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

Machine learning aids in simulating dynamics of interacting atoms

Automated approach transformative for computational materials science

Machine learning aids in simulating dynamics of interacting atoms
2021-02-23
(Press-News.org) LOS ALAMOS, N.M., February 23, 2021--A revolutionary machine-learning (ML) approach to simulate the motions of atoms in materials such as aluminum is described in this week's Nature Communications journal. This automated approach to "interatomic potential development" could transform the field of computational materials discovery.

"This approach promises to be an important building block for the study of materials damage and aging from first principles," said project lead Justin Smith of Los Alamos National Laboratory. "Simulating the dynamics of interacting atoms is a cornerstone of understanding and developing new materials. Machine learning methods are providing computational scientists new tools to accurately and efficiently conduct these atomistic simulations. Machine learning models like this are designed to emulate the results of highly accurate quantum simulations, at a small fraction of the computational cost."

To maximize the general accuracy of these machine learning models, he said, it is essential to design a highly diverse dataset from which to train the model. A challenge is that it is not obvious, a priori, what training data will be most needed by the ML model. The team's recent work presents an automated "active learning" methodology for iteratively building a training dataset.

At each iteration, the method uses the current-best machine learning model to perform atomistic simulations; when new physical situations are encountered that are beyond the ML model's knowledge, new reference data is collected via expensive quantum simulations, and the ML model is retrained. Through this process, the active learning procedure collects data regarding many different types of atomic configurations, including a variety of crystal structures, and a variety of defect patterns appearing within crystals.

INFORMATION:

The paper: Automated discovery of a robust interatomic potential for aluminum, Nature Communications, DOI: 10.1038/s41467-021-21376-0

The funding: This work was funded in part by the Los Alamos National Laboratory Advanced Simulation and Computing (ASC) program and computer time was provided by the Lawrence Livermore National Laboratory Sierra Supercomputer during its open access period.

About Los Alamos National Laboratory Los Alamos National Laboratory, a multidisciplinary research institution engaged in strategic science on behalf of national security, is managed by Triad, a public service oriented, national security science organization equally owned by its three founding members: Battelle Memorial Institute (Battelle), the Texas A&M University System (TAMUS), and the Regents of the University of California (UC) for the Department of Energy's National Nuclear Security Administration.

Los Alamos enhances national security by ensuring the safety and reliability of the U.S. nuclear stockpile, developing technologies to reduce threats from weapons of mass destruction, and solving problems related to energy, environment, infrastructure, health, and global security concerns. LA-UR-21-21717


[Attachments] See images for this press release:
Machine learning aids in simulating dynamics of interacting atoms

ELSE PRESS RELEASES FROM THIS DATE:

Abundance of iron drives cell death and could inform novel treatments for neuroblastoma

Abundance of iron drives cell death and could inform novel treatments for neuroblastoma
2021-02-23
Neuroblastoma is a cancer that develops in nerve tissue, most commonly in the glands around the kidneys. The gene MYCN is overexpressed in 20-25% of neuroblastoma, and MYCN-amplified neuroblastoma contributes to a considerable percentage of pediatric cancer-related deaths. Anthony Faber, Ph.D., and a team of researchers at VCU Massey Cancer Center were awarded a grant from the American Cancer Society to study how MYCN and an abundance of iron can drive cancer cell death in neuroblastoma and potentially be targeted with novel treatments. This award is the first part of a potential two-stage grant worth a combined total of $600,000. "Iron is a double-edged sword in a cancer cell. It can help the cancer grow and survive, but it also creates ...

Seeing schizophrenia: X-rays shed light on neural differences, point toward treatment

Seeing schizophrenia: X-rays shed light on neural differences, point toward treatment
2021-02-23
Schizophrenia, a chronic, neurological brain disorder, affects millions of people around the world. It causes a fracture between a person's thoughts, feelings and behavior. Symptoms include delusions, hallucinations, difficulty processing thoughts and an overall lack of motivation. Schizophrenia patients have a higher suicide rate and more health problems than the general population, and a lower life expectancy. There is no cure for schizophrenia, but the key to treating it more effectively is to better understand how it arises. And that, according to Ryuta Mizutani, professor of applied biochemistry at Tokai University in Japan, means studying the structure of brain tissue. Specifically, it means comparing the brain tissues of schizophrenia patients with those ...

