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Could LLMs Revolutionize Drug and Material Design?

These researchers have developed an innovative system that augments an LLM with graph-based AI models, designed specifically to handle molecular structures

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Credits:Image: MIT News; iStock

A new method is changing the way we think about molecule design, bringing us closer to the possibility of using large language models (LLMs) to streamline the creation of new medicines and materials. Imagine asking, in plain language, for a molecule with specific properties, and receiving a comprehensive plan on how to synthesize it. This futuristic vision is now within reach, thanks to a collaboration between researchers from MIT and the MIT-IBM Watson AI Lab.

A New era in molecular discovery

Traditionally, discovering the right molecules for medicines and materials has been a slow and resource-intensive process. It often involves the use of vast computational power and months of painstaking work to explore the nearly infinite pool of potential molecular candidates. However, this new method, blending LLMs with other machine-learning models known as graph-based models, offers a promising solution to speed up this process.

These researchers have developed an innovative system that augments an LLM with graph-based AI models, designed specifically to handle molecular structures. The approach allows users to input natural language queries specifying the desired molecular properties, and in return, the system provides not only a molecular design but also a step-by-step synthesis plan.

LLMs and graph models

LLMs like ChatGPT have revolutionized the way we interact with text, but they face challenges when it comes to molecular design. Molecules are graph structures—composed of atoms and bonds—which makes them fundamentally different from text. LLMs typically process text as a sequence of words, but molecules do not follow a linear structure. This discrepancy has made it difficult for LLMs to understand and predict molecular configurations in the same way they handle sentences.

To bridge this gap, MIT’s researchers created Llamole—a system that uses LLMs to interpret user queries and then switches between different graph-based AI modules to generate molecular structures, explain their rationale, and devise a synthesis strategy. The system combines the power of text, graphs, and synthesis steps into a unified workflow.

As a result, this multimodal approach drastically improves performance. Llamole was able to generate molecules that were far better at meeting user specifications and more likely to have a viable synthesis plan, increasing the success rate from 5 percent to 35 percent.

Llamole’s success lies in its unique ability to seamlessly combine language processing with graph-based molecular modeling. For example, if a user requests a molecule with specific traits—such as one that can penetrate the blood-brain barrier and inhibit HIV—the LLM interprets the plain-language request and switches to a graph module to generate the appropriate molecular structure.

This switch occurs through the use of a new type of trigger token, allowing the LLM to activate specific modules as needed. The process unfolds in stages: the LLM first predicts the molecular structure, then uses a graph neural network to encode the structure, and finally, a retrosynthetic module predicts the necessary steps to synthesize the molecule. The seamless flow between these stages ensures that the LLM maintains an understanding of what each module does, further enhancing its predictive accuracy.

“The beauty of this is that everything the LLM generates before activating a particular module gets fed into that module itself. The module is learning to operate in a way that is consistent with what came before,” says Michael Sun, an MIT graduate student and co-author of the study.

Simplicity meets precision

One of the most striking aspects of this new method is its ability to generate simpler, more cost-effective molecular structures. In tests, Llamole outperformed other LLM-based methods and achieved a notable 35 percent success rate in retrosynthetic planning, up from a mere 5 percent with traditional approaches. “On their own, LLMs struggle to figure out how to synthesize molecules because it requires a lot of multistep planning. Our method can generate better molecular structures that are also easier to synthesize,” says Gang Liu, the study’s lead author.

By designing molecules with simpler structures and more accessible building blocks, Llamole could significantly reduce the time and cost involved in developing new compounds.

The road ahead

Though Llamole’s current capabilities are impressive, there is still work to be done. The researchers built two custom datasets to train Llamole, but these datasets focus on only 10 molecular properties. Moving forward, they hope to expand Llamole’s capabilities to design molecules based on a broader range of properties and improve the system’s retrosynthetic planning success rate.

In the long run, the team envisions Llamole serving as a foundation for broader applications beyond molecular design. “Llamole demonstrates the feasibility of using large language models as an interface to complex data beyond textual description, and we anticipate them to be a foundation that interacts with other AI algorithms to solve any graph problems,” says Jie Chen, a senior researcher at MIT-IBM Watson AI Lab.

