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Generative modelling

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3 results in Keywords: Generative modelling

Theoretical and Computational Chemistry

Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discovery (STONED) Algorithm for Molecules using SELFIES

AkshatKumar Nigam, Robert Pollice, Mario Krenn, Gabriel dos Passos Gomes, Alan Aspuru-Guzik

Version 2 posted 07 January 2021

2,833

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Materials Chemistry

A scalable crystal representation for reverse engineering of novel inorganic materials using deep generative models

Rochan Bajpai, Atharva Shukla, Janish Kumar, Abhishek Tewari

Version 2 posted 23 March 2023

574

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Theoretical and Computational Chemistry

OM-DIFF: INVERSE-DESIGN OF ORGANOMETALLIC CATALYSTS WITH GUIDED EQUIVARIANT DENOISING DIFFUSION

François Cornet, Bardi Benediktsson, Bjarke Hastrup, Mikkel N. Schmidt, Arghya Bhowmik

Version 1 posted 28 March 2024

590

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