Stanford researchers identify four causes of "Zoom fatigue" and their simple fixes

2021-02-23
Even as more people are logging onto popular video chat platforms to connect with colleagues, family and friends during the COVID-19 pandemic, Stanford researchers have a warning for you: Those video calls are likely tiring you out. Prompted by the recent boom in videoconferencing, communication Professor Jeremy Bailenson, founding director of the Stanford Virtual Human Interaction Lab (VHIL), examined the psychological consequences of spending hours per day on these platforms. Just as "Googling" is something akin to any web search, the term "Zooming" has become ubiquitous and a generic verb to replace videoconferencing. Virtual meetings have skyrocketed, with hundreds of millions happening daily, as social distancing protocols have kept people apart physically. In ...

Scientists found in marine mold substance that antidotes paraquat

Scientists found in marine mold substance that antidotes paraquat
2021-02-23
Biologically active compounds from the marine fungus Penicillium dimorphosporum protect cells from paraquat, the highly toxic herbicide with no remedy, and might enhance the action of some drugs. The fungus was isolated from soft coral collected in the South China Sea during an expedition on the Akademik Oparin research vessel. Scientists of Far Eastern Federal University (FEFU) and G. B. Elyakov Pacific Institute of Bioorganic Chemistry reported the results in Marine Drugs. Paraquat a herbicide compound highly toxic for animals and humans. About a hundred countries, including the United States, apply it for crop cultivation and weed control. Dozens of countries, including Russia, have banned the ...

School of Community Health Sciences publishes study on sugar-sweetened beverage taxes

2021-02-23
A new research study out of the University of Nevada, Reno's School of Community Health Sciences has just been published by the American Journal of Public Health and addresses state preemption of local sugar-sweetened beverage (SSB) taxes, issuing an emerging public health threat. Assistant Professor Eric Crosbie examines commercial determinants of health and public health policy, specifically in industries like tobacco and food and beverage. "The beverage industry is aggressively attempting to preempt sugar-sweetened beverage taxes at the state level to prevent the diffusion of progressive policies at the local level throughout the United States," Crosbie, an affiliate of the University's Ozmen Institute for Global Studies, said. "Once preemption laws are enacted, ...

Give the heart a ketone? It may be beneficial

2021-02-23
There is growing evidence that ketone bodies may be beneficial to heart disease patients regardless of the method of delivery used to increase ketone delivery to the heart. A Journal of the American College of Cardiology review paper examines emerging evidence regarding ketone bodies' effects on the heart and the potential for ketone therapy as a cardiovascular intervention in heart disease patients. In recent years ketone bodies entered the popular lexicon through the "keto diet," which consists of a very low carbohydrate and high fat diet that endeavors to force the body into ketosis. This is a metabolic ...

Monoclonal antibodies against MERS coronavirus show promise in phase 1 NIH-sponsored trial

Monoclonal antibodies against MERS coronavirus show promise in phase 1 NIH-sponsored trial
2021-02-23
WHAT: A randomized, placebo-controlled Phase 1 clinical trial of two monoclonal antibodies (mAbs) directed against the coronavirus that causes Middle East respiratory syndrome (MERS) found that they were well tolerated and generally safe when administered simultaneously to healthy adults. The experimental mAbs, REGN3048 and REGN3051, target the MERS coronavirus (MERS CoV) spike protein used by the virus to attach to and infect target cells. The mAbs were discovered and developed by scientists at the biopharmaceutical company Regeneron, located in Tarrytown, New York. The trial was sponsored by the National Institute of Allergy and Infectious Diseases (NIAID), part of the National Institutes of Health. The trial was the first to test the experimental antibodies Hyperlink Code ...

