Description Job Title Postdoctoral Research Associate in Computational Chemistry and Data Science ... RDKit). * Experience in machine learning for materials discovery including the use of, e.g ...
Description Job Title Postdoctoral Research Associate in Computational Chemistry and Data Science ... RDKit). * Experience in machine learning for materials discovery including the use of, e.g ...
Postdoctoral Research Associate in Computational Chemistry and Data Science
Los Alamos, NM · On-site +1
... computational chemistry and data science. The successful candidate will work at the exciting ... RDKit). * Experience in machine learning for materials discovery including the use of, e.g ...
Postdoctoral Research Associate in Computational Chemistry and Data Science
Los Alamos, NM · On-site +1
... computational chemistry and data science. The successful candidate will work at the exciting ... RDKit). * Experience in machine learning for materials discovery including the use of, e.g ...
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.
What are popular job titles related to Computational Scientist Rdkit jobs in New Mexico? For Computational Scientist Rdkit jobs in New Mexico, the most frequently searched job titles are:
What job categories do people searching Computational Scientist Rdkit jobs in New Mexico look for? The top searched job categories for Computational Scientist Rdkit jobs in New Mexico are:
Postdoctoral Research Associate in Computational Chemistry and Data Science
Los Alamos, NM • On-site
Full-time
Medical, Dental, Vision, Life, Retirement, PTO
Posted 24 days ago
Los Alamos National Laboratory rating
9.2
Based on 33 frontline employees who took The Breakroom Quiz
7th of 105 rated laboratories
Job description
Description
Job Title Postdoctoral Research Associate in Computational Chemistry and Data Science
Location Los Alamos, NM, US
Organization Name T-DO/THEORETICAL
Minimum Salary
Maximum Salary
What You Will Do
The Physics and Chemistry of Materials group and the Quantum and Condensed Matter Physics groups in the Theoretical Division at Los Alamos National Laboratory invite applications for an immediate postdoctoral opening in computational chemistry and data science. The successful candidate will work at the exciting intersection of computational chemistry, machine learning, and kinetic simulations to advance materials design and deepen mechanistic understanding of chemical processes. This opportunity offers the chance to join a vibrant, multidisciplinary research environment that brings together leading theoretical, computational, and experimental expertise to address fundamental scientific questions with real-world applications.
What You Need
Minimum Job Requirements:
Education/Experience : Ph.D. in either theoretical/computational Chemistry, Physics, Physical Chemistry, or related area completed within the last 5 years or to be completed this summer/fall.
Clearance: The selected candidate must be a U.S. citizen and have the ability to obtain and maintain a DOE Q clearance.
The successful candidate should have:
Desired Qualifications:
In addition to the minimum requirements, the following qualifications are desired, and preference will be given to candidates satisfying ( at least one ) of them:
Work Environment:
Work Location : The work location for this position is onsite and located in Los Alamos, NM. All work locations are at the discretion of management.
Note to Applicants:
Contact one of the project members with questions about this position:
To start your application, please upload
Review of applications will begin immediately and will continue until the position is filled. The position has an initial appointment of 2 years, with a possible extension for a 3rd year depending on performance and availability of funds.
Candidates may be considered for a fellowship supported by the Center for Nonlinear Studies (CNLS). Outstanding candidates may be considered for a Director's Postdoc Fellowship or for the prestigious Richard P. Feynman, Darleane Christian Hoffman, J. Robert Oppenheimer, or Frederick Reines Distinguished Postdoc Fellowships.
Additional information on salary ranges and other benefits can be found online at https://www.lanl.gov/careers/career-options/postdoctoral-research/index.php?source=globalheadernav .
For more information about the Postdoc Program, go to https://www.lanl.gov/careers/career-options/postdoctoral-research/index.php
Due to federal restrictions contained in the current National Defense Authorization Act, citizens of the People's Republic of China-including the special administrative regions of Hong Kong and Macau-as well as citizens of the Islamic Republic of Iran, the Democratic People's Republic of Korea (North Korea), and the Russian Federation, who are not Lawful Permanent Residents ("green card" holders) are prohibited from accessing facilities that support the mission, functions, and operations of national security laboratories and nuclear weapons production facilities, which includes Los Alamos National Laboratory.
Where You Will Work
Located in Northern New Mexico, Los Alamos National Laboratory (LANL) is a multidisciplinary research institution engaged in strategic science on behalf of national security. LANL enhances national security by ensuring the safety and reliability of the U.S. nuclear stockpile, developing technologies to reduce threats from weapons of mass destruction, and solving problems related to energy, environment, infrastructure, health, and global security concerns. Our generous benefits package includes:
Additional Details
Directive 206.2 - Employment with Triad requires a favorable decision by NNSA indicating employee is suitable under NNSA Supplemental Directive 206.2 . Please note that this requirement applies only to citizens of the United States. Foreign nationals are subject to a similar requirement under DOE Order 142.3A.
No Clearance: Position does not require a security clearance. Selected candidates will be subject to drug testing and other pre-employment background checks.
