From DOE’s Brookhaven National Laboratory (US) and From Ruhr-Universität Bochum (DE): “AI Agent Helps Identify Material Properties Faster”

From DOE’s Brookhaven National Laboratory (US)

and

From Ruhr-Universität Bochum (DE)

April 20, 2021

Cara Laasch,
laasch@bnl.gov
631-344-8458

Peter Genzer,
genzer@bnl.gov
631-344-3174

Prof. Dr. Alfred Ludwig
Materials Discovery and Interfaces
Institute for Materials
Faculty of Mechanical Engineering
and Center for Interface-Dominated High-Performance Materials
Ruhr-Universität Bochum
Email: alfred.ludwig@rub.de

High-throughput X-ray diffraction measurements generate huge amounts of data. The agent renders them usable more quickly.

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Daniel Olds (left) and Phillip M. Maffettone working at the beamline.

Artificial intelligence (AI) can analyse large amounts of data such as those generated when analysing the properties of potential new materials faster than humans. However, such systems often tend to make definitive decisions even in the face of uncertainty; they overestimate themselves. An international research team has stopped AI from doing this: the researchers have refined an algorithm so that it works together with humans and supports decision-making processes. As a result, promising new materials can be identified more quickly.

A team headed by Dr. Phillip M. Maffettone (currently at BNL National Synchrotron Light Source II(US) in Upton, USA) and Professor Andrew Cooper from the Department of Chemistry and Materials Innovation Factory at the University of Liverpool (UK) joined forces with the Ruhr-University Bochum [Ruhr-Universität Bochum] (DE)-based group headed by Lars Banko and Professor Alfred Ludwig from the Chair of Materials Discovery and Interfaces and Yury Lysogorskiy from the Interdisciplinary Centre for Advanced Materials Simulation. The international team published their report in the journal Nature Computational Science from 19 April 2021.

Previously manual, time-consuming, error-prone

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When searching for promising new materials in material libraries, artificial intelligence can help analyze extensive X-ray diffraction data faster and better. (Copyright Lehrstuhl Materials Discovery and Interfaces)

Efficient analysis of X-ray diffraction data (XRD) plays a crucial role in the discovery of new materials-for example for the energy systems of the future. It is used to analyse the crystal structures of new materials in order to find out, for which applications they might be suitable. XRD measurements have already been significantly accelerated in recent years through automation and provide large amounts of data when measuring material libraries. “However, XRD analysis techniques are still largely manual; time-consuming; error-prone and not scalable,” says Alfred Ludwig. “In order to discover and optimise new materials faster in the future using autonomous high-throughput experiments new methods are required.”

In their publication the team shows how artificial intelligence can be used to make XRD data analysis faster and more accurate. The solution is an AI agent called Crystallography Companion Agent (XCA) which collaborates with the scientists. XCA can perform autonomous phase identifications from XRD data while it is measured. The agent is suitable for both organic and inorganic material systems. This is enabled by the large-scale simulation of physically correct X-ray diffraction data that is used to train the algorithm.

Expert discussion is simulated

What is more, a unique feature of the agent that the team has adapted for the current task is that it overcomes the overconfidence of traditional neuronal networks: this is because such networks make a final decision even if the data doesn’t support a definite conclusion. Whereas a scientist would communicate their uncertainty and discuss results with other researchers. “This process of decision-making in the group is simulated by an ensemble of neural networks, similar to a vote among experts,” explains Lars Banko. In XCA, an ensemble of neural networks forms the expert panel, so to speak, which submits a recommendation to the researchers. “This is accomplished without manual, human-labelled data and is robust to many sources of experimental complexity,” says Banko.

XCA can also be expanded to other forms of characterisation such as spectroscopy. “By complementing recent advances in automation and autonomous experimentation, this development constitutes an important step in accelerating the discovery of new materials,” concludes Alfred Ludwig.

See the full article here .


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Ruhr-Universität Bochum (DE) is a public university located in the southern hills of the central Ruhr area in Bochum. It was founded in 1962 as the first new public university in Germany after World War II. Instruction began in 1965.

The Ruhr-University Bochum is one of the largest universities in Germany and part of the Deutsche Forschungsgemeinschaft, the most important German research funding organization.

The RUB was very successful in the Excellence Initiative of the German Federal and State Governments (2007), a competition between Germany’s most prestigious universities. It was one of the few institutions left competing for the title of an “elite university”, but did not succeed in the last round of the competition. There are currently nine universities in Germany that hold this title.