New strategy blocks chronic lung disease in mice

New strategy blocks chronic lung disease in mice
2021-02-23
Inflammatory lung diseases such as asthma, COPD and, most recently, COVID-19, have proven difficult to treat. Current therapies reduce symptoms and do little to stop such diseases from continuing to damage the lungs. Much research into treating chronic inflammatory diseases has focused on blocking chemicals called cytokines, which trigger cascades of molecular events that fuel damaging inflammation. Now, scientists at Washington University School of Medicine in St. Louis have found that such cytokines can drive inflammation in more ways than previously understood, perhaps revealing new routes ...

High-throughput screening for Weyl semimetals with S4 symmetry

High-throughput screening for Weyl semimetals with S4 symmetry
2021-02-23
Using the symmetries of the systems, people can define various topological invariants to describe different topological states. The topological materials can be accurately discovered by calculating the topological invariants. Recently, researchers found that irreducible representations and compatibility relationships can be used to determine whether a material is topological nontrivial/trivial insulator (satisfying the compatibility relations) or topological semimetal (violating the compatibility relations), which leads to a large number of topological materials predicted by theoretical calculations. However, Weyl semimetals go beyond this paradigm because the existence of Weyl fermions does not need any symmetry protections (except for lattice translation symmetries). At present, ...

Transforming urban systems: Toward sustainability

Transforming urban systems: Toward sustainability
2021-02-23
Urban areas are on the rise and changing rapidly in form and function, with spillover effects on virtually all areas of the Earth. The UN estimates that by 2050, 68% of the world's population will reside in urban areas. In the inaugural issue of npj Urban Sustainability, a new Nature Partner Journal out today, a team of leading urban ecologists outlines a practical checklist to guide interventions, strategies, and research that better position urban systems to meet urgent sustainability goals. Co-author Steward Pickett of Cary Institute of Ecosystem Studies explains, "Urban areas shape demographics, ...

LAST 30 PRESS RELEASES:

New study charts the complexity of SARS-CoV-2 neutralization

Scientists suggested using 'defective' diamonds in x-ray optics

Data transfer system connects silicon chips with a hair's-width cable

Uncovers the molecular mechanism behind synapse loss in Alzheimer's disease

Celebrating Black chemists and chemical engineers

Study finds digital treatment for osteoarthritis is superior to traditional routine care

A gene provides both protection and destruction

Pushing computing to the edge by rethinking microchips' design

Flu vaccination this season likely to be highest ever

'Micropopulism' may be turning education into a battlefield in the culture wars

Study finds low rate of COVID-19 among dental hygienists

Sulfur: the consequences

NCI study finds people with SARS-CoV-2 antibodies may have low risk of future infection

Yale scientists capture the choreography of a developing brain

Building a brain: Pioneering study reveals principles of brain tissue structure, assembly

Costs associated with delirium in older adults after elective surgery

Association of SARS-CoV-2 seropositive antibody test with risk of future infection

Researchers take aim at the evolution of traditional technologies

Childhood ADHD, risk of developing psychotic disorder

Study shows economic impact of post-op delirium

Daily emails about chemicals in tobacco lead some smokers to consider quitting

Reactivating aging stem cells in the brain

Accelerator physics: Experiment reveals new options for synchrotron light sources

Scientists map the brain of a nematode worm

Researchers identify mechanism by which exercise strengthens bones and immunity

New experiences enhance learning by resetting key brain circuit

Nature's funhouse mirror: understanding asymmetry in the proton

Materials scientists show way to make durable artificial tendons from improved hydrogels

Cancer research to gain from identification of 300 proteins that regulate cell division

Characteristics, outcomes of US children, adolescents with multisystem inflammatory syndrome in children compared with severe COVID-19

[Press-News.org] Machine learning aids in simulating dynamics of interacting atoms
Automated approach transformative for computational materials science