Hokkaido University · 재료과학
이치가쿠 타키와 교수의 연구실은 촉매 과학과 재료 설계 분야에서 데이터 과학 및 기계학습(ML)을 융합한 혁신적 연구를 선도하고 있습니다. 주요 연구 방향은 DFT 계산과 실험 데이터를 기반으로 한 촉매 성능 예측, 특히 메탄 산화 coupling(OCM) 반응과 같은 에너지 전환 반응에서의 고성능 촉매 설계에 초점이 맞춰져 있습니다. 요소 특성( elemental features )을 입력으로 사용하는 기계학습 모델 개발을 통해 데이터 부족이나 구성 격리 문제를 해결하고자 하며, 이는 새로운 촉매의 빠른 탐색과 설계를 가능하게 합니다.
표시된 성과는 수집된 데이터 기준으로 산출되며, 일부 차이가 있을 수 있습니다.
The discovery and development of catalysts and catalytic processes are essential components to maintaining an ecological balance in the future. Recent revolutions made in data science could have a great impact on traditional catalysis research in both industry and academia and could accelerate the development of catalysts. Machine learning (ML), a subfield of data science, can play a central role in this paradigm shift away from the use of traditional approaches. In this review, we present a use
The process employed to discover new materials for specific applications typically utilizes screening of large compound libraries. In this approach, the performance of a compound is correlated to the properties of elements referred to as descriptors. In the effort described below, we developed a simple and efficient machine learning (ML) model for predicting adsorption energies of CH4 related species, namely, CH3, CH2, CH, C, and H on the Cu-based alloys. The developed ML model predicted the DFT
The d-band centers for eleven metals and their pairwise bimetals for two different structures (1% metal doped- or overlayer-covered metal surfaces) are statistically predicted using machine learning methods from readily available values as descriptors for the target metals.
Results of the analysis of the performance of minimum /spl lscr//sub 1/-norm solutions in underdetermined blind source separation, that is, separation of n sources from m(<n) linearly mixed observations, are presented in this paper. The minimum /spl lscr//sub 1/-norm solutions are known to be justified as maximum a posteriori probability (MAP) solutions under a Laplacian prior. Previous works have not given much attention to the performance of minimum /spl lscr//sub 1/-norm solutions, despite th
Abstract The literature provides insights for catalyst design and discovery. Effective analysis of reported data using machine learning (ML) methods offers the ability to gain valuable information. However, utilizing the literature in this way has obstacles such as lack of compositional overlaps, bias from prior published data, and low sample counts for many elements. The present study describes an ML approach that considers elemental features as input representations instead of inputting cataly
Abstract We have constructed and analyzed an updated dataset consisting of 4759 experimental datapoints for the oxidative coupling of methane (OCM) reaction based on literature data reported before 2020 (∼2019) using machine learning (ML) methods. Several ML methods, including random forest regression (RFR), extra trees regression (ETR), and gradient boosting regression with XGBoost (XGB), were used in conjunction with our proposed approach, in which elemental features are used as input represen
A current key feature in drug-target network is that drugs often bind to multiple targets, known as polypharmacology or drug promiscuity. Recent literature has indicated that relatively small fragments in both drugs and targets are crucial in forming polypharmacology. We hypothesize that principles behind polypharmacology are embedded in paired fragments in molecular graphs and amino acid sequences of drug-target interactions. We developed a fast, scalable algorithm for mining significantly co-o
Abstract Literature data based on the water gas shift (WGS) reaction have been analyzed using statistical methods based on machine learning (ML). Our ML approach, which considers elemental features as input representations rather than the catalyst compositions, was successfully applied, and new promising catalyst candidates for future research were proposed.
The output of frequent pattern mining is a huge number of frequent patterns, which are very redundant, causing a serious problem in understandability. We focus on mining frequent subgraphs for which well-considered approaches to reduce the redundancy are limited because of the complex nature of graphs. Two known, standard solutions are closed and maximal frequent subgraphs, but closed frequent subgraphs are still redundant and maximal frequent subgraphs are too specific. A more promising solutio
The ultimate goal in heterogeneous catalytic science is to accurately predict trends in catalytic activity based on the electronic and geometric structures of active metal surfaces. Such predictions would allow the rational design of materials having specific catalytic functions without extensive trial-and-error experiments. The d-band center values of metals are well known to be an important parameter affecting the catalytic activity of these materials, and activity trends in metal surface cata
Focusing on adjacent pairwise coexpression, we developed an algorithm which, for a specified k, efficiently outputs the top k paths based on a probabilistic scoring mechanism, using a given metabolic network and microarray datasets. Our idea of using adjacent pairwise coexpression is supported by recent studies that local coregulation is predominant in metabolism. We first evaluated this idea by examining to what extent highly correlated gene pairs are adjacent and how often they are consecutive
Abstract The front cover artwork for Issue 18/2019 is provided by the groups Ken‐ichi Shimizu group at Hokkaido University (Japan) and Ichigaku Takigawa at RIKEN (Japan). The image shows future catalysis research using artificial intelligence (AI). See the Full Paper itself at https://doi.org/10.1002/cctc.201900971 .