The University of Bochum was one of the first universities in Germany to introduce international bachelor’s and master’s degrees, which replaced the traditional German Diplom and Magister. Except for a few special cases (for example in Law) these degrees are offered by all faculties of the Ruhr-University. Currently, the university offers a total of 184 different study programs from all academic fields represented at the university.

One of ten national laboratories overseen and primarily funded by the DOE(US) Office of Science, DOE’s Brookhaven National Laboratory (US) conducts research in the physical, biomedical, and environmental sciences, as well as in energy technologies and national security. Brookhaven Lab also builds and operates major scientific facilities available to university, industry and government researchers. The Laboratory’s almost 3,000 scientists, engineers, and support staff are joined each year by more than 5,000 visiting researchers from around the world. Brookhaven is operated and managed for DOE’s Office of Science by Brookhaven Science Associates, a limited-liability company founded by Stony Brook University(US), the largest academic user of Laboratory facilities, and Battelle(US), a nonprofit, applied science and technology organization.

Research at BNL specializes in nuclear and high energy physics, energy science and technology, environmental and bioscience, nanoscience and national security. The 5,300 acre campus contains several large research facilities, including the Relativistic Heavy Ion Collider [below] and National Synchrotron Light Source II [below]. Seven Nobel prizes have been awarded for work conducted at Brookhaven lab.

BNL is staffed by approximately 2,750 scientists, engineers, technicians, and support personnel, and hosts 4,000 guest investigators every year. The laboratory has its own police station, fire department, and ZIP code (11973). In total, the lab spans a 5,265-acre (21 km^2) area that is mostly coterminous with the hamlet of Upton, New York. BNL is served by a rail spur operated as-needed by the New York and Atlantic Railway. Co-located with the laboratory is the Upton, New York, forecast office of the National Weather Service.

Major programs

Although originally conceived as a nuclear research facility, Brookhaven Lab’s mission has greatly expanded. Its foci are now:

Nuclear and high-energy physics
Physics and chemistry of materials
Environmental and climate research
Nanomaterials
Energy research
Nonproliferation
Structural biology
Accelerator physics

Operation

Brookhaven National Lab was originally owned by the Atomic Energy Commission(US) and is now owned by that agency’s successor, the United States Department of Energy (DOE). DOE subcontracts the research and operation to universities and research organizations. It is currently operated by Brookhaven Science Associates LLC, which is an equal partnership of Stony Brook University(US) and Battelle Memorial Institute(US). From 1947 to 1998, it was operated by Associated Universities, Inc. (AUI), but AUI lost its contract in the wake of two incidents: a 1994 fire at the facility’s high-beam flux reactor that exposed several workers to radiation and reports in 1997 of a tritium leak into the groundwater of the Long Island Central Pine Barrens on which the facility sits.

Foundations

Following World War II, the US Atomic Energy Commission was created to support government-sponsored peacetime research on atomic energy. The effort to build a nuclear reactor in the American northeast was fostered largely by physicists Isidor Isaac Rabi and Norman Foster Ramsey Jr., who during the war witnessed many of their colleagues at Columbia University leave for new remote research sites following the departure of the Manhattan Project from its campus. Their effort to house this reactor near New York City was rivalled by a similar effort at the Massachusetts Institute of Technology (US) to have a facility near Boston, Massachusettes(US). Involvement was quickly solicited from representatives of northeastern universities to the south and west of New York City such that this city would be at their geographic center. In March 1946 a nonprofit corporation was established that consisted of representatives from nine major research universities — Columbia University(US), Cornell University(US), Harvard University(US), Johns Hopkins University(US), Massachusetts Institute of Technology(US), Princeton University(US), University of Pennsylvania(US), University of Rochester(US), and Yale University(US).

Out of 17 considered sites in the Boston-Washington corridor, Camp Upton on Long Island was eventually chosen as the most suitable in consideration of space, transportation, and availability. The camp had been a training center from the US Army during both World War I and World War II. After the latter war, Camp Upton was deemed no longer necessary and became available for reuse. A plan was conceived to convert the military camp into a research facility.

On March 21, 1947, the Camp Upton site was officially transferred from the U.S. War Department to the new U.S. Atomic Energy Commission (AEC), predecessor to the U.S. Department of Energy (DOE).

