6 papers
Hybrid DiffractGPT-Rietveld Refinement Framework for Automated X-ray Diffraction Analysis
Charles Rhys Campbell, Justin Ely, Jaehyung Lee +2
X-ray diffraction (XRD) is fundamental to structural materials characterization, yet transforming a raw powder pattern into a refined crystal structure still demands considerable d…
Hallucination Detector: A hybrid LLM and Semantic Scholar tool calling for detecting hallucination in scientific literature on AtomGPT.org
Harichandana Neralla, Jaehyung Lee, Aldo H. Romero +1
Large language models are now commonly used as partners in scientific writing, and this shift has brought a subtler type of failure: made-up references. Fabricated authors, bogus D…
BatteryMat: a hierarchical machine-learning and DFT framework for average-voltage screening of lithium-ion cathode materials
Jaehyung Lee, Charles Rhys Campbell, Kent Zhang +1
Density functional theory (DFT) predicts cathode voltages accurately but does not scale to the combinatorial chemical spaces of modern materials databases, while pure machine-learn…
SlaKoNet-VQD: A universal Slater-Koster tight-binding Hamiltonian for variational quantum band-structure calculations on near-term hardware
Akshaya Ajith, Jaehyung Lee, Charles Rhys Campbell +1
Variational quantum algorithms such as VQE and VQD are promising for near-term electronic structure calculations, but for periodic solids their reach is limited by the cost of buil…
RamanGPT: Bidirectional Mapping Between Crystal Structures and Raman Spectra with Graph Neural Networks and Generative Transformers
Frank M. Abel, Jaehyung Lee, Charles R. Campbell +1
Raman spectroscopy is one of the most accessible vibrational probes in materials laboratories, but its forward problem (structure to spectrum) is bottlenecked by the cost of densit…
From Photons to Electrons: Accelerated Materials Discovery via Random Libraries and Automated Scanning Transmission Electron Microscopy
Boris Slautin, Kamyar Barakati, Utkarsh Pratiush +10
The real-world implementation of materials prediction algorithms remains limited by persistent characterization bottlenecks in materials discovery, where photon-based probe techniq…