Yuki Harada

Yuki Harada, Manuel Aleixandre, Manabu Okumura et al.

The application of large language models (LLMs) to OdorSpace analysis attracts growing interest. Recent studies have explored the comparison of sensory evaluation spaces derived from LLMs with odor character profiles in the Dravnieks' dataset. In this study, we calculated pairwise distances of odor descriptors using three distance measures and statistically compared these LLM-derived similarities with distances derived from the original data. Next, we extended this approach to odor names (ingredients). Statistical comparison revealed that LLMs can infer odor similarity to some degree, suggesting the potential of odor maps generated from these similarity data. Applying this approach, we generated an odor map of essential oils. It demonstrates that essential oils within the same group are closely located in the odor map, suggesting that the proximity in the odor map corresponds to human evaluation.

Kazuyuki Tanaka, Hiroto Imachi, Tomoya Fukumoto et al.

An open-source middleware EigenKernel was developed for use with parallel generalized eigenvalue solvers or large-scale electronic state calculation to attain high scalability and usability. The middleware enables the users to choose the optimal solver, among the three parallel eigenvalue libraries of ScaLAPACK, ELPA, EigenExa and hybrid solvers constructed from them, according to the problem specification and the target architecture. The benchmark was carried out on the Oakforest-PACS supercomputer and reveals that ELPA, EigenExa and their hybrid solvers show better performance, when compared with pure ScaLAPACK solvers. The benchmark on the K computer is also used for discussion. In addition, a preliminary research for the performance prediction was investigated, so as to predict the elapsed time T as the function of the number of used nodes P (T=T(P)). The prediction is based on Bayesian inference using the Markov Chain Monte Carlo (MCMC) method and the test calculation indicates that the method is applicable not only to performance interpolation but also to extrapolation. Such a middleware is of crucial importance for application-algorithm-architecture co-design among the current, next-generation (exascale), and future-generation (post-Moore era) supercomputers.

Yuki Harada, Shuichi Maeda, Masato Kiyama et al.

Although experimental design and methodological surveys for mono-molecular activity/property has been extensively investigated, those for chemical composition have received little attention, with the exception of a few prior studies. In this study, we configured three simple DNN regressors to predict essential oil property based on chemical composition. Despite showing overfitting due to the small size of dataset, all models were trained effectively in this study.

Yuki Harada, Shuichi Maeda, Junwei Shen et al.

The prediction of odor characters is still impossible based on the odorant molecular structure. We designed a CNN-based regressor for computed parameters in molecular vibrations (CNN\_vib), in order to investigate the ability to predict odor characters of molecular vibrations. In this study, we explored following three approaches for the predictability; (i) CNN with molecular vibrational parameters, (ii) logistic regression based on vibrational spectra, and (iii) logistic regression with molecular fingerprint(FP). Our investigation demonstrates that both (i) and (ii) provide predictablity, and also that the vibrations as an explanatory variable (i and ii) and logistic regression with fingerprints (iii) show nearly identical tendencies. The predictabilities of (i) and (ii), depending on odor descriptors, are comparable to those of (iii). Our research shows that odor is predictable by odorant molecular vibration as well as their shapes alone. Our findings provide insight into the representation of molecular motional features beyond molecular structures.