Deep generative models for ligand‐based de novo design applied to multi‐parametric optimization
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26826
Abstract: Multi‐parameter optimization (MPO) is a major challenge in new chemical entity (NCE) drug discovery. Recently, promising results were reported for deep learning generative models applied to de novo molecular design, but, to our knowledge, until… read more here.
Keywords: generative models; optimization; based novo; novo design ... See more keywords
An inverse design method for supercritical airfoil based on conditional generative models
Sign Up to like & getrecommendations! Published in 2021 at "Chinese Journal of Aeronautics"
DOI: 10.1016/j.cja.2021.03.006
Abstract: Abstract Inverse design has long been an efficient and powerful design tool in the aircraft industry. In this paper, a novel inverse design method for supercritical airfoils is proposed based on generative models in deep… read more here.
Keywords: method supercritical; generative models; inverse design; design method ... See more keywords
Brain Encoding and Decoding in fMRI with Bidirectional Deep Generative Models
Sign Up to like & getrecommendations! Published in 2019 at "Engineering"
DOI: 10.1016/j.eng.2019.03.010
Abstract: Abstract Brain encoding and decoding via functional magnetic resonance imaging (fMRI) are two important aspects of visual perception neuroscience. Although previous researchers have made significant advances in brain encoding and decoding models, existing methods still… read more here.
Keywords: encoding decoding; brain encoding; deep generative; generative models ... See more keywords
Progressively Volumetrized Deep Generative Models for Data-Efficient Contextual Learning of MR Image Recovery
Sign Up to like & getrecommendations! Published in 2022 at "Medical image analysis"
DOI: 10.1016/j.media.2022.102429
Abstract: Magnetic resonance imaging (MRI) offers the flexibility to image a given anatomic volume under a multitude of tissue contrasts. Yet, scan time considerations put stringent limits on the quality and diversity of MRI data. The… read more here.
Keywords: image recovery; progressively volumetrized; image; generative models ... See more keywords
Realistic generation of diffusion-weighted magnetic resonance brain images with deep generative models.
Sign Up to like & getrecommendations! Published in 2021 at "Magnetic resonance imaging"
DOI: 10.1016/j.mri.2021.06.001
Abstract: We study two state of the art deep generative networks, the Introspective Variational Autoencoder and the Style-Based Generative Adversarial Network, for the generation of new diffusion-weighted magnetic resonance images. We show that high quality, diverse… read more here.
Keywords: weighted magnetic; magnetic resonance; diffusion weighted; generative models ... See more keywords
Causal generative models are just a start
Sign Up to like & getrecommendations! Published in 2017 at "Behavioral and Brain Sciences"
DOI: 10.1017/s0140525x17000115
Abstract: Abstract Human reasoning is richer than Lake et al. acknowledge, and the emphasis on theories of how images and scenes are synthesized is misleading. For example, the world knowledge used in vision presumably involves a… read more here.
Keywords: models start; psychology; causal generative; generative models ... See more keywords
Advances and Challenges in De Novo Drug Design Using Three-Dimensional Deep Generative Models
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.2c00042
Abstract: A persistent goal for de novo drug design is to generate novel chemical compounds with desirable properties in a labor-, time-, and cost-efficient manner. Deep generative models provide alternative routes to this goal. Numerous model… read more here.
Keywords: generative models; drug design; novo drug; deep generative ... See more keywords
De Novo Molecule Design Using Molecular Generative Models Constrained by Ligand-Protein Interactions
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.2c00177
Abstract: In recent years, molecular deep generative models have attracted much attention for its application in de novo drug design. The data-driven molecular deep generative model approximates the high dimensional distribution of the chemical space through… read more here.
Keywords: interaction; ligand protein; generative models; design ... See more keywords
Generative Models Should at Least Be Able to Design Molecules That Dock Well: A New Benchmark.
Sign Up to like & getrecommendations! Published in 2023 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.2c01355
Abstract: Designing compounds with desired properties is a key element of the drug discovery process. However, measuring progress in the field has been challenging due to the lack of realistic retrospective benchmarks, and the large cost… read more here.
Keywords: generative models; benchmark; design; models least ... See more keywords
Deep Generative Models for 3D Linker Design
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Chemical Information and Modeling"
DOI: 10.1021/acs.jcim.9b01120
Abstract: Rational compound design remains a challenging problem for both computational methods and medicinal chemists. Computational generative methods have begun to show promising results for the design problem. However, they have not yet used the power… read more here.
Keywords: linker design; information; design; generative models ... See more keywords
Accelerated Discovery of Macrocyclic CDK2 Inhibitor QR-6401 by Generative Models and Structure-Based Drug Design.
Sign Up to like & getrecommendations! Published in 2023 at "ACS medicinal chemistry letters"
DOI: 10.1021/acsmedchemlett.2c00515
Abstract: Selective CDK2 inhibitors have the potential to provide effective therapeutics for CDK2-dependent cancers and for combating drug resistance due to high cyclin E1 (CCNE1) expression intrinsically or CCNE1 amplification induced by treatment of CDK4/6 inhibitors.… read more here.
Keywords: cdk2 inhibitor; generative models; macrocyclic cdk2; drug ... See more keywords