89 citations · 90 across the 2 of their papers we have counts for
3 papers
Calculations of Real-System Nanoparticles Using Universal Neural Network Potential PFP
Gerardo Valadez Huerta, Yusuke Nanba, Iori Kurata +4
It is essential to explore the stability and activity of real-system nanoparticles theoretically. While applications of theoretical methods for this purpose can be found in literat…
GraphNVP: An Invertible Flow Model for Generating Molecular Graphs
Kaushalya Madhawa, Katushiko Ishiguro, Kosuke Nakago +1
We propose GraphNVP, the first invertible, normalizing flow-based molecular graph generation model. We decompose the generation of a graph into two steps: generation of (i) an adja…
BayesGrad: Explaining Predictions of Graph Convolutional Networks
Hirotaka Akita, Kosuke Nakago, Tomoki Komatsu +4
Recent advances in graph convolutional networks have significantly improved the performance of chemical predictions, raising a new research question: "how do we explain the predict…