Published Online: Dec 11 2020
DOI: 10.1002/wcms.1507
The cover image is based on the Focus Article Advances in the prediction of mouse liver microsomal studies: From machine learning to deep learning by Alex Renn et al., https://doi.org/10.1002/wcms.1479.
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Shulin Luo, Tianshu Li, Xinjiang Wang, Muhammad Faizan, Lijun Zhang
Published Online: Jun 29 2020
DOI: 10.1002/wcms.1489
We herein reviewed the recent progress on high‐throughput computational screening of optoelectronic semiconductors, with focus on photovoltaic solar absorbers, photoelectrochemical cells, semiconductor light‐emitting diodes, and transparent conducting materials. The general workflow of high‐throughput computational screening, released workhorse infrastructures, and generated material databases were also summarized.
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Igor Ying Zhang, Xin Xu
Published Online: Jun 23 2020
DOI: 10.1002/wcms.1490
Jacob's Ladder of DFT towards Chemical Accuracy.
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Xuecheng Shao, Kaili Jiang, Wenhui Mi, Alessandro Genova, Michele Pavanello
Published Online: Jun 19 2020
DOI: 10.1002/wcms.1482
Release of DFTpy version 1.0.
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Carlos Outeiral, Martin Strahm, Jiye Shi, Garrett M. Morris, Simon C. Benjamin, Charlotte M. Deane
Published Online: May 22 2020
DOI: 10.1002/wcms.1481
Quantum computers promise faster algorithms that can affect molecular biology and bioinformatics – for example, in data analysis, electronic structure simulations and protein modeling.
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Hongjian Li, Kam‐Heung Sze, Gang Lu, Pedro J. Ballester
Published Online: Apr 22 2020
DOI: 10.1002/wcms.1478
Machine‐learning scoring functions are able to discover mid‐nanomolar leads with novel chemical scaffolds directly from rescoring docked poses, outperforming classical scoring functions at structure‐based virtual screening, either retrospectively or prospectively.
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Alex Renn, Bo‐Han Su, Hsin Liu, Joseph Sun, Yufeng J. Tseng
Published Online: Apr 30 2020
DOI: 10.1002/wcms.1479
By bypassing the necessity for manual feature extraction, graph convolution networks can achieve an unprecedented level of accuracy over other machine learning methods used in the past.
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