Postdoctoral Research Associate - Isayev Lab

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.