Lifeboat Foundation

Chemical space contains every possible chemical compound. It includes every drug and material we know and every one we’ll find in the future. It’s practically infinite and can be frustratingly complex. That’s why some chemists are turning to artificial intelligence: AI can explore chemical space faster than humans, and it might be able to find molecules that would elude even expert scientists. But as researchers work to build and refine these AI tools, many questions still remain about how AI can best help search chemical space and when AI will be able to assist the wider chemistry community.

Outer space isn’t the only frontier curious humans are investigating. Chemical space is the conceptual territory inhabited by all possible compounds. It’s where scientists have found every known medicine and material, and it’s where we’ll find the next treatment for cancer and the next light-absorbing substance for solar cells.

But searching chemical space is far from trivial. For one thing, it might as well be infinite. An upper estimate says it contains 10¹⁸⁰ compounds, more than twice the magnitude of the number of atoms in the universe. To put that figure in context, the CAS database—one of the world’s largest—currently contains about 10⁸ known organic and inorganic substances, and scientists have synthesized only a fraction of those in the lab. (CAS is a division of the American Chemical Society, which publishes C&EN.) So we’ve barely seen past our own front doorstep into chemical space.

“Our goal was to integrate interactive functionalities directly into the fibers of textiles instead of just attaching electronic components to them,” says Jürgen Steimle, computer science professor at Saarland University. In his research group on human-computer interaction at Saarland Informatics Campus, he and his colleagues are investigating how computers and their operation can be integrated as seamlessly as possible into the physical world. This includes the use of electro-interactive materials.

Previous approaches to the production of these textiles are complicated and influence the haptics of the material. The new method makes it possible to convert textiles and garments into e-textiles, without affecting their original properties—they remain thin, stretchable and supple. This creates new options for quick and versatile experimentation with new forms of e-textiles and their integration into IT devices.

“Especially for devices worn on the body, it is important that they restrict movement as little as possible and at the same time can process high-resolution input signals”, explains Paul Strohmeier, one of the initiators of the project and a scientist in Steimle’s research group. To achieve this, the Saarbrücken researchers are using the in-situ polymerization process. Here, the electrical properties are “dyed” into the fabric: a textile is subjected to a chemical reaction in a water bath, known as polymerization, which makes it electrically conductive and sensitive to pressure and stretching, giving it so-called piezoresistive properties. By “dyeing” only certain areas of a textile or polymerizing individual threads, the computer scientists can produce customized e-textiles.

Could make awesome computers.

Materials scientists who work with nano-sized components have developed ways of working with their vanishingly small materials. But what if you could get your components to assemble themselves into different structures without actually handling them at all?

Verner Håkonsen works with cubes so tiny that nearly 5 billion of them could fit on a pinhead.

Continue reading “5 Billion of These Super-Strong Magnetic Supercrystals Can Fit on a Pinhead” »

Over the past decade or so, the performance of batteries has skyrocketed and their cost has plummeted. Given that many experts see the electrification of everything as key to decarbonizing our energy systems, this is good news. But for researchers like Chueh, the pace of battery innovation isn’t happening fast enough. The reason is simple: batteries are extremely complex. To build a better battery means ruthlessly optimizing at every step in the production process. It’s all about using less expensive raw materials, better chemistry, more efficient manufacturing techniques. But there are a lot of parameters that can be optimized. And often an improvement in one area—say, energy density—will come at a cost of making gains in another area, like charge rate.

Improving batteries has always been hampered by slow experimentation and discovery processes. Machine learning is speeding it up by orders of magnitude.

Caltech’s OrbNet deep learning tool outperforms state-of-the-art solutions.

Artificial intelligence (AI) machine learning is being applied to help accelerate the complex science of quantum mechanics—the branch of physics that studies matter and light on the subatomic scale. Recently a team of scientists at the California Institute of Technology (Caltech) published a breakthrough study in The Journal of Chemical Physics that unveils a new machine learning tool called OrbNet that can perform quantum chemistry computations 1,000 times faster than existing state-of-the-art solutions.

“We demonstrate the performance of the new method for the prediction of molecular properties, including the total and relative conformer energies for molecules in range of datasets of organic and drug-like molecules,” wrote the researchers.

Continue reading “AI Breakthrough Speeds Up Quantum Chemistry” »

The ingredients for reactions ancestral to metabolism could have formed very easily in the primordial soup, new work suggests.

A team of researchers affiliated with several institutions in the Republic of Korea has found that it is possible to replace chemical functional groups with a gold electrode to control the reactivity of a molecule. In their paper published in the journal Science, the group describes attaching target molecules to a gold electrode to change the properties of immobilized molecules and how their technique performed when used to rate changes in the hydrolysis of certain esters.

In chemistry, functional groups are assortments of atoms that together work to attach carbon skeletons in organic molecules. All organic molecules have their own unique functional groups, which play an important role in the formation of molecules. Functional groups can also donate or take away electrons when one molecule comes into contact with another, which is how many chemical reactions occur.

Chemists have found that they can tinker with functional groups to speed up or slow down reactions to suit their needs, and because of that, functional groups play an important role in chemical synthesis. Unfortunately, developing reactions to produce desired products using functional groups has proven to be slow and difficult work. In this new effort, the researchers have found a way to replace the use of functional groups with a gold electrode to make the work easier. They simply attached molecules to a gold electrode and turned on the electricity. The technique allowed for more control over reactions by varying the amount of electricity supplied to the electrode. In such a capacity, the electrode was able to work as a “universal functional group” to inhibit or propel reactions when the researchers manipulated the amount of electricity applied to the electrode.

Physicists have created a broadband detector of terahertz radiation based on graphene. The device has potential for applications in communication and next-generation information transmission systems, security, and medical equipment. The study came out in ACS Nano Letters.

The new detector relies on the interference of plasma waves. Interference as such underlies many technological applications and everyday phenomena. It determines the sound of musical instruments and causes the rainbow colors in soap bubbles, along with many other effects. The interference of electromagnetic waves is harnessed by various spectral devices used to determine the chemical composition, physical and other properties of objects — including very remote ones, such as stars and galaxies.

Plasma waves in metals and semiconductors have recently attracted much attention from researchers and engineers. Like the more familiar acoustic waves, the ones that occur in plasmas are essentially density waves, too, but they involve charge carriers: electrons and holes. Their local density variation gives rise to an electric field, which nudges other charge carriers as it propagates through the material. This is similar to how the pressure gradient of a sound wave impels the gas or liquid particles in an ever expanding region. However, plasma waves die down rapidly in conventional conductors.

Virtual reality software which allows researchers to ‘walk’ inside and analyse individual cells could be used to understand fundamental problems in biology and develop new treatments for disease.

The software, called vLUME, was created by scientists at the University of Cambridge and 3D image analysis software company Lume VR Ltd. It allows super-resolution microscopy data to be visualised and analysed in virtual reality, and can be used to study everything from individual proteins to entire cells. Details are published in the journal Nature Methods.

Super-resolution microscopy, which was awarded the Nobel Prize for Chemistry in 2014, makes it possible to obtain images at the nanoscale by using clever tricks of physics to get around the limits imposed by light diffraction. This has allowed researchers to observe molecular processes as they happen. However, a problem has been the lack of ways to visualise and analyse this data in three dimensions.