New-Employment Drug Test: The Laboratory requires successful applicants to complete a new-employment drug test and maintains a substance abuse policy that includes random drug testing. Although New Mexico and other states have legalized the use of marijuana, use and possession of marijuana remain illegal under federal law. A positive drug test for marijuana will result in termination of employment, even if the use was pre-offer.
Internal Applicants: Regular appointment employees who have served the required period of continuous service in their current position are eligible to apply for posted jobs throughout the Laboratory. If an employee has not served the required period of continuous service, they may only apply for Laboratory jobs with the documented approval of their Division Leader. Please refer to Policy Policy P701 for applicant eligibility requirements.
Incentive Compensation Program: For general program information refer to the Student Programs web page: https://www.lanl.gov/careers/career-options/student-internships/index.php
Equal Opportunity: Los Alamos National Laboratory is an equal opportunity employer. All employment practices are based on qualification and merit, without regard to protected categories such as race, color, national origin, ancestry, religion, age, sex, gender identity, sexual orientation, marital status or spousal affiliation, physical or mental disability, medical conditions, pregnancy, status as a protected veteran, genetic information, or citizenship within the limits imposed by applicable federal, state and local laws and regulations.
The Laboratory is also committed to making our workplace accessible to individuals with disabilities and will provide reasonable accommodations, upon request, for individuals to participate in the application and hiring process. To request a disability accommodation, email applyhelp@lanl.gov or call (505) 664-6947, opt. 3.
Instructions on How to Activate/Create a LANL Jobs Account:
Follow the instructions below if you have ever had an employee Z number, been a contractor, or received Los Alamos Lab insurance coverage to activate your account:
Follow the instructions below if you if you have never been employed with the Lab or received insurance coverage to create an account:
How to Apply: Login to Your Account to Complete the Application Process
If you experience any technical issues, please email applyhelp@lanl.gov for assistance.
Employment Status Full Time
Appointment Type Postdoc
Postdoc
Job Title Postdoctoral Research Associate in Computational Chemistry and Data Science
Location Los Alamos, NM, US
Organization Name T-DO/THEORETICAL
Minimum Salary
Maximum Salary
What You Will Do
The Physics and Chemistry of Materials group and the Quantum and Condensed Matter Physics groups in the Theoretical Division at Los Alamos National Laboratory invite applications for an immediate postdoctoral opening in computational chemistry and data science. The successful candidate will work at the exciting intersection of computational chemistry, machine learning, and kinetic simulations to advance materials design and deepen mechanistic understanding of chemical processes. This opportunity offers the chance to join a vibrant, multidisciplinary research environment that brings together leading theoretical, computational, and experimental expertise to address fundamental scientific questions with real-world applications.
What You Need
Minimum Job Requirements:
Education/Experience : Ph.D. in either theoretical/computational Chemistry, Physics, Physical Chemistry, or related area completed within the last 5 years or to be completed this summer/fall.
Clearance: The selected candidate must be a U.S. citizen and have the ability to obtain and maintain a DOE Q clearance.
The successful candidate should have:
- Strong knowledge and demonstrated experience in electronic-structure calculations and/or data science/machine leaning as supported by an excellent record of scientific publications.
- Experience with chemical thermodynamics and kinetics calculations, or computational chemistry for materials design.
- Experience programming in high-level languages, particularly Python, and experience working in high-performance computing environments.
- Ability to work creatively and independently while learning from and collaborating with experts as part of a multidisciplinary team.
- Strong communication and writing skills, as demonstrated by publications, cover letter, and interview.
Desired Qualifications:
In addition to the minimum requirements, the following qualifications are desired, and preference will be given to candidates satisfying ( at least one ) of them:
- Experience in chemical kinetics codes such as Cantera or RMG, or in running electronic structure calculations using Gaussian 16 code and/or VASP code.
- Experience in performing high-throughput calculations using high-throughput frameworks (e.g., pyiron, aflow, or pymatgen, etc) and/or using cheminformatics tools (e.g., RDKit).
- Experience in machine learning for materials discovery including the use of, e.g., Pytorch, Tensorflow, JAX, and machine learning packages for molecular systems (e.g., Chemprop).
- Experience with high-performance computing, GPU programming, parallel programming, and related paradigms.
- Willingness to work productively on multiple projects.
Work Environment:
Work Location : The work location for this position is onsite and located in Los Alamos, NM. All work locations are at the discretion of management.
Note to Applicants:
Contact one of the project members with questions about this position:
- Ivana (née Matanovic) Gonzales (ivana@lanl.gov)
- Wilton Kort-Kamp (kortkamp@lanl.gov)
- Alex Munoz (alexmunoz@lanl.gov)
To start your application, please upload
- CV with full publication list
- a brief statement of research interests and future plans (maximum of one page),
- the contacts of at least three references.
Review of applications will begin immediately and will continue until the position is filled. The position has an initial appointment of 2 years, with a possible extension for a 3rd year depending on performance and availability of funds.
Candidates may be considered for a fellowship supported by the Center for Nonlinear Studies (CNLS). Outstanding candidates may be considered for a Director's Postdoc Fellowship or for the prestigious Richard P. Feynman, Darleane Christian Hoffman, J. Robert Oppenheimer, or Frederick Reines Distinguished Postdoc Fellowships.