With further refinements, Llamole could revolutionize fields from pharmaceuticals to material science, offering a glimpse into the future of AI-driven innovation in molecular discovery.

EP Staff is the editorial team at EdPublica, an independent media organisation focused on science, education, environment and public policy. The team produces evidence-based news, features, explainers and analysis on issues that shape society and everyday life.

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Dementia Risk Extends to Middle Age in Rural India, New Study Finds

A new study in rural Andhra Pradesh identifies probable dementia among adults aged 45–59, highlighting the importance of early attention to cognitive health and associated risk factors.

Jishnu P

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An elderly woman photographed indoors, representing the broader challenges associated with cognitive health and ageing. Image credit:Pexels

Dementia, commonly associated with older age, may affect people much earlier than generally recognised. A new study conducted in rural Andhra Pradesh has identified probable dementia among adults aged 45–59, drawing attention to the need to address cognitive health before individuals reach old age.

Published on October 19, 2026, in the Journal of Global Health, the study found that 3.4% of participants aged 45–59 screened positive for probable dementia. Among participants aged 60 and above, the proportion increased to 7.4%.

Titled Prevalence and determinants of probable dementia in rural India: a cross-sectional study in the APCAPS cohort, the research examined 2,163 adults aged 45 and above from 29 villages near Hyderabad. The researchers analysed data collected between 2021 and 2023 through the Andhra Pradesh Children and Parents Study (APCAPS) cohort.

The research team included investigators affiliated with the ICMR-National Institute of Nutrition, the Public Health Foundation of India, the London School of Hygiene and Tropical Medicine and Chiang Mai University.

Education, Occupation and Stroke Emerge as Key Factors

The researchers used the Brief Community Screening Instrument for Dementia (BCSI-D) to identify probable dementia. They also examined its association with educational attainment, occupation, household assets and cardiometabolic conditions, including diabetes, hypertension, cardiovascular disease and stroke.

One of the strongest associations emerged between stroke and probable dementia. Participants with a history of stroke had 3.77 times higher odds of screening positive for probable dementia than those without such a history.

Education also emerged as an important factor. Literate participants had approximately half the odds of probable dementia compared with illiterate participants. The adjusted odds ratio was 0.54, indicating a significant association between literacy and cognitive health.

Occupation showed another notable association. Participants who were unemployed or retired had 2.23 times higher odds of probable dementia than those engaged in agriculture or animal rearing.

However, the researchers cautioned that the study’s cross-sectional design does not establish that unemployment or retirement causes dementia. Cognitive difficulties may also contribute to individuals leaving employment.

Interestingly, the study did not find statistically significant associations between hypertension or diabetes and probable dementia. The researchers noted that the relatively small number of probable dementia cases and other factors could have influenced these findings. The absence of a significant association does not establish that these conditions have no effect on cognitive health.

Rural Communities Face a Growing Cognitive Health Challenge

The findings add to existing evidence on dementia prevalence in India. A nationwide study published in Alzheimer’s & Dementia in 2023, using data from the Longitudinal Ageing Study in India (LASI), estimated that 7.4% of Indians aged 60 and above were living with dementia, representing approximately 8.8 million people.

The national study also reported a higher prevalence in rural areas (8.4%) than in urban areas (5.3%), highlighting geographical differences in the burden of dementia.

The latest research extends this discussion by examining adults below 60, an age group that has received comparatively less attention in dementia research. Based on its findings, the researchers estimated that the 3.4% screening-positive rate among adults aged 45–59 could translate to approximately 8.1 million people nationally requiring further diagnostic evaluation. However, this is an illustrative projection based on a rural southern Indian cohort and should not be interpreted as a national prevalence estimate.

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middle age

Representative image.Image credit:Pexels

The researchers also acknowledged limitations in identifying dementia through screening instruments. A positive screening result does not constitute a clinical diagnosis. Differences in literacy and familiarity with formal cognitive assessments could influence screening performance, particularly in populations where educational opportunities are limited.

They called for longitudinal studies and clinical diagnostic confirmation to establish the prevalence and progression of dementia among middle-aged adults.

