Postdoctoral Research Associate - Isayev Lab

Carnegie Mellon University; Pittsburgh (Allegheny County); On-site; USD 60,000 - 80,000; Full time

Job summary

The Isayev Lab at Carnegie Mellon University seeks a postdoctoral researcher to lead projects bridging computational chemistry and machine learning. Focused on developing predictive models and workflows, the successful candidate will collaborate in a dynamic lab environment.

We encourage applications from those holding a Ph.D. in related fields, with strong experience in DFT studies, machine learning, and programming. Candidates will work on advancing research in mechanistic studies and catalysis.

Qualifications

• Ph.D. in chemistry or related field required.
• Experience in computational reaction mechanisms.
• Fluency with Python and scientific computing workflows.
• Interest in machine learning and data-driven prediction.

Responsibilities

• Lead projects in computational chemistry and machine learning.
• Develop automated DFT/ML workflows.
• Collaborate with experimental groups for hypothesis testing.
• Create reusable software workflows for reaction data.

Skills

Fluency with Python

Experience with Git

Familiarity with DFT studies

Knowledge of machine learning

Education

Ph.D. in chemistry, chemical engineering, materials science, or related field

Tools

Gaussian

Q-Chem

SLURM

RDKit

Job description

The Isayev Lab at Carnegie Mellon University invites applications for a postdoctoral researcher to lead projects at the interface of computational chemistry, machine learning, reaction mechanism elucidation, and automated molecular discovery. The position is ideal for a candidate who wants to turn deep mechanistic understanding into predictive models and closed-loop discovery workflows.

Our lab develops and applies machine learning methods for computational chemistry, materials science, and molecular discovery, including transferable neural network potentials, generative molecular design, and experiment-automation workflows. The postdoc will work in a collaborative CMU environment spanning computational chemistry, AI, automated experimentation, polymer chemistry, and catalysis.

Research directions may include:

• Developing automated DFT / ML workflows for mechanistic studies of photoredox, organometallic, and radical catalytic reactions.
• Building predictive models that connect quantum-chemical descriptors, catalyst structure, substrate scope, selectivity, and reaction performance.
• Applying AIMNet2 and related ML/QM methods to accelerate conformer search, reaction-path exploration, catalyst screening, and high-throughput mechanistic modeling.
• Designing closed-loop computational–experimental campaigns for transition metal catalysis, polymer synthesis, and related catalytic transformations.
• Creating reusable, open, well-documented software workflows for reaction data generation, curation, featurization, and model deployment.
• Collaborating with experimental groups at CMU and external partners to convert mechanistic hypotheses into experimentally testable predictions.

Desired background:

• Ph.D. in chemistry, chemical engineering, materials science, or a related field.
• Strong experience in computational reaction mechanisms, especially DFT studies of organic, organometallic, photoredox, radical, or homogeneous catalytic systems.
• Fluency with Python and modern scientific computing workflows; experience with Git, HPC clusters, SLURM, Gaussian, ORCA, Q-Chem, xTB, RDKit, ASE, or related tools is highly valued.
• Interest in machine learning, statistical modeling, active learning, descriptor development, or data-driven reaction prediction.
• Ability to work closely with experimental collaborators and communicate mechanistic insight clearly.

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.