Postdoctoral Research Associate- Isayev Lab

Website Carnegie Mellon University

Carnegie Mellon University: Mellon College of Science: Chemistry

Location: Pittsburgh, PA


The research group of Olexandr Isayev currently has an opening for a postdoctoral fellow starting November 2022. 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 theoretical and computational chemistry, organic chemistry, robotics with machine learning.


Candidates holding a PhD in Chemistry/Theoretical and 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++.
  • Expertise in development and implementation of electronic structure methods (including Kohn-Sham and orbital-free DFT).
  • Experience in methodology development and application for MD at the quantum level.
  • Familiarity with high-performance and GPU computing, batch queuing and high-throughput calculations.
  • Experience in ML algorithms, physics-informed ML, and interfacing of ML methods with QM simulations.
  • Experience with one or more deep learning libraries like PyTorch, TensorFlow, 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.
Carnegie Mellon University does not discriminate and Carnegie Mellon University is required not to discriminate in admission, employment, or administration of its programs or activities on the basis of race, color, national origin, sex or handicap in violation of Title VI of the Civil Rights Act of 1964, Title IX of the Educational Amendments of 1972 and Section 504 of the Rehabilitation Act of 1973 or other federal, state, or local laws or executive orders.

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