<i>De Novo</i> Drug Design of Targeted Chemical Libraries Based on Artificial Intelligence and Pair-Based Multiobjective Optimization حسب Alberga Domenico (9356272)

"…In the present study, we conceived a novel pair-based multiobjective approach implemented in an adapted SMILES generative algorithm based on recurrent neural networks for the automated <i>de novo</i> design of new molecules whose overall features are optimized by finding the best trade-offs among relevant physicochemical properties (MW, logP, HBA, HBD) and additional similarity-based constraints biasing specific biological targets. …"

Train test validation libraries. حسب Muhammad Usman Tariq (11022141)

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Schematic diagram of the Dropout optimization. حسب Peng Yang (296696)

Dropout optimization model framework structure diagram. حسب Peng Yang (296696)

Flat optimization method. حسب Nisha Ann Viswan (20371285)

Process of multi angle facial feature point detection algorithm (The character in the Figure is the first author, with her own consent). حسب Shuangyan Li (502833)

Hierarchical Optimization on large models. حسب Nisha Ann Viswan (20371285)

Reproducing kernel-based semiparametric functional smoothed score estimation with binary responses حسب Meichen Liu (8168148)

SpeCollate: Deep Similarity Network for proteomics. حسب Muhammad Usman Tariq (11022141)

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Facial recognition flowchart in FaceNet network. حسب Yan Liu (25061)

Closed search (±5ppm) comparison against Crux and MSFragger using real-world data from PRIDE repository PXD000612 (top), PXD009861 (middle), and PXD001468 (bottom). حسب Muhammad Usman Tariq (11022141)

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Training parameters for SpeCollate. حسب Muhammad Usman Tariq (11022141)

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Peptides. حسب Muhammad Usman Tariq (11022141)

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Fig 9 - حسب Muhammad Usman Tariq (11022141)

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UMAP. حسب Muhammad Usman Tariq (11022141)

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Process of generating MS/MS spectra from a protein mixture using mass-spectrometry analysis. حسب Muhammad Usman Tariq (11022141)

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Modifications and the character values used in the training data. حسب Muhammad Usman Tariq (11022141)

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2D UMAP visualization of embedded spectra and peptide vectors generated by SpeCollate. حسب Muhammad Usman Tariq (11022141)

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Fig 6 - حسب Muhammad Usman Tariq (11022141)

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Online sextuplet mining for SNAP-loss. حسب Muhammad Usman Tariq (11022141)

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