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Crystal-LSBO: Automated Design of De Novo Crystals with Latent Space
  Bayesian Optimization

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
ArXivPDFHTML

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
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
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
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
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
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