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Theoretical and Computational Chemistry

Working Paper

LigGPT: Molecular Generation using a Transformer-Decoder Model

Viraj Bagal, Rishal Aggarwal, P. K. Vinod, U. Deva Priyakumar

Version 1 posted 11 May 2021

3,794

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5

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Materials Science

Working Paper

Characterising the Atomic Structure of Mono-Metallic Nanoparticles from X-Ray Scattering Data Using Conditional Generative Models

Andy Sode Anker, Emil T. S. Kjær, Erik B. Dam, Simon J. L. Billinge, Kirsten M. Ø. Jensen, Raghavendra Selvan

Version 1 posted 17 July 2020

684

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4

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Theoretical and Computational Chemistry

Working Paper

Deep Learning Enabled Inorganic Material Generator

Yashaswi Pathak, Karandeep Singh Juneja, Girish Varma, Masahiro Ehara, U. Deva Priyakumar

Version 1 posted 18 May 2020

1,788

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Materials Science

Working Paper

Property-Guided Generation of Complex Polymer Topologies Using Variational Autoencoders

Shengli Jiang, Adji Bousso Dieng, Michael Webb

Version 1 posted 20 February 2024

737

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Chemical Engineering and Industrial Chemistry

Working Paper

From Clutter to Clarity: Emergent Neural Operators via Questionnaire Metrics

Anastasia Georgiou, Arjun Manoj, Pei-Chun Su, Ronald Coifman, Ioannis Kevrekidis, Somdatta Goswami

Version 1 posted 04 October 2024

134

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Theoretical and Computational Chemistry

Working Paper

REINVENT 2.0 – an AI Tool for De Novo Drug Design

Thomas Blaschke, Josep Arús-Pous, Hongming Chen, Christian Margreitter, Christian Tyrchan, Ola Engkvist, Kostas Papadopoulos, Atanas Patronov

Version 3 posted 26 August 2020

7,922

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1

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Theoretical and Computational Chemistry

Working Paper

LoGAN: Local generative adversarial network for novel structure prediction

Péter Kovács, Esther Heid, Jasper De Landsheere, Georg K. H. Madsen

Version 2 posted 03 July 2024

322

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Refine Search

7 results in Generative Modeling in Keywords: Generative Modeling

LigGPT: Molecular Generation using a Transformer-Decoder Model

Characterising the Atomic Structure of Mono-Metallic Nanoparticles from X-Ray Scattering Data Using Conditional Generative Models

Deep Learning Enabled Inorganic Material Generator

Property-Guided Generation of Complex Polymer Topologies Using Variational Autoencoders

From Clutter to Clarity: Emergent Neural Operators via Questionnaire Metrics

REINVENT 2.0 – an AI Tool for De Novo Drug Design

LoGAN: Local generative adversarial network for novel structure prediction

7 results in Keywords: Generative Modeling