In computer-aided drug discovery, accurately determining the structure and properties of drug-like molecules is of utmost importance. This necessitates the use of precise and efficient electronic structure methods. He...
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In computer-aided drug discovery, accurately determining the structure and properties of drug-like molecules is of utmost importance. This necessitates the use of precise and efficient electronic structure methods. Here, we developed two deep learning-based density functional methods, namely DeePHF and DeePKS, specifically tailored for drug-like molecules. Notably, DeePKS incorporates self-consistency into its framework. With a limited dataset labelled at the CCSD(T)/def2-TZVP level, both models have been able to achieve chemical accuracy in calculating molecular energies and have demonstrated excellent transferability. We anticipate that further advancements in this field will lead to the development of high-quality density functional methods designed specifically for drug discovery purposes. This research showcases the capabilities of deep learning approaches in simplifying the construction complexity associated with traditional DFT methods.
Aging is a major risk factor for many diseases. Accurate methods for predicting age in specific cell types are essential to understand the heterogeneity of aging and to assess rejuvenation strategies. However, classif...
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Patents are intellectual properties that reflect innovative activities of companies and organizations. The literature is rich with the studies that analyze the citations among the patents and the collaboration relatio...
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The discussion about how to put together Gentzen's systems for classical and intuitionistic logic in a single unified system is back in fashion. Indeed, recently Prawitz and others have been discussing the so call...
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In this work, we consider multigoal-oriented error estimation for stationary fluid-structure interaction. The problem is formulated within a variational-monolithic setting using arbitrary Lagrangian-Eulerian coordinat...
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Goldilocks quantum cellular automata (QCA) have been simulated on quantum hardware and produce emergent small-world correlation networks. In Goldilocks QCA, a single-qubit unitary is applied to each qubit in a one-dim...
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This paper proposed an amplitude embedding system for digital audio watermarking in the wavelet domain. In this paper, the relationship between the watermarked coefficients and the original coefficients is first prese...
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The International Workshop on Applications of Probability and Statistics to Biology(APSB)was successfully held in Shanghai,China,July 11-13,*** workshop was hosted by the Institute of science and Technology for Brain-...
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The International Workshop on Applications of Probability and Statistics to Biology(APSB)was successfully held in Shanghai,China,July 11-13,*** workshop was hosted by the Institute of science and Technology for Brain-inspired Intelligence(ISTBI)at Fudan University,and in honor of the 80th birthday of *** Qian of Peking *** of the twenty eight speakers were former students or close collaborators of ***;and there were over eighty participants from all over China and United States.
Background:The recent development of metagenomic sequencing makes it possible to massively sequence microbial genomes including viral genomes without the need for laboratory *** reference-based and gene homology-based...
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Background:The recent development of metagenomic sequencing makes it possible to massively sequence microbial genomes including viral genomes without the need for laboratory *** reference-based and gene homology-based methods are not efficient in identifying unknown viruses or short viral sequences from metagenomic ***:Here we developed a reference-free and alignment-free machine learning method,DeepVirFinder,for identifying viral sequences in metagenomic data using deep ***'.Trained based on sequences from viral RefSeq discovered before May 2015,and evaluated on those discovered after that date,DeepVirFinder outperformed the state-of-the-art method VirFinder at all contig lengths,achieving AUROC 0.93,0.95,0.97,and 0.98 for 300,500,1000,and 3000 bp sequences *** the training data with additional millions of purified viral sequences from metavirome samples further improved the accuracy for identifying virus groups that are *** DeepVirFinder to real human gut metagenomic samples,we identified 51,138 viral sequences belonging to 175 bins in patients with colorectal carcinoma(CRC).Ten bins were found associated with the cancer status,suggesting viruses may play important roles in ***:Powered by deep learning and high throughput sequencing metagenomic data,DeepVirFinder significantly improved the accuracy of viral identification and will assist the study of viruses in the era of metagenomics.
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