Experimental results validate the feasibility of transferring knowledge from large models under low-computational-power constraints and provide a new technical pathway and engineering reference for recognising anomalies at the edge of intelligent connected vehicles.
Jian-Jun Zeng, Jian-Guo Wei, Ge Song· 電腦學刊· 0 citations
A5 is developed, a fluorogenic substrate for aldehyde dehydrogenase 2 (ALDH2) that exhibits high isoform selectivity and a >240-fold signal enhancement over the standard NADH assay, and enables quantitative imaging of ALDH2 activity across multiple biological scales.
Rongrong Tao, Yu Chen, Taorui Yang et al.· Journal of the American Chem...· 4 citations
This work proposes LumiCharge, a novel atomic charge prediction framework that incorporates high-order spherical harmonics convolutions and explicitly models multibody interactions, and demonstrates exceptional extrapolation capability and robustness across molecules of varying sizes, effectively overcoming the limitat...
Qun Su, Hui Zhang, Qiaolin Gou et al.· Journal of Physical Chemistr...· 2 citations
PepBAN is introduced, a deep learning framework for modeling PepPI predictions that effectively learns the pattern of pairwise local interactions, enables the identification of key residues participating in the peptide-protein interactions, and offers an intuitive approach to interpret the underlying mechanisms of PepP...
Shuaiyan Li, Xiaorui Wang, Yuchen Zhu et al.· Journal of Chemical Informat...· 4 citations
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Resistance-conferring mutations in the androgen receptor (AR) ligand-binding pocket (LBP) compromise the effectiveness of clinically approved orthosteric AR antagonists. Targeting the dimerization interface pocket (DIP) of AR presents a promising therapeutic approach. In this study, we report the design and optimizatio...
Jin-Biao Liao, J. Liao, Yanzhen Yu et al.· Journal of Medicinal Chemist...· 1 citation
Results indicate that BF3 antagonists can synergize with the LBP antagonist to amplify conformational flexibility in H12 and induce anticorrelated dynamics of H12 with H3 and H4, suggesting a promising avenue for enhancing the efficacy and overcoming the resistance in castration-resistant prostate cancer treatment.
Xiaotian Kong, Yushan Zou, Peng Cao et al.· Journal of Chemical Informat...· 1 citation
This work introduces an advanced equivariant graph attention neural network specifically engineered to model long-range atomic electrostatic interactions with high precision, and improves the model's accuracy, generalization, and robustness in complex scenarios.
Qiaolin Gou, Qun Su, Ji-Ke Wang et al.· Journal of Chemical Informat...· 1 citation
PepPCBench enables a robust evaluation of PFNN-based methods and supports their continued development for peptide-protein structure prediction, and highlights the influence of peptide length, conformational flexibility, and training set similarity on prediction accuracy.
Si-Long Zhai, Huifeng Zhao, Ji-Ke Wang et al.· Journal of Chemical Informat...· 13 citations· ⚡1
CarsiDock-Cov is presented, a new paradigm distinguishing itself as the first deep learning (DL)-guided approach for covalent docking, offering an automated and efficient solution that shows considerable promise for accelerating covalent drug discovery and design.
Chao Shen, Hongyan Du, Xujun Zhang et al.· Acta Pharmaceutica Sinica B· 12 citations
EpiMII is presented, a Graph Neural Network model for MHC-II epitope design, which learns from the structural features of epitopes to predict their sequences, potentially contributing to vaccine development.
Jiayi Yuan, Xiaowei Xu, Ze-Yu Sun et al.· bioRxiv· 1 citation
CovalentLab is introduced, an interactive computational platform that integrates ligand-based and warhead-based strategies into a unified workflow for the rational design of covalent ligands and enables the prediction and ranking of nine classes of covalent-binding residues in proteins according to their reactivity.
Xi Xue, Xiangying Liu, Xue Liu et al.· JACS Au· 4 citations· ⚡1
This study established a unified model (NRIGN) based on the deep graphic architecture to discriminate agonists and antagonists targeting 26 successful or in-clinical-trial NR targets and achieves an excellent prediction accuracy and is robust enough to be applied in various real-world scenarios.
Kaimo Yang, Dejun Jiang, Qirui Deng et al.· Journal of Chemical Informat...· 2 citations
Assistant Professor Benjamin Lindquist studies how engineers deliberately injected randomness into early AI, giving rise to deep-learning models that sometimes hallucinate.
Flint-interactive gives AI agents a language for creating interactive visualizations. Click a chart, filter data, highlight related content, and explore beyond the view the author originally chose. The post Flint-interactive: A language for creating interactive data visualizations appeared first on Microsoft Research.