Accurate simulation of atomic systems has the potential to revolutionize the design of molecules and materials. Unfortunately, exact solutions of the Schrödinger equation scale as O(N!) and remain inaccessible for systems with more than a handful of atoms, forcing scientists to accept steep tradeoffs between speed and accuracy and limiting the reliability and utility of the resultant simulations. Recent work in machine learning has demonstrated that neural network potentials (NNPs) can learn efficient approximations to quantum mechanics and resolve this tradeoff, but existing NNPs still suffer from limited accuracy relative to state-of-the-art quantum-chemical methods. Here, we present Egret-1, a family of large pretrained NNPs based on the MACE architecture with general applicability to main-group, organic, and biomolecular chemistry. We find that the Egret-1 models equal or exceed the accuracy of routinely employed quantum-chemical methods on a variety of standard tasks, including torsional scans, conformer ranking, and geometry optimization, while offering multiple-order-of-magnitude speedups relative to legacy methods. We also highlight important lacunae for future NNP research
Microalgae are an abundant bioorganic material source and play a significant role in life on Earth by conducting photosynthesis for carbon dioxide (CO2) capture and its conversion to oxygen (O2). In this study, a combination of microalgae as a negative-CO2-emitting sacrificial agent with the traditional photocatalytic water-splitting process using brookite TiO2, as a model photocatalyst, is introduced as a new strategy to maximize green hydrogen (H2) production while converting microalgae to valuable products, like methane (CH4) and carbon monoxide (CO). The process, under optimal conditions, produces up to 0.990 mmol/g.h of H2 without cocatalyst addition and 3.200 mmol/g.h with platinum (Pt) cocatalyst, which is 13 times higher than the production rate without microalgae. The strategy of using microalgae in photocatalysis has high potential in green H2 production, as it not only eliminates valuable hole sacrificial agents, like alcohol, but also produces other useful compounds, like CH4 and CO. Moreover, this sustainable process contributes to CO2 capture and conversion during microalgae cultivation.
Structure-based drug design uses three-dimensional geometric information of macromolecules, such as proteins or nucleic acids, to identify suitable ligands. Geometric deep learning, an emerging concept of neural-network-based machine learning, has been applied to macromolecular structures. This review provides an overview of the recent applications of geometric deep learning in bioorganic and medicinal chemistry, highlighting its potential for structure-based drug discovery and design. Emphasis is placed on molecular property prediction, ligand binding site and pose prediction, and structure-based de novo molecular design. The current challenges and opportunities are highlighted, and a forecast of the future of geometric deep learning for drug discovery is presented.
A decades-old puzzle about water has finally been unraveled。 Researchers found that water trapped in tiny nanoscale spaces is not inherently more reactive。 Instead, the intense pressures created inside these microscopic gaps explain most of the effect, while the surrounding material can further enhance water's chemistry if it interacts with the rea
Astronomers may have witnessed one of the rarest and most dramatic cosmic events ever seen: a long-sought intermediate-mass black hole ripping apart a dense white dwarf star and devouring it。 The Einstein Probe space telescope caught the explosion in its earliest moments, revealing an unusual sequence of intense X-ray flashes unlike anything seen i
Now it's an arms race between OEMs locking down chips and tuners trying to crack them
In interfaces between inorganic and biological materials relevant for technological applications, the general challenge of structure determination is exacerbated by the high flexibility of bioorganic components, chemical bonding, and charge rearrangement at the interface. In this paper, we investigate a chemically complex building block, namely, the arginine (Arg) amino-acid interfaced with Cu, Ag and Au (111) surfaces. We investigate how the environment changes the accessible conformational space of this amino acid, by building and analyzing a database of thousands of structures optimized with the PBE functional including screened pairwise van der Waals interactions. When in contact with metallic surfaces, the accessible space for Arg is dramatically reduced, while the one for Arg-H$^+$ is instead increased if compared to the gas-phase. This is explained by the formation of strong bonds between Arg and the surfaces and by their absence and charge screening on Arg-H$^+$ upon adsorption. We also observe protonation-dependent stereoselective binding of the amino acid to the metal surfaces: Arg adsorbs with its chiral C$_α$H center pointing H away from the surfaces while Arg-H$^+$ ads
Affected users will have to configure their lights and settings all over again
"Clearly, they admire the work that's being done by SpaceX and are trying to replicate it
Scientists have created a silicon chip that can write dozens of DNA sequences simultaneously using electricity and water-based enzymes, offering a cleaner alternative to conventional DNA manufacturing。 The breakthrough could eventually support portable DNA-writing devices and even massive DNA data storage, although new chemistry will be needed to s
A strange "chirping" signal from a distant supernova has revealed the birth of a magnetar, confirming that these incredibly magnetic neutron stars can power the universe's brightest stellar explosions。 The discovery also marks the first time Einstein's general relativity has been used to explain the mechanics of a supernova
A newly developed material can control and "program" heat, allowing it to direct thermal radiation, switch modes, and remember its settings without continuous power。 The innovation could lead to smarter infrared sensors, better energy technologies, and memory devices that use light and heat instead of electrical charges
The Earth may not be that massive, but it still distorts space-time
Scientists have uncovered new evidence that fireworks can pollute both the air and water in ways that extend beyond the visible smoke。 The findings show that leftover debris, fine particles, and airborne chemicals may affect ecosystems and increase people's exposure to air pollution during major celebrations
Engineers at a deep underground research facility noticed something strange during major rainstorms: airflow underground sometimes reversed direction。 Using new sensors and mathematical modeling, they found that water rushing down a shaft was effectively pushing air through the tunnels like a giant piston。 The breakthrough explains a long-standing
Scientists have rewritten the story of gallium after discovering that its unusual atomic bonds re-form at high temperatures, contradicting decades of accepted theory。 The finding changes how researchers explain why the metal melts so easily and behaves unlike almost any other metal。 Beyond solving a long-standing scientific mystery, the work could
Ancient asteroid impacts may have done more than reshape Earth's surface—they could have helped spark life itself。 New computer models show the collisions created enormous underground hydrothermal systems by cracking the planet's crust and allowing hot water to flow through it。 These long-lasting, life-friendly environments may have covered much of
Hubble has captured a spectacular view of LH 95, where about 2,500 young stars are still on their journey to becoming full-fledged stars。 Scientists discovered these growing stars can keep pulling in gas and dust for millions of years, extending an important stage of stellar development。 The region also contains multiple generations of stars living
Scientists have identified new clues that could help astronomers spot one of the most famous hypothetical alien megastructures: a Dyson sphere。 The study finds that red dwarfs and white dwarfs are the most promising stars to examine, since advanced civilizations could potentially build energy-harvesting swarms around them more easily。 These objects
Dozens of titles too taxing for Steam Deck are still unrated for the new hardware