Koji Tsuda

Automatic design of organic materials requires black-box optimization in a vast chemical space. In conventional molecular design algorithms, a molecule is built as a combination of predetermined fragments. Recently, deep neural network models such as variational autoencoders and recurrent neural networks (RNNs) are shown to be effective in <i>de novo</i> design of molecules without any predetermined fragments. This paper presents a novel Python library ChemTS that explores the chemical space by

Software and data will be available on request.

We address the problem of learning a symmetric positive definite matrix. The central issue is to design parameter updates that preserve positive definiteness. Our updates are motivated with the von Neumann divergence. Rather than treating the most general case, we focus on two key applications that exemplify our methods: on-line learning with a simple square loss, and finding a symmetric positive definite matrix subject to linear constraints. The updates generalize the exponentiated gradient (EG

We propose a reasonable way of designing a kernel when objects are generated from latent variable models (e.g., HMM). First of all, a joint kernel is designed for complete data which include both visible and hidden variables. Then a marginalized kernel for visible data is obtained by taking the expectation with respect to hidden variables. We will show that the Fisher kernel is a special case of marginalized kernels, which gives another viewpoint to the Fisher kernel theory. Although our approac

This work presents a proof-of-concept study in artificial-intelligence-assisted (AI-assisted) chemistry where a machine-learning-based molecule generator is coupled with density functional theory (DFT) calculations, synthesis, and measurement. Although deep-learning-based molecule generators have shown promise, it is unclear to what extent they can be useful in real-world materials development. To assess the reliability of AI-assisted chemistry, we prepared a platform using a molecule generator

Antimicrobial peptides are a potential solution to the threat of multidrug-resistant bacterial pathogens. Recently, deep generative models including generative adversarial networks (GANs) have been shown to be capable of designing new antimicrobial peptides. Intuitively, a GAN controls the probability distribution of generated sequences to cover active peptides as much as possible. This paper presents a peptide-specialized model called PepGAN that takes the balance between covering active peptid

Recently, Jaakkola and Haussler (1999) proposed a method for constructing kernel functions from probabilistic models. Their so-called Fisher kernel has been combined with discriminative classifiers such as support vector machines and applied successfully in, for example, DNA and protein analysis. Whereas the Fisher kernel is calculated from the marginal log-likelihood, we propose the TOP kernel derived; from tangent vectors of posterior log-odds. Furthermore, we develop a theoretical framework o

With cellTree, we provide experimentalists with an easy-to-use tool, based on statistically and biologically-sound algorithms, to efficiently explore and visualise single-cell RNA data. The cellTree package is publicly available in the online Bionconductor repository at: http://bioconductor.org/packages/cellTree/ .

Supplementary results and data are available at noble.gs.washington.edu/proj/maxent

Graph data is getting increasingly popular in, e.g., bioinformatics and text processing. A main difficulty of graph data processing lies in the intrinsic high dimensionality of graphs, namely, when a graph is represented as a binary feature vector of indicators of all possible subgraphs, the dimensionality gets too large for usual statistical methods. We propose an efficient method for learning a binomial mixture model in this feature space. Combining the l1 regularizer and the data structure ca

Complex materials design is often represented as a black-box combinatorial optimization problem. In this paper, we present a novel python library called MDTS (Materials Design using Tree Search). Our algorithm employs a Monte Carlo tree search approach, which has shown exceptional performance in computer Go game. Unlike evolutionary algorithms that require user intervention to set parameters appropriately, MDTS has no tuning parameters and works autonomously in various problems. In comparison to