AI is a viable alternative to high throughput screening: a 318-target study by Wallach, Izhar, Bernard, Denzil, Nguyen, Kong, Ho, Gregory, Morrison, Adrian, Stecula, Adrian, Rosnik, Andreana, O’Sullivan, Ann Marie, Davtyan, Aram, Samudio, Ben, Thomas, Bill, Worley, Brad, Butler, Brittany, Laggner, Christian, Thayer, Desiree, Moharreri, Ehsan, Friedland, Greg, Truong, Ha, van den Bedem, Henry, Ng, Ho Leung, Stafford, Kate, Sarangapani, Krishna, Giesler, Kyle, Ngo, Lien, Mysinger, Michael, Ahmed, Mostafa, Anthis, Nicholas J., Henriksen, Niel, Gniewek, Pawel, Eckert, Sam, de Oliveira, Saulo, Suterwala, Shabbir, PrasadPrasad, Srimukh Veccham Krishna, Shek, Stefani, Contreras, Stephanie, Hare, Stephanie, Palazzo, Teresa, O’Brien, Terrence E., Van Grack, Tessa, Williams, Tiffany, Chern, Ting-Rong, Kenyon, Victor, Lee, Andreia H., Cann, Andrew B., Bergman, Bastiaan, Anderson, Brandon M., Cox, Bryan D., Warrington, Jeffrey M., Sorenson, Jon M., Goldenberg, Joshua M., Young, Matthew A., DeHaan, Nicholas, Pemberton, Ryan P., Schroedl, Stefan, Abramyan, Tigran M., Gupta, Tushita, Mysore, Venkatesh, Presser, Adam G., Ferrando, Adolfo A., Andricopulo, Adriano D., Ghosh, Agnidipta, Ayachi, Aicha Gharbi, Mushtaq, Aisha, Shaqra, Ala M., Toh, Alan Kie Leong, Smrcka, Alan V., Ciccia, Alberto, de Oliveira, Aldo Sena, Sverzhinsky, Aleksandr, de Sousa, Alessandra Mara, Agoulnik, Alexander I., Kushnir, Alexander, Freiberg, Alexander N., Statsyuk, Alexander V., Gingras, Alexandre R., Degterev, Alexei, Tomilov, Alexey, Vrielink, Alice, Garaeva, Alisa A., Bryant-Friedrich, Amanda, Caflisch, Amedeo, Patel, Amit K., Rangarajan, Amith Vikram, Matheeussen, An, Battistoni, Andrea, Caporali, Andrea, Chini, Andrea, Ilari, Andrea, Mattevi, Andrea, Foote, Andrea Talbot, Trabocchi, Andrea, Stahl, Andreas, Herr, Andrew B., Berti, Andrew, Freywald, Andrew, Reidenbach, Andrew G., Lam, Andrew, Cuddihy, Andrew R., White, Andrew, Taglialatela, Angelo

“…We address historical limitations of computational screening by demonstrating success for target proteins without known binders, high-quality X-ray crystal structures, or manual cherry-picking of compounds. We show that the molecules selected by the AtomNet® model are novel drug-like scaffolds rather than minor modifications to known bioactive compounds. …”
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Optimizing OOD Detection in Molecular Graphs: A Novel Approach with Diffusion Models by Shen, Xu, Wang, Yili, Zhou, Kaixiong, Pan, Shirui, Wang, Xin

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Missing Data by Jungs de Almeida, Alessandra, Klein, Lauren, D’Ignazio, Catherine

“…While some might refer to data that is literally absent, as in statistical approaches to missing data that attempts to interpolate what might fill in the gaps,1 others, such as the artist and educator Mimi Ọnụọha, take “missing data” to mean something more political — “something [that] does not exist, but it should.”2 In the same line as Ọnụọha, our definition of missing data refers to information that goes uncounted (or otherwise unrecorded), despite social and political demands that such data should be collected and made available. …”
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A training algorithm and stability analysis for recurrent neural networks by Xu, Zhao, Song, Qing, Wang, Danwei, Fan, Haijin

“…Besides, the transient response of learning process of RNNs is a critical issue, especially for on-line applications. Conventional RNNs training algorithms such as the backpropagation through time (BPTT) and real-time recurrent learning (RTRL) have not adequately satisfied these requirements because they often suffer from slow convergence speed. …”
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PPARβ/δ prevents endoplasmic reticulum stress-associated inflammation and insulin resistance in skeletal muscle cells through an AMPK-dependent mechanism by Salvadó, Laia, Barroso, Emma, Gómez-Foix, Anna Maria, Palomer, Xavier, Michalik, Liliane, Wahli, Walter, Vázquez-Carrera, Manuel

“…Methods Studies were conducted in mouse C2C12 myotubes, in the human myogenic cell line LHCN-M2 and in skeletal muscle from wild-type and PPARβ/δ-deficient mice and mice exposed to a high-fat diet. …”
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Biofilm formation inhibition and dispersal of multi-species communities containing ammonia-oxidising bacteria by Keshvardoust, Pejhman, Huron, Vanessa A. A., Clemson, Matthew, Constancias, Florentin, Barraud, Nicolas, Rice, Scott A.