The findings highlight the importance of integrating cognitive health into broader public-health planning, particularly through greater attention to vascular risk factors and the needs of stroke survivors. As India’s population ages, the study suggests that dementia prevention and early identification may need to begin well before individuals enter older adulthood.

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FSSAI Moves to Restrict Added Sugars in Infant Foods, Citing Need for Stronger Nutritional Safeguards

FSSAI has proposed restricting the addition of sucrose and fructose to infant foods for babies up to six months. The draft amendment aims to strengthen nutritional safeguards.

Vaishnavi V S

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Mother feeding a newborn baby with a spoon, illustrating concerns around infant nutrition and feeding practices.
FSSAI has proposed prohibiting the addition of sucrose and fructose to food products intended for infants up to six months of age. Representational image. Image credit: Pragyan Bezbaruah/ Pexels

The first months of life leave little room for nutritional guesswork. An infant’s food must supply the energy and nutrients needed for growth, making the composition of commercial infant nutrition products a matter of public health. Whether manufacturers need to add particular sugars to these products is therefore an important regulatory question.

Research published in recent years has begun examining how added sugars enter infants’ diets, including through formula milk, and whether early exposure is associated with subsequent eating patterns and weight gain. Although the evidence does not establish that added sucrose or fructose in infant formula directly causes obesity, it has raised questions about the nutritional value of adding sugars when alternative carbohydrate sources are available.

Against this backdrop, the Food Safety and Standards Authority of India (FSSAI) has proposed prohibiting the addition of sucrose and fructose to food products intended for infants up to six months of age. The draft amendment, published in the Gazette of India on 16 October 2026, would tighten the existing rules governing the composition of these products.

Early Exposure to Added Sugars

An Indian study published in the Indian Journal of Community Medicine in 2021 examined the sugar and salt content of 114 commercially available infant formulas and baby foods. The researchers found that around 28% of the products had a high-sugar profile, while approximately 51% listed sugar or related ingredients among their first four ingredients.

The study covered products intended for children aged up to 24 months, including infant formulas and complementary foods. Its findings offer evidence that sugar content warrants scrutiny in India’s infant and young-child food market. However, the assessment relied on product labels and did not establish whether the products caused adverse health outcomes. It also did not demonstrate that infant formulas intended specifically for babies under six months routinely contained added sucrose or fructose.

Research elsewhere has examined possible links between added sugars in infant formula and early growth. A 2025 study published in The Journal of Nutrition followed 234 infants from predominantly low-income households in the United States. Researchers assessed dietary intake at six, nine and 12 months and found an association between higher added-sugar intake from formula and higher weight-for-length scores.

For every additional 10 grams of added sugar consumed daily through formula, weight-for-length scores increased by an average of 0.060. The study was observational, so it cannot establish that sugar caused the difference. Its findings also cannot be directly generalised to Indian infants.

A separate study published in Frontiers in Nutrition in 2023 examined dietary data from 95 infants and toddlers aged nine to under 16 months. It found an association between added sugars consumed through infant formula and sugar-sweetened beverage consumption later in infancy. The researchers did not establish a significant association between formula-derived added sugars and added-sugar intake from table foods. The small sample and cross-sectional design limit the conclusions that can be drawn.

These studies examine different aspects of early sugar exposure: the composition of products available in India, associations with infant weight and possible links with later dietary patterns. None establishes that the proposed restriction will prevent childhood obesity. They do, however, provide grounds for examining whether particular sugars need to be added to products intended for very young infants.

Infant’s Food: Why the First Six Months Matter

The World Health Organization (WHO) and UNICEF recommend exclusive breastfeeding during the first six months of life, followed by the introduction of appropriate complementary foods at around six months while breastfeeding continues.

Infant's food: Infant drinking milk from a feeding bottle held by an adult.
FSSAI has proposed restricting the addition of sucrose and fructose to food products intended for infants up to six months, as part of efforts to strengthen infant nutrition standards in India. Representational image. Image credit: hartono subagio/ Pexels

For infants who require an alternative to breast milk, appropriately formulated infant formula can provide essential nutrition. Its carbohydrate composition must meet nutritional requirements for growth and development. The question for regulators is whether adding particular sugars serves a necessary nutritional purpose in products designed for this age group.

