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Machine learning for materials discovery and optimization

This Collection supports and amplifies research related to SDG 9 — Industry, Innovation & Infrastructure.

Discovering new materials with customizable and optimized properties, driven either by specific application needs or by fundamental scientific interest, is a primary goal of materials science. Conventionally, the search for new materials is a lengthy and expensive manual process, frequently based on trial and error, requiring the synthesis and characterization of many compositions before a desired material can be found. In recent years this process has been greatly improved by a combination of artificial intelligence and high-throughput approaches. Advances in machine learning for materials science, data-driven materials prediction, autonomous synthesis and characterization, and data-guided high-throughput exploration, can now significantly accelerate materials discovery.

This Collection brings together the latest computational and experimental advances in artificial intelligence, machine learning and data-driven approaches to accelerate high-throughput prediction, synthesis, characterization, optimization, discovery, and understanding of new materials.

Trilayer moiré superlattices unlock tunable control of exciton configurations

Moiré superlattices are periodic patterns formed when two or more thin semiconducting layers are stacked with a small twist angle or lattice mismatch. When 2D materials form these patterns, their electronic, mechanical, and optical properties can change significantly.

Over the past decades, moiré superlattices have emerged as a promising platform to study unconventional and unknown physical states. They also enabled the observation of unique excitonic configurations (i.e., arrangements of bound electron-hole pairs).

In bilayer moiré systems based on two-dimensional transition metal dichalcogenides (TMDCs), for instance, physicists have observed interlayer dipolar excitons. These are excitons produced when an electron and a hole are bound together across different layers in a stacked 2D semiconductor.

Tests on superconducting materials for world’s largest fusion energy project show reliable measurement protocol

Durham University scientists have completed one of the largest quality verification programs ever carried out on superconducting materials, helping to ensure the success of the world’s biggest fusion energy experiment ITER.

Their findings, published in Superconductor Science and Technology, shed light not only on the quality of the wires themselves but also on how to best test them, providing crucial knowledge for scientists to make a reality.

Fusion (the process that powers the sun) has long been described as the holy grail of clean energy. It offers the promise of a virtually limitless power source with no carbon emissions and minimal radioactive waste.

Chinese researchers on Tuesday unveiled their self-developed world’s first “bone glue”

Material capable of securely bonding fractured bone fragments within 2–3 minutes in a blood-rich environment.


ในช่วงไม่กี่ปีที่ผ่านมา จีนได้แสดงศักยภาพด้านวิทยาศาสตร์การแพทย์อย่างต่อเนื่อง หนึ่งในผลงานที่ได้รับความสนใจระดับโลกคือการพัฒนาวัสดุชีวภาพชนิดใหม่ที่เรียกว่ากาวกระดูก (Bine Glue) ที่สามารถเชื่อมกระดูกที่หักให้ติดกันได้ภายในระยะเวลาเพียง 3 นาที

Isotopic analysis determines that water once flowed on asteroid Ryugu

A team of researchers, including those at the University of Tokyo, discovered that liquid water once flowed on the asteroid that spawned near-Earth asteroid Ryugu more than a billion years after it first formed. The finding, based on tiny rock fragments returned by the Hayabusa2 spacecraft of the Japan Aerospace Exploration Agency (JAXA), overturns long-held assumptions that water activity on asteroids only occurred in the earliest moments of solar system history. This could impact current models, including those describing the formation of Earth.

We have a relatively good understanding of how the solar system formed, but of course there are many gaps. One such gap in our knowledge is how Earth came to possess so much water. It’s long been known that so-called carbonaceous asteroids like Ryugu formed from ice and dust in the outer solar system supplied water to Earth.

Ryugu was famously visited by the Hayabusa2 spacecraft in 2018, the first visit of its kind, where not only were in-situ data collected, but small samples of material were brought back to Earth too. And it’s thanks to this endeavor that researchers can help fill in some missing details in the picture of our creation.

Software tool turns everyday objects into animated, eye-catching displays—without electronics

Whether you’re an artist, advertising specialist, or just looking to spruce up your home, turning everyday objects into dynamic displays is a great way to make them more visually engaging. For example, you could turn a kids’ book into a handheld cartoon of sorts, making the reading experience more immersive and memorable for a child.

But now, thanks to MIT researchers, it’s also possible to make dynamic displays without using electronics, using barrier-grid animations (or scanimations), which use printed materials instead. This visual trick involves sliding a patterned sheet across an image to create the illusion of a moving image.

The secret of barrier-grid animations lies in its name: An overlay called a barrier (or grid) often resembling a picket fence moves across, rotates around, or tilts toward an image to reveal frames in an animated sequence. That underlying picture is a combination of each still, sliced and interwoven to present a different snapshot depending on the overlay’s position.

Permeable inspection of pharmaceuticals: Real-time tablet quality inspection system developed

Led by Assistant Professor Kou Li, a research group at Chuo University, Japan, has developed a synergetic strategy among non-destructive terahertz (THz)–infrared (IR) photo-monitoring techniques and ultrabroadband sensitive imager sheets toward demonstrating in-line real-time multi-scale quality inspections of pharmaceutical agent pills.

The paper has been published in Light: Science & Applications.

While non-destructive in-line monitoring at manufacturing sites is essential for safe distribution cycles of pharmaceuticals, efforts are still insufficient to develop analytical systems for detailed dynamic visualization of foreign substances and material composition in target pills.

High-entropy alloys: How chaos takes over in layered carbides as metal diversity increases

In the tug-of-war between order and chaos within multielemental carbides, entropy eventually claims victory over enthalpy by pushing the system toward complete disorder as the diversity of elements in the material increases, as revealed in a study published in Science.

Researchers synthesized 40 layered carbide phases with composition MAlX materials (M is a transition metal, Al is for aluminum, and X is either C or N), where the number of M was between 2 and 9.

Their goal was to uncover the trends in short-range ordering and compositional disorder in so-called high– systems. They found that in carbides with fewer constituent elements, short-range order driven by enthalpy dominated. However, as the number of elements increased, entropy took control, randomizing the metal configurations.

Achieving low resistance and high performance in magnetic tunnel junctions using high-entropy oxides

A NIMS research team has developed a magnetic tunnel junction (MTJ) featuring a tunnel barrier made of a high-entropy oxide composed of multiple metallic elements. This MTJ simultaneously demonstrated stronger perpendicular magnetization, a higher tunnel magnetoresistance (TMR) ratio (i.e., the relative change in electrical resistance when the magnetization directions of the two ferromagnetic layers switch between parallel and antiparallel alignments) and lower electrical resistance.

These properties may contribute to the development of smaller, higher-capacity and higher-performance (HDDs) and magnetoresistive random access memory (MRAM).

This research is published in Materials Today.

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