Molecular Generative Model via Retrosynthetically Prepared Chemical Building Block Assembly
Sign Up to like & getrecommendations! Published in 2023 at "Advanced Science"
DOI: 10.1002/advs.202206674
Abstract: Deep generative models are attracting attention as a smart molecular design strategy. However, previous models often render molecules with low synthesizability, hindering their real‐world applications. Here, a novel graph‐based conditional generative model which makes molecules… read more here.
Keywords: chemical building; retrosynthetically prepared; building; prepared chemical ... See more keywords
Developing a Generative Model Utilizing Self‐attention Networks: Application to Materials/Drug Discovery
Sign Up to like & getrecommendations! Published in 2021 at "Molecular Informatics"
DOI: 10.1002/minf.202100102
Abstract: A new generative model, in which the Variational Autoencoder network is combined with the Transformer architecture, is developed. The proposed model, the Variational Autoencoding Transformer (VAT), is applied to the task of generating molecules, showing… read more here.
Keywords: drug discovery; model; materials drug; generative model ... See more keywords
A molecular generative model of ADAM10 inhibitors by using GRU-based deep neural network and transfer learning
Sign Up to like & getrecommendations! Published in 2020 at "Chemometrics and Intelligent Laboratory Systems"
DOI: 10.1016/j.chemolab.2020.104122
Abstract: Abstract Recurrent neural network (RNN) is one of the most representative architectures in deep learning and widely adopted in many research fields especially in natural language processing. In this work, a gated-recurrent-unit (GRU)-based deep neural… read more here.
Keywords: gru based; neural network; generative model; adam10 inhibitors ... See more keywords
A ship recognition method of variational inference-based probability generative model using optical remote sensing image
Sign Up to like & getrecommendations! Published in 2017 at "Optik"
DOI: 10.1016/j.ijleo.2017.07.039
Abstract: Abstract Aiming at the requirements of effectively recognizing ships using optical remote sensing data, a ship recognition method of probability generative model based on variational inference is proposed. Firstly, according to the principle of region… read more here.
Keywords: ship recognition; model; probability generative; generative model ... See more keywords
De Novo Molecule Design Through the Molecular Generative Model Conditioned by 3D Information of Protein Binding Sites
Sign Up to like & getrecommendations! Published in 2021 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.0c01494
Abstract: De novo molecule design through the molecular generative model has gained increasing attention in recent years. Here, a novel generative model was proposed by integrating the three-dimensional (3D) structural information of the protein binding pocket… read more here.
Keywords: information; protein binding; model; generative model ... See more keywords
Genetic Algorithm-Based Receptor Ligand: A Genetic Algorithm-Guided Generative Model to Boost the Novelty and Drug-Likeness of Molecules in a Sampling Chemical Space
Sign Up to like & getrecommendations! Published in 2024 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.3c01964
Abstract: Deep learning-based de novo molecular design has recently gained significant attention. While numerous DL-based generative models have been successfully developed for designing novel compounds, the majority of the generated molecules lack sufficiently novel scaffolds or… read more here.
Keywords: drug; genetic algorithm; drug likeness; generative model ... See more keywords
Discovery of Novel MsbA Inhibitors with a Bivalent Molecular Generative Model.
Sign Up to like & getrecommendations! Published in 2025 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.5c01426
Abstract: MsbA, a bacterial ABC transporter essential for lipopolysaccharide (LPS) transport, is a promising target for treating multidrug-resistant infections. However, developing potent MsbA inhibitors remains challenging. Recently, cerastecin C, representing a class of bivalent inhibitors targeting… read more here.
Keywords: bivalent molecular; generative model; molecular generative; msba inhibitors ... See more keywords
RELATION: A Deep Generative Model for Structure-Based De Novo Drug Design.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of medicinal chemistry"
DOI: 10.1021/acs.jmedchem.2c00732
Abstract: Deep learning (DL)-based de novo molecular design has recently gained considerable traction. Many DL-based generative models have been successfully developed to design novel molecules, but most of them are ligand-centric and the role of the… read more here.
Keywords: based novo; relation model; design; model ... See more keywords
Modeling the Temperature-Dependent Size Change of Polydisperse Nano-objects using a Deep Generative Model.
Sign Up to like & getrecommendations! Published in 2024 at "Nano letters"
DOI: 10.1021/acs.nanolett.4c00267
Abstract: Modern microscopy techniques can be used to investigate soft nano-objects at the nanometer scale. However, time-consuming microscopy measurements combined with low numbers of observable polydisperse objects often limit the statistics. We propose a method for… read more here.
Keywords: temperature; generative model; nano objects; deep generative ... See more keywords
A Generative Model for Inverse Design of Metamaterials
Sign Up to like & getrecommendations! Published in 2018 at "Nano letters"
DOI: 10.1021/acs.nanolett.8b03171
Abstract: The advent of metasurfaces in recent years has ushered in a revolutionary means to manipulate the behavior of light on the nanoscale. The design of such structures, to date, has relied on the expertise of… read more here.
Keywords: generative model; design metamaterials; inverse design; model inverse ... See more keywords
Toward a generative model for emotion dynamics.
Sign Up to like & getrecommendations! Published in 2024 at "Psychological review"
DOI: 10.1037/rev0000513
Abstract: Most theories of emotion suggest that emotions are reactions to situations we encounter in daily life. Process theories of emotion further specify a feedback loop between our environment, attention, emotions, and action that clarifies the… read more here.
Keywords: model emotion; emotion; toward generative; model ... See more keywords