Guided by artificial intelligence and powered by a robotic platform, a system developed by MIT researchers moves a step closer to automating the production of small molecules that could be used in medicine, solar energy, and polymer chemistry.
The system, described in the August 8 issue of Science, could free up bench chemists from a variety of routine and time-consuming tasks, and may suggest possibilities for how to make new molecular compounds, according to the study co-leaders Klavs F. Jensen, the Warren K. Lewis Professor of Chemical Engineering, and Timothy F. Jamison, the Robert R. Taylor Professor of Chemistry and associate provost at MIT.
The technology “has the promise to help people cut out all the tedious parts of molecule building,” including looking up potential reaction pathways and building the components of a molecular assembly line each time a new molecule is produced, says Jensen.
“And as a chemist, it may give you inspirations for new reactions that you hadn’t thought about before,” he adds.
Other MIT authors on the Science paper include Connor W. Coley, Dale A. Thomas III, Justin A. M. Lummiss, Jonathan N. Jaworski, Christopher P. Breen, Victor Schultz, Travis Hart, Joshua S. Fishman, Luke Rogers, Hanyu Gao, Robert W. Hicklin, Pieter P. Plehiers, Joshua Byington, John S. Piotti, William H. Green, and A. John Hart.
From inspiration to recipe to finished product
The new system combines three main steps. First, software guided by artificial intelligence suggests a route for synthesizing a molecule, then expert chemists review this route and refine it into a chemical “recipe,” and finally the recipe is sent to a robotic platform that automatically assembles the hardware and performs the reactions that build the molecule.
Coley and his colleagues have been working for more than three years to develop the open-source software suite that suggests and prioritizes possible synthesis routes. At the heart of the software are several neural network models, which the researchers trained on millions of previously published chemical reactions drawn from the Reaxys and U.S. Patent and Trademark Office databases. The software uses these data to identify the reaction transformations and conditions that it believes will be suitable for building a new compound.
“It helps makes high-level decisions about what kinds of intermediates and starting materials to use, and then slightly more detailed analyses about what conditions you might want to use and if those reactions are likely to be successful,” says Coley.
“One of the primary motivations behind the design of the software is that it doesn’t just give you suggestions for molecules we know about or reactions we know about,” he notes. “It can generalize to new molecules that have never been made.”
Image Credit: Connor Coley, Felice Frankel
News This Week
Fighting drug-resistant superbugs with bacteria-shredding nanoparticles
Researchers have used liquid metals to develop new bacteria-destroying technology that could be the answer to the deadly problem of antibiotic resistance. The technology uses nano-sized particles of magnetic liquid metal to shred bacteria [...]
Team Builds the First Living Robots
A book is made of wood. But it is not a tree. The dead cells have been repurposed to serve another need. Now a team of scientists has repurposed living cells—scraped from [...]
A new method to study lithium dendrites could lead to better, safer batteries
Lithium ion batteries often grow needle-like structures between electrodes that can short out the batteries and sometimes cause fires. Now, an international team of researchers has found a way to grow and observe these [...]
New kind of bandage helps stop bleeding without adhering to the wound
Researchers from ETH Zurich and the National University of Singapore have developed a new kind of bandage that helps blood to clot and doesn’t stick to the wound (Nature Communications, "Superhydrophobic hemostatic nanofiber [...]
Illuminating the world of nanoparticles
Scientists at the Okinawa Institute of Science and Technology Graduate University (OIST) have developed a light-based device that can act as a biosensor, detecting biological substances in materials; for example, harmful pathogens in food [...]
Soundwaves carry information between quantum systems
Some quantum computers and networks store their information in an electron’s spin, which can be up or down – like the zeros or ones in a conventional computer. They can also be a combination [...]
New Particle Accelerator Fits on a Silicon Chip
The device uses lasers to accelerate electrons along an etched channel. In a full-scale particle accelerator, electrons fly along a kilometers-long path as microwaves bombard them, boosting the particles to near light speed. Such a [...]
Scientists create tiny lasers from nanoparticles and plastic beads
Researchers found a way to create lasers smaller than red blood cells. These microlasers convert infrared light into light at higher frequencies. Made from nanoparticles, these are among the smallest, continuously emitting lasers of [...]
A.I WARNING: The terrifying future of advanced A.I warfare exposed by expert
AS artificial intelligence technology continues to develop, like any new tech, questions begin to arise on its capabilities in warfare. Technology could ultimately be catastrophic for mankind. During an interview with Express.co.uk, he argued [...]
New nano-barrier for composites could strengthen spacecraft payloads
The University of Surrey has developed a robust multi-layer nano-barrier for ultra-lightweight and stable carbon fibre reinforced polymers (CFRPs) that could be used to build high precision instrument structures for future space missions. CFRP [...]
Jumbo Phage Deploys Cloaking Device against CRISPR Defenses
Scientists at the University of Otago in New Zealand say they have discovered how viruses that specifically kill bacteria can outwit bacteria by hiding from their defenses. These findings are important for the development [...]
Self-driving microrobots
Most synthetic materials, including those in battery electrodes, polymer membranes, and catalysts, degrade over time because they don't have internal repair mechanisms. If you could distribute autonomous microrobots within these materials, then you could [...]
New laser technique images quantum world in a trillionth of a second
For the first time, researchers have been able to record, frame-by-frame, how an electron interacts with certain atomic vibrations in a solid. The technique captures a process that commonly causes electrical resistance in materials [...]
Paradoxical replacement tissue for medicine
A material that thickens when you pull on it seems to contradict the laws of physics. However, the so-called auxetic effect, which also occurs in nature, is interesting for a number of applications. [...]
What if aging weren’t inevitable, but a curable disease?
Each Cyclops had a single eye because, legend has it, the mythical giants traded the other one with the god Hades in return for the ability to see into the future. But Hades tricked [...]
Chemistry in the turbulent interstellar medium
Over 200 molecules have been discovered in space, some (like Buckminsterfullerene) very complex with carbon atoms. Besides being intrinsically interesting, these molecules radiate away heat, helping giant clouds of interstellar material cool and contract [...]
