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6 results in Keywords: Autoencoder

Materials Science

Predicting Poisson's Ratio: A Study of Semi-supervised Anomaly Detection and Supervised Approaches

Raheel Hammad, Sownyak Mondal

Version 2 posted 25 September 2023

262

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Materials Chemistry

Accelerating Metal-Organic Framework Discovery via Synthesisability Prediction: The MFD Evaluation Method for One-Class Classification Models

Chi Zhang, Dmytro Antypov, Matthew J Rosseinsky, Matthew Stephen Dyer

Version 1 posted 22 May 2024

117

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Theoretical and Computational Chemistry

COATI: multi-modal contrastive pre-training for representing and traversing chemical space

Benjamin Kaufman, Edward Williams, Carl Underkoffler, Ryan Pederson, Narbe Mardirossian, Ian Watson, John Parkhill

Version 1 posted 25 August 2023

3,232

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1

Citations

Theoretical and Computational Chemistry

Transfer learning with graph neural networks for improved molecular property prediction in the multi-fidelity setting

David Buterez, Jon Paul Janet, Steven Kiddle, Dino Oglic, Pietro Liò

Version 3 posted 19 January 2024

1,804

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Theoretical and Computational Chemistry

Towards Efficient Generation, Correction and Properties Control of Unique Drug-like Structures

Maksym Druchok, Dzvenymyra Yarish, Oleksandr Gurbych, Mykola Maksymenko

Version 1 posted 09 October 2019

1,015

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Theoretical and Computational Chemistry

MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning

David Buterez, Jon Paul Janet, Steven J. Kiddle, Pietro Liò

Version 1 posted 14 November 2022

565

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