474 citations · 1.7k across the 15 of their papers we have counts for
4 papers · 1 filter
Bayesian optimization package: PHYSBO
Yuichi Motoyama, Ryo Tamura, Kazuyoshi Yoshimi +3
PHYSBO (optimization tools for PHYSics based on Bayesian Optimization) is a Python library for fast and scalable Bayesian optimization. It has been developed mainly for application…
Probing conformational dynamics of antibodies with geometric simulations
Andrejs Tucs, Koji Tsuda, Adnan Sljoka
This chapter describes the application of constrained geometric simulations for prediction of antibody structural dynamics. We utilize constrained geometric simulations method FROD…
A generative model for molecule generation based on chemical reaction trees
Dai Hai Nguyen, Koji Tsuda
Deep generative models have been shown powerful in generating novel molecules with desired chemical properties via their representations such as strings, trees or graphs. However,…
Continuous black-box optimization with quantum annealing and random subspace coding
Syun Izawa, Koki Kitai, Shu Tanaka +2
A black-box optimization algorithm such as Bayesian optimization finds extremum of an unknown function by alternating inference of the underlying function and optimization of an ac…