2 papers
q-bio.BM2025
Beyond Atoms: Enhancing Molecular Pretrained Representations with 3D Space Modeling
Shuqi Lu, Xiaohong Ji, Bohang Zhang +5
Molecular pretrained representations (MPR) has emerged as a powerful approach for addressing the challenge of limited supervised data in applications such as drug discovery and mat…
physics.chem-ph2025
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…