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QUBO-inspired Molecular Fingerprint for Chemical Property Prediction
We generate new fingerprints based on the assumption that a performance of prediction using a more effective fingerprint is better.
QUBO Decision Tree: Annealing Machine Extends Decision Tree Splitting
This paper proposes an extension of regression trees by quadratic unconstrained binary optimization (QUBO).
Proposing Novel Extrapolative Compounds by Nested Variational Autoencoders
To generate high performance compounds beyond the range of the training data, the authors also proposed a loss function that amplifies the correlation between a component of latent variables of the inner VAE and material properties.
Accelerating small-angle scattering experiments with simulation-based machine learning
Making material experiments more efficient is a high priority for materials scientists who seek to discover new materials with desirable properties.
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