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
Beneficial genetic changes observed in regular blood donors
Researchers at the Francis Crick Institute have identified genetic changes in blood stem cells from frequent blood donors that support the production of new, non-cancerous cells. Understanding the differences in the mutations that accumulate [...]
Shocking Amounts of Microplastics in the Brain – It Could Be Increasing Our Risk of Dementia
The brain has higher concentrations of plastic particles compared to other organs, with increased levels found in dementia patients. In a comprehensive commentary published in Brain Medicine, researchers highlight alarming new evidence of microplastic accumulation [...]
Baffling Scientists for Centuries: New Study Unravels Mystery of Static Electricity
ISTA physicists demonstrate that contact electrification depends on the contact history of materials. For centuries, static electricity has intrigued and perplexed scientists. Now, researchers from the Waitukaitis group at the Institute of Science and [...]
Tumor “Stickiness” – Scientists Develop Potential New Way To Predict Cancer’s Spread
UC San Diego researchers have developed a device that predicts breast cancer aggressiveness by measuring tumor cell adhesion. Weakly adherent cells indicate a higher risk of metastasis, especially in early-stage DCIS. This innovation could [...]
Scientists Just Watched Atoms Move for the First Time Using AI
Scientists have developed a groundbreaking AI-driven technique that reveals the hidden movements of nanoparticles, essential in materials science, pharmaceuticals, and electronics. By integrating artificial intelligence with electron microscopy, researchers can now visualize atomic-level changes that were [...]
Scientists Sound Alarm: “Safe” Antibiotic Has Led to an Almost Untreatable Superbug
A recent study reveals that an antibiotic used for liver disease patients may increase their risk of contracting a dangerous superbug. An international team of researchers has discovered that rifaximin, a commonly prescribed antibiotic [...]
Scientists Discover Natural Compound That Stops Cancer Progression
A discovery led by OHSU was made possible by years of study conducted by University of Portland undergraduates. Scientists have discovered a natural compound that can halt a key process involved in the progression [...]
Scientists Just Discovered an RNA That Repairs DNA Damage – And It’s a Game-Changer
Our DNA is constantly under threat — from cell division errors to external factors like sunlight and smoking. Fortunately, cells have intricate repair mechanisms to counteract this damage. Scientists have uncovered a surprising role played by [...]
What Scientists Just Discovered About COVID-19’s Hidden Death Toll
COVID-19 didn’t just claim lives directly—it reshaped mortality patterns worldwide. A major international study found that life expectancy plummeted across most of the 24 analyzed countries, with additional deaths from cardiovascular disease, substance abuse, and mental [...]
Self-Propelled Nanoparticles Improve Immunotherapy for Non-Invasive Bladder Cancer
A study led by Pohang University of Science and Technology (POSTECH) and the Institute for Bioengineering of Catalonia (IBEC) in South Korea details the creation of urea-powered nanomotors that enhance immunotherapy for bladder cancer. The nanomotors [...]
Scientists Develop New System That Produces Drinking Water From Thin Air
UT Austin researchers have developed a biodegradable, biomass-based hydrogel that efficiently extracts drinkable water from the air, offering a scalable, sustainable solution for water access in off-grid communities, emergency relief, and agriculture. Discarded food [...]
AI Unveils Hidden Nanoparticles – A Breakthrough in Early Disease Detection
Deep Nanometry (DNM) is an innovative technique combining high-speed optical detection with AI-driven noise reduction, allowing researchers to find rare nanoparticles like extracellular vesicles (EVs). Since EVs play a role in disease detection, DNM [...]
Inhalable nanoparticles could help treat chronic lung disease
Nanoparticles designed to release antibiotics deep inside the lungs reduced inflammation and improved lung function in mice with symptoms of chronic obstructive pulmonary disease By Grace Wade Delivering medication to the lungs with inhalable nanoparticles [...]
New MRI Study Uncovers Hidden Lung Abnormalities in Children With Long COVID
Long COVID is more than just lingering symptoms—it may have a hidden biological basis that standard medical tests fail to detect. A groundbreaking study using advanced MRI technology has uncovered significant lung abnormalities in [...]
AI Struggles with Abstract Thought: Study Reveals GPT-4’s Limits
While GPT-4 performs well in structured reasoning tasks, a new study shows that its ability to adapt to variations is weak—suggesting AI still lacks true abstract understanding and flexibility in decision-making. Artificial Intelligence (AI), [...]
Turning Off Nerve Signals: Scientists Develop Promising New Pancreatic Cancer Treatment
Pancreatic cancer reprograms nerve cells to fuel its growth, but blocking these connections can shrink tumors and boost treatment effectiveness. Pancreatic cancer is closely linked to the nervous system, according to researchers from the [...]
