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Beyond accuracy: comprehensive alignment for AI-driven molecular design
Qiang Zhang, Xiang Zhuang, Chenyi Zhou, Yihang Zhu, Tong Xu, Tianhao Li, Dianbo Liu, Shengchao Liu, Keyan Ding, Michael Li, Emine Yilmaz, Haofen Wang, Huajun Chen
2026, 2(2): 023001. DOI: 10.1088/3050-287X/ae5f37
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Molecular electrostatic potentials from machine learning models for dipole and quadrupole predictions
Kadri Muuga, Lisanne Knijff, Chao Zhang
2026, 2(2): 025002. DOI: 10.1088/3050-287X/ae531a
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QCell: comprehensive quantum-mechanical dataset spanning diverse biomolecular fragments
Adil Kabylda, Sergio Suárez-Dou, Nils Davoine, Florian N Brünig, Alexandre Tkatchenko
2026, 2(2): 025003. DOI: 10.1088/3050-287X/ae5267
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AI-guided design of optoelectronic molecularly modified CH3NH3PbI3 perovskite thin films with improved aqueous stability
Lei Zhang, Youle Wang, Yinguo Zhou, Cunyu Li
2026, 2(2): 025006. DOI: 10.1088/3050-287X/ae6b24
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Neural-network analysis of CO adlayer structures and lateral interactions on transition metal surfaces
Bart Klumpers, Emiel J M Hensen, Ivo A W Filot
2026, 2(2): 025001. DOI: 10.1088/3050-287X/ae531b
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Bioinspired123D: generative 3D modeling system for bioinspired structures
Rachel K. Luu, Markus J. Buehler
2026, 2(2): 025004. DOI: 10.1088/3050-287X/ae61d1
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D3REAM: a framework for full-space inverse materials design with target properties via machine learning models and global optimization algorithms
Guanjian Cheng, Ke Zhou, Xin-Gao Gong, Wan-Jian Yin
2026, 2(2): 025005. DOI: 10.1088/3050-287X/ae70c4
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