WHO’s 2023 guideline on complementary feeding recommends that children aged six to 23 months should not consume foods high in sugar, salt and trans fats. Its evidence review identified associations between sugar-sweetened beverage consumption during infancy and later obesity in some studies, although the certainty of the evidence was low. The recommendation concerns the broader diet of children aged six months and older; it does not specifically establish the effects of sucrose or fructose in infant formula.

The distinction between naturally occurring sugars and added sugars is equally important. Milk naturally contains lactose, which provides energy. Sucrose and fructose may instead be introduced as ingredients during product formulation. Their use needs to be assessed against the nutritional requirements of the intended age group.

What the FSSAI Amendment Proposes

Under the Food Safety and Standards (Foods for Infant Nutrition) Regulations, 2020, lactose and glucose polymers are the preferred carbohydrate sources in infant nutrition products. The existing rules permit sucrose and/or fructose when required as a carbohydrate source, subject to prescribed limits.

The draft Food Safety and Standards (Foods for Infant Nutrition) Amendment Regulations, 2026, proposes prohibiting the addition of sucrose and fructose to products intended for infants up to six months of age. This would remove the existing allowance for these two sugars in products for this age group. FSSAI has invited objections and suggestions from stakeholders within 60 days from the date on which copies of the relevant Gazette notification are made available to the public. The submissions will be considered before the amendment is finalised.

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NMC Directs Medical Colleges to Set Up Patient Safety Committees

The National Medical Commission has directed medical colleges and medical institutions to establish patient safety committees, designate nodal officers and strengthen procedures to prevent avoidable harm.

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NMC: Medical professionals in protective equipment review documents during a patient safety meeting.
Medical professionals review documents during a meeting, highlighting the importance of coordinated safety practices in healthcare institutions. Representational image. Image credit: Dave Gracia/ Pexels

The National Medical Commission (NMC) has directed medical colleges and medical institutions across India to establish Patient Safety Committees or Cells and designate Patient Safety Nodal Officers to strengthen safety practices and reduce preventable harm in healthcare settings.

The Commission asked the heads of medical institutions to share the composition of their committees and the details of the designated nodal officers with the National Patient Safety Secretariat (NPSS) under the Directorate General of Health Services (DGHS).

The directive follows a communication dated May 8, 2026, from the Additional Director General of Health Services in the Union Ministry of Health and Family Welfare. It seeks to strengthen the adoption of patient safety protocols and standard operating procedures across medical institutions.

NMC’s Multidisciplinary Oversight

The proposed committee will be chaired by the director, head of the institution or medical superintendent. Its membership must include representatives from relevant medical specialties and the patient safety domains identified by the NPSS. Institutions are also advised to designate a nodal officer with sufficient seniority and authority to coordinate safety initiatives.

The framework covers 11 patient safety domains, including medication safety, surgical safety, blood transfusion safety, medical device safety, laboratory and diagnostic safety, infection prevention and control, healthcare-associated infections, antimicrobial resistance, patient and family engagement, vaccine and injection safety, and facility safety. It also encompasses operational research in patient safety and safety in AYUSH services.

The scope extends beyond clinical treatment to areas such as biomedical waste management, fire safety, structural safety and environmental safety. Nursing, hospital administration and other relevant professionals can contribute to the committee’s work.

From Protocols to Institutional Accountability

The directive places responsibility for patient safety within an organised institutional framework. Rather than leaving safety measures to individual departments or healthcare professionals, the proposed mechanism brings clinical, diagnostic and administrative functions under coordinated oversight.

The committee’s terms of reference include reviewing patient safety incidents and near misses, analysing their causes, promoting reporting and recommending corrective and preventive measures. Such reviews can help institutions identify weaknesses in procedures and address risks before they result in further harm.

The effectiveness of these committees will depend on how consistently institutions implement safety protocols, review incidents and act on their findings. Establishing a committee is an administrative step; sustained monitoring and corrective action are essential to translating the framework into safer care.

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