(Press-News.org)
Chemistry, with its intricate processes and vast potential for innovation, has always been a challenge for automation. Traditional computational tools, despite their advanced capabilities, often remain underutilized due to their complexity and the specialized knowledge required to operate them.
Now, researchers with the group of Philippe Schwaller at EPFL, have developed ChemCrow, an AI that integrates 18 expertly designed tools, enabling it to navigate and perform tasks within chemical research with unprecedented efficiency. “You might wonder why a crow?” asks Schwaller. “Because crows are known to use tools well.”
ChemCrow was developed by PhD students Andres Bran and Oliver Schilter (EPFL, NCCR Catalysis) in collaboration with Sam Cox and Professor Andrew White at (FutureHouse and University of Rochester).
ChemCrow is based on a large language model (LLMs), such as GPT-4, enhanced by LangChain for tool integration, to autonomously perform chemical synthesis tasks. The scientists augmented the language model with a suite of specialized software tools already used in chemistry, including WebSearch for internet-based information retrieval, LitSearch for scientific literature extraction, and various molecular and reaction tools for chemical analysis.
By integrating ChemCrow with these tools, the researchers enabled it to autonomously plan and execute chemical syntheses, such as creating an insect repellent and various organocatalysts, and even assist in discovering new chromophores, substances fundamental to dye and pigment industries.
What sets ChemCrow apart is its ability to adapt and apply a structured reasoning process to chemical tasks. “The system is analogous to a human expert with access to a calculator and databases that not only improve the expert’s efficiency, but also make them more factual – in the case of ChemCrow, reducing hallucinations,” explains Andres Camilo Marulanda Bran, the study’s first author.
ChemCrow receives a prompt from the user, plans ahead how to solve the task, selects the relevant tools, and iteratively refines its strategy based on the outcome(s) of each step. This methodical approach ensures that ChemCrow doesn’t only work off theory but is also grounded in practical application for real-world interaction with laboratory environments.
By democratizing access to complex chemical knowledge and processes, ChemCrow lowers the barrier to entry for non-experts while augmenting the toolkit available to veteran chemists. This can accelerate research and development in pharmaceuticals, materials science, and beyond, making the process more efficient and safer.
The group of Philippe Schwaller is part of the new EPFL AI Center, with more than forty other laboratories, leading the way towards trustworthy, accessible and inclusive AI.
Other contributors
University of Rochester
Future House
Reference
Andres M. Bran, Sam Cox, Oliver Schilter, Carlo Baldassari, Andrew D. White, Philippe Schwaller. Augmenting large language models with chemistry tools. Nature Machine Intelligence 08 May 2024. DOI: 10.1038/s42256-024-00832-8
END
An international team led by researchers at the University of Toronto has found a family of natural compounds with potential as new and more effective treatments for parasitic worms. The compounds stall the unique metabolic process that worms use to survive in the human gut.
Parasitic worms transmitted through soil wreak havoc in developing countries in the tropics. Infection by these parasites leads to malaise, weakness, malnutrition and other debilitating symptoms, and can cause developmental defects in children and impair their growth.
“Soil-transmitted parasitic worms infect over one billion people around the world, typically in low-income communities of developing countries ...
Freshwater resources are limited, accounting for only 3.5% of Earth’s water, with just 0.25% accessible on the surface. Nevertheless, freshwater lakes are essential for ecosystem functioning and global carbon cycling due to their high biological productivity and microbial activity. They are critical to human survival, providing drinking water, supporting agriculture, fisheries, and recreation. However, climate change – particularly rising temperatures – threatens these habitats by disrupting microbial communities that are essential for nutrient cycling and water quality maintenance.
Challenging established evolutionary paradigms
“Considering ...
A gene previously linked to intellectual disability has been found to regulate learning and memory in mice.
The gene, called KDM5B has previously been linked to some intellectual disability disorders and autism. In the general population, some variants are also associated with reduced brain function, although not sufficient to cause an overt disability or behavioural symptoms.
Now, researchers at King’s College London, the University of Exeter and the University of California Irvine have found that reduced function of the gene in the brain results in loss of learning ability and memory and a reduction in the brain’s ability to strengthen connections between neurons, ...
COLUMBUS, OHIO – Is the status of “perfect parent” attainable?
Researchers leading a national dialogue about parental burnout from The Ohio State University College of Nursing and the university’s Office of the Chief Wellness Officer say “no,” and a new study finds that pressure to try to be “perfect” leads to unhealthy impacts on both parents and their children.
The survey of more than 700 parents nationwide from June 15 – July 28, 2023 is summarized in the new report, “The Power of Positive Parenting: Evidence to Help Parents and Their Children Thrive.” The data shows that:
Fifty-seven ...
The study was funded by the National Institute for Health and Care Research (NIHR), the research arm of the Department of Health and Social Care (DHSC), and was led by Professor Christina Vogel, Director of the Centre for Food Policy at City, University of London. DHSC commissioned this work to evaluate the Healthy Start scheme in England and understand how the scheme can be improved to reach more eligible families.
The Healthy Start scheme was launched in 2006. It offers financial support and free vitamins for pregnant ...
A new study highlighting the risks encountered by food delivery couriers reveals a majority feel ‘unsafe’ when at work with every woman surveyed having experienced sexual harassment or abuse.
Led by Dr Pedro Mendonca from the Centre for Employment, Work and the Professions (CREWs) at Heriot-Watt University’s Edinburgh Business School, the two-year project gathered feedback from 207 workers, including 33 women, employed in the food delivery industry in cities across Scotland.
It reveals more than 81% felt unsafe in their job yet continued due to financial necessity while 78% believed their ...
URBANA, Ill. – COVID-19 vaccination rates remain low in many African countries, often because providing access to vaccines is difficult in remote areas. A new international research project showed that intervention with mobile vaccination teams in Sierra Leone is an effective way of reaching rural populations to increase vaccination uptake.
Madison Levine, a doctoral student in the Department of Agricultural and Consumer Economics (ACE), part of the College of Agricultural, Consumer and Environmental Sciences (ACES) at the University of Illinois Urbana-Champaign, participated in the project as a field research assistant. She is a co-author ...
A new study from the Kinsey Institute reveals that only 50.5% of women who were targets of sexual harassment during online gaming identified qualifying incidents as such. This figure dropped further to only 42.2% for women who witnessed sexual harassment of other women while gaming.
The study included 182 women from North America who played online video games at least once a week. Researchers examined a variety of sexual harassment behaviors, from unwanted sexual remarks to explicit images to sexual threats. In line with ...
DETROIT — Fu-Shin Yu, Ph.D., professor of ophthalmology, visual and anatomical sciences in the Wayne State University School of Medicine, received an award from the National Eye Institute of the National Institutes of Health for his study aiming to reverse the adverse effects of diabetes on eyesight.
The five-year grant for $2,167,882 will benefit Yu’s research “Role of Programmed Cell Death Pathways in Bacterial Keratitis,” Which will investigate biological processes that ...
Firefighters may have an increased risk of prostate cancer due to on-the-job chemical exposures, according to new research from the University of Arizona Mel and Enid Zuckerman College of Public Health and University of Michigan in collaboration with fire service partners and researchers around the country through the Fire Fighter Cancer Cohort Study.
Prostate cancer is the leading incident cancer among U.S. males. Firefighters are diagnosed with prostate cancer at a rate 1.21 times higher than the general population, possibly because of chemical exposures including smoke and firefighting foam during firefighting.
Some of those chemicals ...