100+ peer-reviewed publications advancing materials science through AI and computation
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The JARVIS infrastructure is all you need for materials design
K. Choudhary | Computational Materials Science, 259, 114063 (2025)
Comprehensive overview of the JARVIS ecosystem integrating DFT, machine learning, quantum computing, and experimental methods for unified materials discovery.Read paper →
2025
- AGAPI-Agents: An Open-Access Agentic AI Platform for Accelerated Materials Design on AtomGPT.org
J. Lee, K. Choudhary et al. | arXiv:2512.11935 (2025)
Link - ChatGPT Material Explorer: Design and Implementation of a Custom GPT Assistant for Materials Science Applications
K. Choudhary | Integrating Materials and Manufacturing Innovation, 14(3), 276-283 (2025)
Link - MicroscopyGPT: Generating Atomic-Structure Captions from Microscopy Images of 2D Materials with Vision-Language Transformers
K. Choudhary et al. | The Journal of Physical Chemistry Letters (2025)
Link - SlaKoNet: A Unified Slater-Koster Tight-Binding Framework Using Neural Network Infrastructure for the Periodic Table
K. Choudhary et al. | The Journal of Physical Chemistry Letters (2025)
Link - DiffractGPT: Atomic Structure Determination from X-ray Diffraction Patterns using Generative Pre-trained Transformer
K. Choudhary | The Journal of Physical Chemistry Letters (2025)
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2024
- AtomGPT: Atomistic Generative Pretrained Transformer for Forward and Inverse Materials Design
K. Choudhary | The Journal of Physical Chemistry Letters, 15(27), 6909-6917 (2024)
Link - JARVIS-Leaderboard: A Large Scale Benchmark of Materials Design Methods
K. Choudhary et al. | npj Computational Materials, 10, 93 (2024)
Link - Recent progress in the JARVIS infrastructure for next-generation data-driven materials design
D. Wines, K. Choudhary et al. | Applied Physics Reviews, 10(4), 041302 (2023)
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2023
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