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2405.17881
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Crystal-LSBO: Automated Design of De Novo Crystals with Latent Space Bayesian Optimization
28 May 2024
O. Boyar
Yanheng Gu
Yuji Tanaka
Shunsuke Tonogai
Tomoya Itakura
Ichiro Takeuchi
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Papers citing
"Crystal-LSBO: Automated Design of De Novo Crystals with Latent Space Bayesian Optimization"
4 / 4 papers shown
Title
Conditional Latent Space Molecular Scaffold Optimization for Accelerated Molecular Design
O. Boyar
Hiroyuki Hanada
I. Takeuchi
BDL
40
0
0
03 Nov 2024
Adaptive Constraint Integration for Simultaneously Optimizing Crystal Structures with Multiple Targeted Properties
Akihiro Fujii
Yoshitaka Ushiku
Koji Shimizu
Anh Khoa Augustin Lu
S. Watanabe
28
0
0
11 Oct 2024
Local Latent Space Bayesian Optimization over Structured Inputs
Natalie Maus
Haydn Thomas Jones
Juston Moore
Matt J. Kusner
John Bradshaw
Jacob R. Gardner
BDL
51
69
0
28 Jan 2022
Crystal Diffusion Variational Autoencoder for Periodic Material Generation
Tian Xie
Xiang Fu
O. Ganea
Regina Barzilay
Tommi Jaakkola
DiffM
BDL
212
232
0
12 Oct 2021
1