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Meeting MS&T25: Materials Science & Technology
Symposium Enhancing the Accessibility of Machine Learning-Enabled Experiments
Presentation Title DiffractGPT: Atomic Structure Determination from X-ray Diffraction Patterns Using a Generative Pretrained Transformer
Author(s) Kamal Choudhary
On-Site Speaker (Planned) Kamal Choudhary
Abstract Scope Crystal structure determination from powder diffraction patterns is a complex challenge in materials science, often requiring extensive expertise and computational resources. This study introduces DiffractGPT, a generative pretrained transformer model designed to predict atomic structures directly from X-ray diffraction (XRD) patterns. By capturing the intricate relationships between diffraction patterns and crystal structures, DiffractGPT enables fast and accurate inverse design. Trained on thousands of atomic structures and their simulated XRD patterns from the JARVIS-DFT data set, we evaluate the model across three scenarios: (1) without chemical information, (2) with a list of elements, and (3) with an explicit chemical formula. The results demonstrate that incorporating chemical information significantly enhances prediction accuracy. Additionally, the training process is straightforward and fast, bridging gaps between computational, data science, and experimental communities. This work represents a significant advancement in automating crystal structure determination, offering a robust tool for data-driven materials discovery and design.

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

Accelerating Scientific Discovery with Machine Learning: Data Analysis for Computational Beamlines
Adaptive Workflows for Lab of the Future
ATOMIC: Autonomous Characterization of 2D Materials Through Foundation Models
Autonomous Atomic Force Microscopy using Large Language Model Agents
DiffractGPT: Atomic Structure Determination from X-ray Diffraction Patterns Using a Generative Pretrained Transformer
Foundational Workflows for Processing Legacy Data and Realizing Domain-Specific Multi-Modal AI Models
From automated to autonomous – creating a general active learning service for self-driving laboratories
High-throughput, Ultra-fast Laser Sintering of Ceramics and Machine-learning Based Prediction on Processing-Microstructure-Property Relationships
Hypothesis Formation and Predictive Modeling of 2D Perovskite Spacer Cations Using Retrieval Augmented LLMs and Deep Kernel Learning
Ptychography Data Pipelines at the Advanced Photon Source
Pycroscopy, AEcroscopy, and data workflows: integrating customized control, data analysis and workflows in an autonomous microscopy facility

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