Additional information on salary ranges and other benefits can be found online at https://www.lanl.gov/careers/career-options/postdoctoral-research/index.php?source=globalheadernav .
For more information about the Postdoc Program, go to https://www.lanl.gov/careers/career-options/postdoctoral-research/index.php
Due to federal restrictions contained in the current National Defense Authorization Act, citizens of the People's Republic of China-including the special administrative regions of Hong Kong and Macau-as well as citizens of the Islamic Republic of Iran, the Democratic People's Republic of Korea (North Korea), and the Russian Federation, who are not Lawful Permanent Residents ("green card" holders) are prohibited from accessing facilities that support the mission, functions, and operations of national security laboratories and nuclear weapons production facilities, which includes Los Alamos National Laboratory.
Where You Will Work
Located in Northern New Mexico, Los Alamos National Laboratory (LANL) is a multidisciplinary research institution engaged in strategic science on behalf of national security. LANL enhances national security by ensuring the safety and reliability of the U.S. nuclear stockpile, developing technologies to reduce threats from weapons of mass destruction, and solving problems related to energy, environment, infrastructure, health, and global security concerns. Our generous benefits package includes:
- PPO or High Deductible medical insurance with the same large nationwide network
- Dental and vision insurance
- Free basic life and disability insurance
- Paid childbirth and parental leave
- Award-winning 401(k) (6% matching plus 3.5% annually)
- Learning opportunities and tuition assistance
- Flexible schedules and time off (PTO and holidays)
- Onsite gyms and wellness programs
- Extensive relocation packages (outside a 50 mile radius)
Additional Details
Directive 206.2 - Employment with Triad requires a favorable decision by NNSA indicating employee is suitable under NNSA Supplemental Directive 206.2 . Please note that this requirement applies only to citizens of the United States. Foreign nationals are subject to a similar requirement under DOE Order 142.3A.
No Clearance: Position does not require a security clearance. Selected candidates will be subject to drug testing and other pre-employment background checks.
New-Employment Drug Test: The Laboratory requires successful applicants to complete a new-employment drug test and maintains a substance abuse policy that includes random drug testing. Although New Mexico and other states have legalized the use of marijuana, use and possession of marijuana remain illegal under federal law. A positive drug test for marijuana will result in termination of employment, even if the use was pre-offer.
Internal Applicants: Regular appointment employees who have served the required period of continuous service in their current position are eligible to apply for posted jobs throughout the Laboratory. If an employee has not served the required period of continuous service, they may only apply for Laboratory jobs with the documented approval of their Division Leader. Please refer to Policy Policy P701 for applicant eligibility requirements.
Incentive Compensation Program: For general program information refer to the Student Programs web page: https://www.lanl.gov/careers/career-options/student-internships/index.php
Equal Opportunity: Los Alamos National Laboratory is an equal opportunity employer. All employment practices are based on qualification and merit, without regard to protected categories such as race, color, national origin, ancestry, religion, age, sex, gender identity, sexual orientation, marital status or spousal affiliation, physical or mental disability, medical conditions, pregnancy, status as a protected veteran, genetic information, or citizenship within the limits imposed by applicable federal, state and local laws and regulations.
The Laboratory is also committed to making our workplace accessible to individuals with disabilities and will provide reasonable accommodations, upon request, for individuals to participate in the application and hiring process. To request a disability accommodation, email applyhelp@lanl.gov or call (505) 664-6947, opt. 3.
Instructions on How to Activate/Create a LANL Jobs Account:
Follow the instructions below if you have ever had an employee Z number, been a contractor, or received Los Alamos Lab insurance coverage to activate your account:
- Select the Click Here button if you have been employed with the Lab or received insurance coverage .
- Please enter only your first and last name and current email address (an email with your validation code will be sent to you) to activate the account currently in our system.
- Enter your validation code as described in the email you receive and complete the 3-page registration form. Your account is now active, and you can apply for jobs or save to your basket. Important : Enter the validation code within 15 days to activate your account or your account will be deactivated.
Follow the instructions below if you if you have never been employed with the Lab or received insurance coverage to create an account:
- Select the Register button if you have never been employed with the Lab or received insurance coverage to Create an Account.
- From here, you will establish an account with username and password.
How to Apply: Login to Your Account to Complete the Application Process
- Click the Vacancy Name number (in blue) to view any job's details.
- Click Apply or Add to Basket to apply later. Tip : To apply for a job or save your basket, you must have a LANL jobs account.
If you experience any technical issues, please email applyhelp@lanl.gov for assistance.
Employment Status Full Time
Appointment Type Postdoc
Postdoc
What Los Alamos National Laboratory employees say
Pay
Benefits
Hours and flexibility
Workplace
Get the full story on Breakroom
About Los Alamos National Laboratory
Sourced by ZipRecruiter
Industry
Scientific research and development services
Company size
5,001 - 10,000 Employees
Headquarters location
Los Alamos, NM, US
Year founded
1943