The group of Samuel M. Blau (in collaboration with the groups of Teresa Head-Gordon, Michael Mahoney, and Aditi Krishnapriyan) has an opening for a postdoctoral fellow. We are looking for someone with the desire and imagination to drive the development of a novel computational methodology for robust reaction barrier search through machine learning and optimization approaches. This will involve leveraging high- throughput DFT workflows, equivariant neural network potentials, and advanced optimization algorithms. The resulting infrastructure will enable the elucidation of complex reaction networks describing reactivity in battery electrolytes, EUV lithography, carbon capture, and beyond.
What You Will Do:
Conduct research at the intersection of computational chemistry, machine learning, and mathematical optimization.
Develop the underlying methodology and build software infrastructure as part of a collaborative team towards the following goals:
Efficiently sampling the potential energy surface around and between given reactant and product minima.
Training bespoke equivariant neural network potentials on sampled DFT data for a given reaction.
Leveraging automatic differentiation of neural network potentials to locate reaction barriers with Lagrangian path optimization and/or stochastic second-order optimization.
Combining these three core components into a differentiable pipeline to improve robustness and efficiency.
Prepare reports, research papers and presentations, and present results at meetings.
Adhere with ETA and EH&S Safety guidelines.
Additional Responsibilities as needed:
Contribute to the development of research projects and proposals.
What is Required:
A recent Ph.D. in physics/chemistry/mathematics/computer science or a related field.
Experience with PES exploration and/or machine learning and/or advanced optimization.
Excellent object-oriented code development expertise.
Excellent communication skills both verbal and written.
The ability to work as an independent researcher with a high level of scientific judgment and initiative.
Experience with transition state search.
Python programming experience.
Experience with collaborative software development via GitHub.
Demonstrated ability to support Principal Investigators in preparing proposals and project management.
For consideration, please apply with the following application materials:
Cover Letter - Describe your interest in this position and the relevance of your background.
This is a full-time, 2 year, postdoctoral appointment with the possibility of renewal based upon satisfactory job performance, continuing availability of funds and ongoing operational needs. You must have less than 3 years of paid postdoctoral experience. Salary for Postdoctoral positions depends on years of experience post-degree.
This position is represented by a union for collective bargaining purposes.
Salary will be predetermined based on postdoctoral step rates.
This position may be subject to a background check. Any convictions will be evaluated to determine if they directly relate to the responsibilities and requirements of the position. Having a conviction history will not automatically disqualify an applicant from being considered for employment.
Work will be primarily performed at Lawrence Berkeley National Lab, 1 Cyclotron Road, Berkeley, CA.
Based on University of California Policy - SARS-CoV-2 (COVID-19) Vaccination Program and U.S Federal Government requirements, Berkeley Lab requires that all members of our community obtain the COVID-19 vaccine as soon as they are eligible. As a condition of employment at Berkeley Lab, all Covered Individuals must Participate in the COVID-19 Vaccination Program by providing proof that vaccination requirements have been met or submitting a request for Exception or Deferral. Visit covid.lbl.gov for more information.
Berkeley Lab is committed to Inclusion, Diversity, Equity and Accountability (IDEA) and strives to continue building community with these shared values and commitments. Berkeley Lab is an Equal Opportunity and Affirmative Action Employer. We heartily welcome applications from women, minorities, veterans, and all who would contribute to the Lab's mission of leading scientific discovery, inclusion, and professionalism. In support of our diverse global community, all qualified applicants will be considered for employment without regard to race, color, religion, sex, sexual orientation, gender identity, national origin, disability, age, or protected veteran status.
In the world of science, Lawrence Berkeley National Laboratory (Berkeley Lab) is synonymous with excellence. Thirteen scientists associated with Berkeley Lab have won the Nobel Prize. Fifty-seven Lab scientists are members of the National Academy of Sciences (NAS), one of the highest honors for a scientist in the United States. Thirteen of our scientists have won the National Medal of Science, our nation's highest award for lifetime achievement in fields of scientific research. Eighteen of our engineers have been elected to the National Academy of Engineering, and three of our scientists have been elected into the Institute of Medicine. In addition, Berkeley Lab has trained thousands of university science and engineering students who are advancing technological innovations across the nation and around the world. Berkeley Lab is a member of the national laboratory system supported by the U.S. Department of Energy through its Office of Science. It is managed by the University of California (UC) and is charged with conducting unclassified research across a wide range of scientific disciplines. Located on a 200-acre site in the hills above the UC Berkeley campus that offers spectacular... views of the San Francisco Bay, Berkeley Lab employs approximately 4,200 scientists, engineers, support staff and students. Its budget for 2011 is $735 million, with an additional $101 million in funding from the American Recovery and Reinvestment Act, for a total of $836 million. A recent study estimates the Laboratory's overall economic impact through direct, indirect and induced spending on the nine counties that make up the San Francisco Bay Area to be nearly $700 million annually. The Lab was also responsible for creating 5,600 jobs locally and 12,000 nationally. The overall economic impact on the national economy is estimated at $1.6 billion a year. Technologies developed at Berkeley Lab have generated billions of dollars in revenues, and thousands of jobs. Savings as a result of Berkeley Lab developments in lighting and windows, and other energy-efficient technologies, have also been in the billions of dollars. Berkeley Lab was founded in 1931 by Ernest Orlando Lawrence, a UC Berkeley physicist who won the 1939 Nobel Prize in physics for his invention of the cyclotron, a circular particle accelerator that opened the door to high-energy physics. It was Lawrence's belief that scientific research is best done through teams of individuals with different fields of expertise, working together. His teamwork concept is a Berkeley Lab legacy that continues today.