<i>De Novo</i> Drug Design of Targeted Chemical Libraries Based on Artificial Intelligence and Pair-Based Multiobjective Optimization by 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. by Muhammad Usman Tariq (11022141)

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

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

Flat optimization method. by 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). by Shuangyan Li (502833)

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

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

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Facial recognition flowchart in FaceNet network. by 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). by Muhammad Usman Tariq (11022141)

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

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Peptides. by Muhammad Usman Tariq (11022141)

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Fig 9 - by Muhammad Usman Tariq (11022141)

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UMAP. by Muhammad Usman Tariq (11022141)

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

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

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

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Fig 6 - by Muhammad Usman Tariq (11022141)

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

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A generic proteomics flow. by Muhammad Usman Tariq (11022141)

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