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Optical coherence tomography angiography imaging to monitor anti-VEGF treatment of corneal vascularization in a rabbit model by Devarajan, Kavya, Ong, Hon Shing, Lwin, Nyein C., Chua, Jacqueline, Schmetterer, Leopold, Mehta, Jodhbir Singh, Ang, Marcus

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The theoretical direct-band-gap optical gain of Germanium nanowires by Xiong, Wen, Wang, Jian-Wei, Fan, Weijun, Song, Zhigang, Tan, Chuan Seng

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PPARβ/δ agonism upregulates forkhead box A2 to reduce inflammation in C2C12 myoblasts and in skeletal muscle by Phua, Wendy Wen Ting, Tan, Wei Ren, Yip, Yun Sheng, Hew, Ivan Dongzheng, Wee, Jonathan Wei Kiat, Cheng, Hong Sheng, Leow, Melvin Khee Shing, Wahli, Walter, Tan, Nguan Soon

“…This reduced local inflammatory response limits tissue damage and restores muscle tetanic contraction. In line with these results, a deficiency in either PPARβ/δ or FoxA2 diminishes the action of the PPARβ/δ agonist GW501516 to suppress an aggravated inflammatory response. …”
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Active control of broadband sound through the open aperture of a full-sized domestic window by Lam, Bhan, Shi, Dongyuan, Gan, Woon-Seng, Elliott, Stephen J., Nishimura, Masaharu

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Evaluation of femtosecond laser-assisted anterior capsulotomy in the presence of ophthalmic viscoelastic devices (OVDs) by Mansoor, Hassan, Liu, Yu-Chi, Wong, Yoke Rung, Lwin, Nyein C., Seah, Xin Y., Mehta, Jodhbir Singh

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Structural integrity assessment of rail steel failure modes and mechanism by Liu, Yang

“…Transverse weld-toe surface cracks at the fusion line of the welded joint are found to be caused by the high density of weld defects and the mismatch of strength and fatigue properties between the thermite weld metal and unaffected rail steel. …”
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Two-qubit sweet spots for capacitively coupled exchange-only spin qubits by Feng, MengKe, Zaw, Lin Htoo, Koh, Teck Seng

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Observation of an acoustic octupole topological insulator by Xue, Haoran, Ge, Yong, Sun, Hong-Xiang, Wang, Qiang, Jia, Ding, Guan, Yi-Jun, Yuan, Shou-Qi, Chong, Yidong, Zhang, Baile

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Periodontitis associates with species-specific gene expression of the oral microbiota by Belstrøm, Daniel, Constancias, Florentin, Drautz-Moses, Daniela Isabel, Schuster, Stephan Christoph, Veleba, Mark, Mahé, Frédéric, Givskov, Michael

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Perovskite metasurfaces with large superstructural chirality by Long, Guankui, Adamo, Giorgio, Tian, Jingyi, Klein, Maciej, Krishnamoorthy, Harish N. S., Feltri, Elena, Wang, Hebin, Soci, Cesare

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Ionic covalent organic framework based electrolyte for fast-response ultra-low voltage electrochemical actuators by Yu, Fei, Ciou, Jing-Hao, Chen, Shaohua, Poh, Wei Church, Chen, Jian, Chen, Juntong, Haruethai, Kongcharoen, Lv, Jian, Gao, Dace, Lee, Pooi See

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Dataset of parent-child hyperscanning functional near-infrared spectroscopy recordings by Bizzego, Andrea, Gabrieli, Giulio, Azhari, Atiqah, Lim, Mengyu, Esposito, Gianluca

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High transparency Pr:Y₂O₃ ceramics: a promising gain medium for red emission solid-state lasers by Li, Qing, Wang, Ying, Wang, Jun, Ma, Jie, Ni, Meng, Lin, Hui, Zhang, Jian, Liu, Peng, Xu, Xiaodong, Tang, Dingyuan

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Towards in-situ texture analysis during LPBF: optical microscopy and texture control by Wang, Xiaogang

“…Finally, I present my attempts atix enabling optical microstructural analysis, in-line, during L-PBF processes (Chapter 4). To this end, I integrated special surface processing techniques as well as the optical characterization methods described in the previous chapters inside a custom-made L-PBF system. …”
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