performance and scalability. Effective communication and project management are essential, as these interdisciplinary teams rely on regular meetings, shared documentation, and iterative feedback to ensure research goals are met efficiently. This collaborative environment not only fosters scientific innovation but also provides opportunities to learn from experts in related fields.
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Posted 20 days ago
Job description
Why choose between doing meaningful work and having a fulfilling life? At MITRE, you can have both. That's because MITRE people are committed to tackling our nation's toughest challenges-and we're committed to the long-term well-being of our employees. MITRE is different from most technology companies. We are a not-for-profit corporation chartered to work for the public interest, with no commercial conflicts to influence what we do. The R&D centers we operate for the government create lasting impact in fields as diverse as cybersecurity, healthcare, aviation, defense, and enterprise transformation. We're making a difference every day-working for a safer, healthier, and more secure nation and world. Our workplace reflects our values. We offer competitive benefits, exceptional professional development opportunities for career growth, and a culture of innovation that embraces adaptability, collaboration, technical excellence, and people in partnership. If this sounds like the choice you want to make, then choose MITRE - and make a difference with us. Department Summary: MITRE Technology and Engineering (MTE)'s Chemical and Optical Sciences Department serves as a vanguard for MITRE to meet the future needs of our customers, requiring technical excellence while encouraging creativity and fostering interests in current and emerging technologies across its diverse employees. Your future colleagues are a collegial team from diverse technical backgrounds who work across MITRE's sponsors and partners focused on the public good. Roles & Responsibilities: * Develop deep learning and classical machine learning (ML) models for applications in chemistry and material science
* Building ML pipelines and statistical analysis
* Partner with experimentalists to design and develop new ML algorithms
* Work in the public interest to provide novel materials solutions to our sponsors' most critical problems
* Be an independent contributor in laboratory experimentation efforts related to new materials fabrication, characterization, and analysis
* Be familiar with emerging materials concepts and be able to formulate experiments focused on validating the applicability of said concepts to a variety of different application/mission spaces
* Interface with sponsors to discuss their most critical technical problems
* Be able to propose novel materials-based ideas within MITRE's internal research and development program.
* As needed and desired, contribute to other technical tasks requiring physical science and engineering expertise, including, but not limited to, next-generation materials for microelectronics.
* Some domestic travel will be necessary. Basic Qualifications: * PhD with relevant experience who can immediately contribute at this job level
* Ph.D. in Chemistry, Materials Science, Chemical Engineering, Computational Chemistry, Materials Informatics, Physics, Computer Science or a closely related STEM discipline (or MS with additional experience).
* Proficiency in Python and data science core libraries NumPy, PyTorch, JAX, pandas scikit-learn
* Familiarity with software engineering best practices (version control, documentation) and open-source contributions
* Firm grasp of materials science and engineering, with an emphasis on polymer/elastomer composites.
* Demonstrated ability to communicate complex technical concepts to multidisciplinary teams and government sponsors.
* Experience leading independent research efforts and transitioning innovative concepts into operationally relevant capabilities.
* Strong systems thinking and ability to connect fundamental science with mission outcomes.
* The ability to obtain a Department of War SECRET clearance
* Per the U.S. Government's eligibility requirements, you must be a U.S Citizen to be considered for a security clearance.
* This position requires a minimum of 4 days a week on-site Preferred Qualifications: * Experience applying AI to laboratory automation, including autonomous experimentation, inverse design, or closed-loop optimization.
* Peer-reviewed publications applying AI/ML to chemistry and/or materials science
* Experience developing and applying deep learning methods for scientific discovery, including graph neural networks (GNNs), transformer architectures, diffusion models, flow matching models, and representation learning for molecular and materials systems.
* Understanding of symmetry-aware ML concepts relevant to materials science, including equivariant neural networks, geometric deep learning, and physics-informed or symmetry-preserving model architectures.
* Experience with computational chemistry and materials science python libraries, including one or more of:
* pymatgen
* Atomic Simulation Environment (ASE)
* RDKit
* matminer
* FireWorks
* scikit-learn
* PyTorch
* Familiarity with atomistic simulation methods, molecular modeling, density functional theory (DFT), molecular dynamics (MD), or high-throughput computational screening workflows.
* Experience with foundation models, large language models, scientific ML, AI agents, or autonomous research systems for scientific reasoning and discovery.
* Record of open-source software contributions, or successful transition of research into operational capabilities.
* Demonstrated success leading multidisciplinary teams spanning AI, chemistry, materials science, software engineering, robotics, and systems engineering.
* Experience identifying emerging technologies and shaping research strategies aligned with national security priorities.
* Passion for advancing trustworthy and responsible AI for scientific applications.
* Excellent written and verbal communication skills with technical and executive stakeholders
* Active or current DoD security clearance (Secret or higher). This requisition requires the candidate to have a minimum of the following clearance(s):
None This requisition requires the hired candidate to have or obtain, within one year from the date of hire, the following clearance(s):
Secret Salary compensation range and midpoint:
$143,600 - $179,500 - $215,400 Annual Work Location Type:
Onsite 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. MITRE intends to maintain a website that is fully accessible to all individuals. If you are unable to search or apply for jobs and would like to request a reasonable accommodation for any part of MITRE's employment process, please email for general support and for intern positions. This service is for individuals requiring reasonable accommodation requests. Please note that vendor solicitations will not receive a reply. Benefits information may be found here . Copyright © 1997-2026, The MITRE Corporation. All rights reserved. MITRE is a registered trademark of The MITRE Corporation. Material on this site may be copied and distributed with permission only.
