Postdoctoral Fellow - Atomistic Simulations and AI for Materials Design at InsideHigherEd

General Description The AtomGPTLab, led by Dr. Kamal Choudhary at Johns Hopkins University, invites applications for a Postdoctoral Fellow position in the fields of atomistic simulations, machine-learned force fields, and artificial intelligence (AI). The successful candidate will lead the development of a computational platform that unifies first-principles methods, classical molecular simulations, and cutting-edge AI techniques including graph neural networks (GNNs) and large language models (LLMs) to accelerate experimental design and discovery of novel materials. The research spans quantum mechanics, statistical physics, and deep learning, and aims to enable AI-guided predictions of synthesizable and functional materials such as superconductors, catalysts, semiconductors, and energy-relevant compounds. The position is embedded in an interdisciplinary and collaborative environment with active interactions across experimental groups and national laboratories. Qualifications Basic Qualifications or Specialized Certifications A PhD in Materials Science, Physics, Chemistry, Chemical Engineering, Computer Science, or a related field. Demonstrated experience in one or more of the following: Density Functional Theory (DFT), machine-learned force fields (MLFF), graph neural networks (GNNs), or large language models (LLMs). Extensive Knowledge In: First-principles simulations with packages such as VASP, Quantum ESPRESSO, GPAW. Machine-learned interatomic potentials (e.g., ALIGNN-FF). Structure-property prediction using GNNs (e.g., ALIGNN,). LLM fine-tuning and prompt engineering (e.g., HuggingFace, OpenAI, AtomGPT). Working Knowledge Of: Workflow tools (e.g.,JARVIS-Tools, ASE) and HPC environments. Software development in Python, Git-based version control, and Conda packaging. Data integration and surrogate modeling using experimental and computational datasets. Interdisciplinary collaboration and mentoring of students or junior researchers. Specific Duties two (2) Varicella vaccines; or antibody status to these diseases from laboratory testing. Blood tests for immunities to these diseases are ordinarily included in the pre-employment physical exam except for those employees who provide results of blood tests or immunization documentation from their own health care providers. Any vaccinations required for these diseases will be given at no cost in our Occupational Health office.