Inside Higher Ed · 1 week ago
Postdoctoral Fellow - Atomistic Simulations and AI for Materials Design
Baltimore, MD
Full-time
Onsite
Senior LevelJohns Hopkins University is inviting applications for a Postdoctoral Fellow position in the AtomGPTLab, led by Dr. Kamal Choudhary. The role involves developing a computational platform that integrates atomistic simulations and AI techniques to enhance the discovery of novel materials.
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Responsibilities
Conduct high-throughput DFT calculations and manage large-scale materials datasets
Develop GNN architectures for predicting materials properties from atomic graphs
Train and deploy machine-learned force fields for MD simulations and rapid screening
Fine-tune or pre-train LLMs for generation and analysis of materials structures, synthesis protocols, and characterization outputs
Build pipelines for combining experimental and simulated data for inverse design
Provide real-time computational feedback to experimental collaborators for synthesis and characterization
Lead manuscript writing, conference presentations, and contributions to open-source repositories
Mentor undergraduate and graduate students, and participate in grant proposal development
Qualification
Required
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
Benefits
Total Rewards
Health, life, career and retirement
Company
Inside Higher Ed
Inside Higher Ed is the online source for news, opinion, and jobs related to higher education.
Founded in 2004
51-200 employees
Funding
Current Stage
Growth StageTotal Funding
unknown2022-01-10Acquired
2006-08-31Series Unknown
Leadership Team
Stephanie Shweiki
Director, Foundation Partnerships
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