PRESS-NEWS.org - Press Release Distribution
PRESS RELEASES DISTRIBUTION

Machine learning lets researchers see beyond the spectrum

Machine learning lets researchers see beyond the spectrum
2023-05-17
(Press-News.org) Tokyo, Japan – Organic chemistry, the study of carbon-based molecules, underlies not only the science of living organisms, but is critical for many current and future technologies, such as organic light-emitting diode (OLED) displays. Understanding the electronic structure of a material’s molecules is key to predicting the material’s chemical properties.

In a study recently published by researchers at the Institute of Industrial Science, The University of Tokyo, a machine-learning algorithm was developed to predict the density of states within an organic molecule, i.e., the number of energy levels that electrons can occupy in the ground state within a material’s molecules. These predictions, based on spectral data, can be of great help to organic chemists and materials scientists when analyzing carbon-based molecules.

The experimental techniques often used to find the density of states can be difficult to interpret. This is particularly true for the method known as core-loss spectroscopy, which combines energy loss near-edge spectroscopy (ELNES) and X-ray absorption near-edge structure (XANES). These methods irradiate a beam of electrons or X-rays at a sample of material; the resulting scatter of electrons and measurements of energy emitted by the material’s molecules allow the density of states the molecule of interest to be measured. However, information the spectrum has is only at the electron absent (unoccupied) states of the excited molecules.

To address this issue, the team at the Institute of Industrial Science, The University of Tokyo, trained a neural network machine-learning model to analyze the core-loss spectroscopy data and predict the density of electronic states. First, a database was constructed by calculating the densities of states and corresponding core-loss spectra for over 22,000 molecules. They also added some simulated noise. Then, the algorithm was trained on core-loss spectra and optimized to predict the correct density of states of both occupied and unoccupied states at the ground state.

“We attempted to extrapolate predictions for larger molecules using a model trained by smaller molecules. We discovered that the accuracy can be improved by excluding tiny molecules,” explains lead author Po-Yen Chen.

The team also found that by using smoothing preprocessing and adding specific noise to the data, the predictions of density of state can be improved, which can accelerate adoption of the prediction model for use on real data.

“Our work can help researchers understand the material properties of molecules and accelerate the design of functional molecules,” senior author Teruyasu Mizoguchi says. This can include pharmaceuticals and other exciting compounds.

###

The work, “Prediction of the Ground-State Electronic Structure from Core-Loss Spectra of Organic Molecules by Machine Learning,” is published in The Journal of Physical Chemistry Letters at DOI:10.1021/acs.jpclett.3c00142.

 

About Institute of Industrial Sciene, The University of Tokyo The Institute of Industrial Science, The University of Tokyo (UTokyo-IIS) is one of the largest university-attached research institutes in Japan. UTokyo-IIS is comprised of over 120 research laboratories—each headed by a faculty member—and has over 1,200 members (approximately 400 staff and 800 students) actively engaged in education and research. Its activities cover almost all areas of engineering. Since its foundation in 1949, UTokyo-IIS has worked to bridge the huge gaps that exist between academic disciplines and real-world applications.

END


[Attachments] See images for this press release:
Machine learning lets researchers see beyond the spectrum

ELSE PRESS RELEASES FROM THIS DATE:

The predicted average annual net carbon sink of Gracilaria cultivation in China from 2021 to 2030 may double that of the last ten years

The predicted average annual net carbon sink of Gracilaria cultivation in China from 2021 to 2030 may double that of the last ten years
2023-05-17
A marine research team led by Professor YAN Qingyun has proposed a method to assess the net carbon sink of marine macroalgae (Gracilaria) cultivation. Then, they calculated the net carbon sink of Gracilaria cultivation in China based on the yield of annual cultivated Gracilaria in the last ten years. Also, the net carbon sink trend of Gracilaria cultivation in the next ten years was predicted by the autoregressive integrated moving average model (ARIMA). Finally, they explored the potential carbon sink increase and methane reduction related to Gracilaria cultivation in China through a scenario analysis. Their results suggested that the net carbon sink ...

Countries would be well advised to assist each other with regard to gas

Countries would be well advised to assist each other with regard to gas
2023-05-17
Prior to Putin’s invasion of Ukraine, Europe sourced a great deal of natural gas from Russia. But as a result of EU sanctions on Russia, this supply is no longer there. European countries have scrambled to find and secure new suppliers. But if both the war and these sanctions last into next winter, gas will remain in short supply – especially if next winter is a cold one and people need a lot of gas for heating. There is a distinct possibility that a shortage of gas will mean homes go unheated and will force industry to halt production. As a result, some countries might ...

ETRI commercializes a light source device capable of transmitting 25Gbps 30km

ETRI commercializes a light source device capable of transmitting 25Gbps 30km
2023-05-17
Korean researchers and an SME have successfully commercialized a light source1) capable of transmitting 25 billion bits per second over long distances for the first time in Korea. 1) Light source: An element that converts electrical signals into optical signals and is manufactured by a compound semiconductor process Electronics and Telecommunications Research Institute(ETRI) announced that it has succeeded in commercializing an electro-absorption modulator-integrated laser(EML)2) capable of transmitting data over 30 km at a speed of 25 Gbps with ELDIS Co., Ltd., a III-V semiconductor laser ...

Interventions with drug-coated balloons – a PCR Statement

2023-05-17
Paris, France, 17 May 2023.  The field of coronary drug-coated balloon (DCB) angioplasty looks set to assume growing importance in the years to come and the potential for increased use of these devices in clinical practice is considerable. DCB catheters became available for coronary use in Europe more than 14 years ago and have become widely used in clinical practice around the world since then. In recent years there has been renewed interest in this therapy linked to the development of novel devices coated with drugs from the limus family and a wider experience in the treatment of de novo lesions. As of today, for coronary use, there are no less ...

