The research group of Olexandr Isayev currently has an opening for a postdoctoral fellow starting in September 2025. Specifically, this position will focus on developing novel ML and QM algorithms for computational chemistry and prediction of chemical reactivity. You will be part of an interdisciplinary team of materials scientists, chemists, and computer scientists working to interface computational chemistry, organic chemistry, robotics with machine learning technologies to predict the properties of organic molecules.

Candidates holding a PhD in Chemistry/Computational Chemistry/Computational Science, or in a related field are encouraged to apply. Applicants should outline how they possess the following attributes required for the position:

Strong programming record. Experience in one or more programming languages such as Python, Julia or C/C++.
Experience in methodological development of QM, MD, or enchanced sampling methods
Familiarity with high-performance computing, batch queuing and high-throughput calculations.
Experience in ML algorithms and interfacing of ML methods with physics-based simulations.
Experience with one or more deep learning libraries like PyTorch or JAX.
Experience of applying active learning, reinforcement learning, multimodal learning, zero- or few-shot learning is a plus.
Initiative and interpersonal skills with desire and ability to work in a collaborative, multidisciplinary team environment.
Excellent written and oral communication skills in English.

Applications, including a cover letter and a curriculum vitae indicating your interest and relevant training should be submitted electronically via Interfolio.

Carnegie Mellon University is an equal opportunity employer. It does not discriminate in admission, employment, or administration of its programs or activities on the basis of race, color, national origin, sex, disability, age, sexual orientation, gender identity, pregnancy or related condition, family status, marital status, parental status, religion, ancestry, veteran status, or genetic information.  Furthermore, Carnegie Mellon University does not discriminate and is required not to discriminate in violation of federal, state, or local laws or executive orders. Consistent with this commitment, Carnegie Mellon will no longer be requiring or considering applicant diversity statements. If you are interested in this position and have not yet submitted a diversity statement, please do not do so. If you have already submitted a diversity statement, please know that any diversity statements submitted by applicants for this opportunity will not be considered in the hiring decision.

About Carnegie Mellon University

Carnegie Mellon (www.cmu.edu) is a private, internationally ranked research university with programs in areas ranging from science, technology and business, to public policy, the humanities and the arts. More than 12,000 students in the university’s seven schools and colleges benefit from a small student-to-faculty ratio and an education characterized by its focus on creating and implementing solutions for real problems, interdisciplinary collaboration and innovation. A global university, Carnegie Mellon’s main campus in the United States is in Pittsburgh, Pa. It has campuses in California’s Silicon Valley and Qatar, and programs in Africa, Asia, Australia, Europe and Mexico.

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