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physics.chem-ph2024★ 6 cited
End-to-End Crystal Structure Prediction from Powder X-Ray Diffraction
Qingsi Lai, Fanjie Xu, Lin Yao +8
Powder X-ray diffraction (PXRD) is a prevalent technique in materials characterization. While the analysis of PXRD often requires extensive human manual intervention, and most auto…
physics.chem-ph2023★ 6 cited
Highly Accurate Quantum Chemical Property Prediction with Uni-Mol+
Shuqi Lu, Zhifeng Gao, Di He +2
Recent developments in deep learning have made remarkable progress in speeding up the prediction of quantum chemical (QC) properties by removing the need for expensive electronic s…