* Building ML pipelines and statistical analysis
* Partner with experimentalists to design and develop new ML algorithms
* Work in the public interest to provide novel materials solutions to our sponsors' most critical problems
* Be an independent contributor in laboratory experimentation efforts related to new materials fabrication, characterization, and analysis
* Be familiar with emerging materials concepts and be able to formulate experiments focused on validating the applicability of said concepts to a variety of different application/mission spaces
* Interface with sponsors to discuss their most critical technical problems
* Be able to propose novel materials-based ideas within MITRE's internal research and development program.
* As needed and desired, contribute to other technical tasks requiring physical science and engineering expertise, including, but not limited to, next-generation materials for microelectronics.
* Some domestic travel will be necessary. Basic Qualifications: * PhD with relevant experience who can immediately contribute at this job level
* Ph.D. in Chemistry, Materials Science, Chemical Engineering, Computational Chemistry, Materials Informatics, Physics, Computer Science or a closely related STEM discipline (or MS with additional experience).
* Proficiency in Python and data science core libraries NumPy, PyTorch, JAX, pandas scikit-learn
* Familiarity with software engineering best practices (version control, documentation) and open-source contributions
* Firm grasp of materials science and engineering, with an emphasis on polymer/elastomer composites.
* Demonstrated ability to communicate complex technical concepts to multidisciplinary teams and government sponsors.
* Experience leading independent research efforts and transitioning innovative concepts into operationally relevant capabilities.
* Strong systems thinking and ability to connect fundamental science with mission outcomes.
* The ability to obtain a Department of War SECRET clearance
* Per the U.S. Government's eligibility requirements, you must be a U.S Citizen to be considered for a security clearance.
* This position requires a minimum of 4 days a week on-site Preferred Qualifications: * Experience applying AI to laboratory automation, including autonomous experimentation, inverse design, or closed-loop optimization.
* Peer-reviewed publications applying AI/ML to chemistry and/or materials science
* Experience developing and applying deep learning methods for scientific discovery, including graph neural networks (GNNs), transformer architectures, diffusion models, flow matching models, and representation learning for molecular and materials systems.
* Understanding of symmetry-aware ML concepts relevant to materials science, including equivariant neural networks, geometric deep learning, and physics-informed or symmetry-preserving model architectures.
* Experience with computational chemistry and materials science python libraries, including one or more of:
* pymatgen
* Atomic Simulation Environment (ASE)
* RDKit
* matminer
* FireWorks
* scikit-learn
* PyTorch
* Familiarity with atomistic simulation methods, molecular modeling, density functional theory (DFT), molecular dynamics (MD), or high-throughput computational screening workflows.
* Experience with foundation models, large language models, scientific ML, AI agents, or autonomous research systems for scientific reasoning and discovery.
* Record of open-source software contributions, or successful transition of research into operational capabilities.
* Demonstrated success leading multidisciplinary teams spanning AI, chemistry, materials science, software engineering, robotics, and systems engineering.
* Experience identifying emerging technologies and shaping research strategies aligned with national security priorities.
* Passion for advancing trustworthy and responsible AI for scientific applications.
* Excellent written and verbal communication skills with technical and executive stakeholders
* Active or current DoD security clearance (Secret or higher). This requisition requires the candidate to have a minimum of the following clearance(s):
None This requisition requires the hired candidate to have or obtain, within one year from the date of hire, the following clearance(s):
Secret Salary compensation range and midpoint:
$143,600 - $179,500 - $215,400 Annual Work Location Type:
Onsite 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. MITRE intends to maintain a website that is fully accessible to all individuals. If you are unable to search or apply for jobs and would like to request a reasonable accommodation for any part of MITRE's employment process, please email for general support and for intern positions. This service is for individuals requiring reasonable accommodation requests. Please note that vendor solicitations will not receive a reply. Benefits information may be found here . Copyright © 1997-2026, The MITRE Corporation. All rights reserved. MITRE is a registered trademark of The MITRE Corporation. Material on this site may be copied and distributed with permission only.
About MITRE
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Why choose between doing meaningful work and having a fulfilling life? At MITRE, you can have both. That's because MITRE people are committed to tackling our nation's toughest challenges-and we're committed to the long-term well-being of our employees. MITRE is different from most technology companies. We are a not-for-profit corporation chartered to work for the public interest, with no commercial conflicts to influence what we do. The R&D centers we operate for the government create lasting impact in fields as diverse as cybersecurity, healthcare, aviation, defense, and enterprise transformation. We're making a difference every day-working for a safer, healthier, and more secure nation and world. Our workplace reflects our values. We offer competitive benefits, exceptional professional development opportunities, and a culture of innovation that embraces diversity, inclusion, flexibility, collaboration, and career growth. If this sounds like the choice you want to make, then choose MITRE-and make a difference with us. MITRE is a trusted operator of federally funded research and development centers and we're on a mission to make the world a safer place-for all of humanity, today and in the future. To deliver on our mission, we need the world's best talent and leaders-groundbreakers and partnership-builders on a global scale in areas like healthcare, artificial intelligence, critical infrastructure resiliency, pandemic management, and cybersecurity. In return, we have the privilege of backing you with thousands of technical experts in diverse fields, a culture of innovation and knowledge sharing, access to data and resources uniquely available to MITRE through our wide-ranging partnerships across government, industry and academia.
Industry
It services
Company size
5,001 - 10,000 Employees
Headquarters location
McLean, VA, US
Year founded
1958