Research and facilities

Reactor history

In 1947 construction began on the first nuclear reactor at Brookhaven, the Brookhaven Graphite Research Reactor. This reactor, which opened in 1950, was the first reactor to be constructed in the United States after World War II. The High Flux Beam Reactor operated from 1965 to 1999. In 1959 Brookhaven built the first US reactor specifically tailored to medical research, the Brookhaven Medical Research Reactor, which operated until 2000.

Accelerator history

In 1952 Brookhaven began using its first particle accelerator, the Cosmotron. At the time the Cosmotron was the world’s highest energy accelerator, being the first to impart more than 1 GeV of energy to a particle.


The Cosmotron was retired in 1966, after it was superseded in 1960 by the new Alternating Gradient Synchrotron (AGS).

The AGS was used in research that resulted in 3 Nobel prizes, including the discovery of the muon neutrino, the charm quark, and CP violation.

In 1970 in BNL started the ISABELLE project to develop and build two proton intersecting storage rings.

The groundbreaking for the project was in October 1978. In 1981, with the tunnel for the accelerator already excavated, problems with the superconducting magnets needed for the ISABELLE accelerator brought the project to a halt, and the project was eventually cancelled in 1983.

The National Synchrotron Light Source (US) operated from 1982 to 2014 and was involved with two Nobel Prize-winning discoveries. It has since been replaced by the National Synchrotron Light Source II (US) [below].

After ISABELLE’S cancellation, physicist at BNL proposed that the excavated tunnel and parts of the magnet assembly be used in another accelerator. In 1984 the first proposal for the accelerator now known as the Relativistic Heavy Ion Collider (RHIC)[below] was put forward. The construction got funded in 1991 and RHIC has been operational since 2000. One of the world’s only two operating heavy-ion colliders, RHIC is as of 2010 the second-highest-energy collider after the Large Hadron Collider(CH). RHIC is housed in a tunnel 2.4 miles (3.9 km) long and is visible from space.

On January 9, 2020, It was announced by Paul Dabbar, undersecretary of the US Department of Energy Office of Science, that the BNL eRHIC design has been selected over the conceptual design put forward by DOE’s Thomas Jefferson National Accelerator Facility [Jlab] (US) as the future Electron–ion collider (EIC) in the United States.

In addition to the site selection, it was announced that the BNL EIC had acquired CD-0 (mission need) from the Department of Energy. BNL’s eRHIC design proposes upgrading the existing Relativistic Heavy Ion Collider, which collides beams light to heavy ions including polarized protons, with a polarized electron facility, to be housed in the same tunnel.

Other discoveries

In 1958, Brookhaven scientists created one of the world’s first video games, Tennis for Two. In 1968 Brookhaven scientists patented Maglev, a transportation technology that utilizes magnetic levitation.

Major facilities

Relativistic Heavy Ion Collider (RHIC), which was designed to research quark–gluon plasma and the sources of proton spin. Until 2009 it was the world’s most powerful heavy ion collider. It is the only collider of spin-polarized protons.
Center for Functional Nanomaterials (CFN), used for the study of nanoscale materials.
BNL National Synchrotron Light Source II(US), Brookhaven’s newest user facility, opened in 2015 to replace the National Synchrotron Light Source (NSLS), which had operated for 30 years.[19] NSLS was involved in the work that won the 2003 and 2009 Nobel Prize in Chemistry.
Alternating Gradient Synchrotron, a particle accelerator that was used in three of the lab’s Nobel prizes.
Accelerator Test Facility, generates, accelerates and monitors particle beams.
Tandem Van de Graaff, once the world’s largest electrostatic accelerator.
Computational Science resources, including access to a massively parallel Blue Gene series supercomputer that is among the fastest in the world for scientific research, run jointly by Brookhaven National Laboratory and Stony Brook University.
Interdisciplinary Science Building, with unique laboratories for studying high-temperature superconductors and other materials important for addressing energy challenges.
NASA Space Radiation Laboratory, where scientists use beams of ions to simulate cosmic rays and assess the risks of space radiation to human space travelers and equipment.

Off-site contributions

It is a contributing partner to ATLAS experiment, one of the four detectors located at the Large Hadron Collider (LHC).

It is currently operating at CERN near Geneva, Switzerland.

Brookhaven was also responsible for the design of the SNS accumulator ring in partnership with Spallation Neutron Source at DOE’s Oak Ridge National Laboratory, Tennessee.

Brookhaven plays a role in a range of neutrino research projects around the world, including theDaya Bay Neutrino Experiment (CN) nuclear power plant, approximately 52 kilometers northeast of Hong Kong and 45 kilometers east of Shenzhen, China.

Brookhaven Campus.