Extremely hot days are warming twice as fast as average summer days in North-West Europe

Extremely hot days are warming twice as fast as average summer days in North-West Europe
2023-05-17
New study analysed data on near-surface air temperatures recorded for North-West Europe over the past 60 years. The findings show that the maximum temperature of the hottest days is increasing at twice the rate of the maximum temperature of average summer days. The results highlight the need for urgent action by policy makers to adapt essential infrastructure to the impacts of climate change. New research led by the University of Oxford has found that climate change is causing the hottest days in North-West Europe to warm at double the rate of average ...

Coronary bioresorbable scaffolds nearly as safe and effective as conventional metal stents for heart disease patients

Coronary bioresorbable scaffolds nearly as safe and effective as conventional metal stents for heart disease patients
2023-05-17
First-generation bioresorbable vascular scaffolds (BVS) may be just as effective as drug-eluting metallic stents, which are currently the standard treatment for heart disease patients undergoing percutaneous coronary intervention (PCI).   These are significant findings from a global clinical trial led by a researcher from the Icahn School of Medicine at Mount Sinai. The work could lead to advancements and improvements in new BVS technology and future clinical use among interventional cardiologists across the ...

Evidence of ‘pandemic brain’ in college students

2023-05-17
COLUMBUS, Ohio – Decision-making capabilities of college students – including some graduating this spring – were likely negatively affected by the COVID-19 pandemic, new research suggests. Students in the small study conducted by researchers at The Ohio State University were less consistent in their decision making during the 2020 fall semester compared to students who had participated in similar research over several previous years. The researchers compared responses to a hypothetical situation made by students during the pandemic to responses made by students in earlier studies. They found evidence that students in 2020 ...

Researchers to advocate for fundamental science on Capitol Hill

Researchers to advocate for fundamental science on Capitol Hill
2023-05-17
Researchers from universities across the United States will arrive at the U.S. House and Senate on Wednesday for meetings with lawmakers and their staffs about the importance of fundamental science and funding for the National Institutes of Health, the National Science Foundation and the Department of Energy Office of Science. Their advocacy is particularly crucial this year in light of the current tense negotiations over raising the debt ceiling, which threatens non defense discretionary funding, including for scientific research, public health and many other aspects of federal government funding. The researchers ...

Lesbian, bisexual women more likely to have worse heart health than heterosexual women

2023-05-17
Research Highlights: In a study of nearly 170,000 adults in France, lesbian and bisexual women had lower cardiovascular health scores compared to heterosexual women. In contrast, gay and bisexual men had higher ideal cardiovascular health scores compared to heterosexual men. The study is the first to examine ideal cardiovascular health scores in sexual minorities. Embargoed until 4 a.m. CT/5 a.m. ET Wednesday, May 17, 2023 DALLAS, May 17, 2023 — Lesbian and bisexual women were less likely to have ideal cardiovascular health scores compared to heterosexual women, which ...

Learning to save lives can start as early as age 4, according to new scientific statement

2023-05-17
Statement Highlights: School-aged children are highly motivated to learn basic life-saving skills, such as recognizing a cardiac arrest, calling for help and performing cardiopulmonary resuscitation (CPR), according to a new scientific statement from the International Liaison Committee on Resuscitation (ILCOR), the American Heart Association and the European Resuscitation Council. The statement identifies age-appropriate best practices to help children learn various skills that are part of the cardiac arrest chain of survival. Teaching children about CPR at regular intervals as they age will develop their ...

LAST 30 PRESS RELEASES:

Pink skies

Monkeys are world’s best yodellers - new research

Key differences between visual- and memory-led Alzheimer’s discovered

% weight loss targets in obesity management – is this the wrong objective?

An app can change how you see yourself at work

NYC speed cameras take six months to change driver behavior, effects vary by neighborhood, new study reveals

New research shows that propaganda is on the rise in China

Even the richest Americans face shorter lifespans than their European counterparts, study finds

Novel genes linked to rare childhood diarrhea

New computer model reveals how Bronze Age Scandinavians could have crossed the sea

Novel point-of-care technology delivers accurate HIV results in minutes

Researchers reveal key brain differences to explain why Ritalin helps improve focus in some more than others

Study finds nearly five-fold increase in hospitalizations for common cause of stroke

Study reveals how alcohol abuse damages cognition

Medicinal cannabis is linked to long-term benefits in health-related quality of life

Microplastics detected in cat placentas and fetuses during early pregnancy

Ancient amphibians as big as alligators died in mass mortality event in Triassic Wyoming

Scientists uncover the first clear evidence of air sacs in the fossilized bones of alvarezsaurian dinosaurs: the "hollow bones" which help modern day birds to fly

Alcohol makes male flies sexy

TB patients globally often incur "catastrophic costs" of up to $11,329 USD, despite many countries offering free treatment, with predominant drivers of cost being hospitalization and loss of income

Study links teen girls’ screen time to sleep disruptions and depression

Scientists unveil starfish-inspired wearable tech for heart monitoring

Footprints reveal prehistoric Scottish lagoons were stomping grounds for giant Jurassic dinosaurs

AI effectively predicts dementia risk in American Indian/Alaska Native elders

First guideline on newborn screening for cystic fibrosis calls for changes in practice to improve outcomes

Existing international law can help secure peace and security in outer space, study shows

Pinning down the process of West Nile virus transmission

UTA-backed research tackles health challenges across ages

In pancreatic cancer, a race against time

Targeting FGFR2 may prevent or delay some KRAS-mutated pancreatic cancers

[Press-News.org] Machine learning lets researchers see beyond the spectrum