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BTI, Cornell Develop AI Tool to Map Hidden Universe of Small Molecules

Ithaca, NYResearchers at the Boyce Thompson Institute and Cornell University have developed AIMe (AI Molecule Explorer), a neuro-symbolic AI tool that predicts, organizes, and searches mass spectra for more than 100 million known small organic molecules—creating a searchable map of chemical space roughly a thousand times larger than existing experimental libraries. Applying AIMe to gut microbiome data, the team identified a previously unknown, ring-shaped polyamine compound also found in human fecal samples, and used the tool to annotate millions of unidentified spectra in a major public mass spectrometry database.

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Researchers at the Boyce Thompson Institute and Cornell University have developed AIMe (AI Molecule Explorer), a neuro-symbolic AI tool that predicts, organizes, and searches mass spectra for more than 100 million known small organic molecules—creating a searchable map of chemical space roughly a thousand times larger than existing experimental libraries. Applying AIMe to gut microbiome data, the team identified a previously unknown, ring-shaped polyamine compound also found in human fecal samples, and used the tool to annotate millions of unidentified spectra in a major public mass spectrometry database.

Ithaca, NY

Researchers at the Boyce Thompson Institute (BTI) and Cornell University unveiled AIMe (AI Molecule Explorer), a neuro-symbolic artificial intelligence tool that predicts and maps the mass spectra of more than 100 million known small organic molecules. The tool tackles a long-standing bottleneck in biomedical science—more than 80% of small molecules detected in a typical biological sample cannot be matched to a known structure—a gap that has stalled discoveries linking the gut microbiome, immunity, and metabolism.

 

Screenshot of AIMe results BTI, Cornell Develop AI Tool to Map Hidden Universe of Small Molecules

 

The work is a collaboration between Frank Schroeder, Professor at BTI and in Cornell’s Department of Chemistry and Chemical Biology, and Carla Gomes, Professor of Computing and Information Science and director of Cornell’s AI for Science Institute.

A different approach to an old problem

Mass spectrometry is the workhorse for small molecule identification used in a wide range of applications from toxicology to food analysis. When a compound is analyzed, the instrument fragments it and records the masses of the resulting pieces. That pattern of fragments, the tandem mass spectrum (or MS2 spectrum), functions as a molecular fingerprint. To identify an unknown compound, researchers compare its spectrum against a reference library of spectra from known compounds or develop hypotheses as to what the structure of a compound may be based on manual analysis of the fragmentation pattern.

The problem is that experimental reference libraries remain sparse, while expert, one-by-one interpretation is labor-intensive and slow. Collectively, available libraries cover fewer than 1% of known compounds, and resolving the structure of a single unknown can take days to months of iterative analysis and experimental validation. As a result, spectra without close library matches usually remain unannotated.

AIMe takes a different approach. Rather than waiting for experimental spectra to accumulate in libraries, it predicts spectra computationally—then organizes those predictions into a searchable resource called MS2KOSMOS. AIMe generated more than 800 million predicted spectra covering essentially all known small organic molecules in PubChem, the largest publicly available chemical database. That represents roughly a thousandfold expansion of searchable chemical space relative to existing experimental libraries.

“At the core of AIMe is DeepMS2Reasoner, a model that simulates how molecules fragment inside a mass spectrometer,” explained Gomes. “It builds fragmentation pathways step by step, using symbolic chemical rules to enumerate physically plausible fragmentation steps and a neural network to assign likelihoods to each step. The result is a predicted spectrum and an annotated map of how a molecule came apart—a feature that makes AIMe’s outputs interpretable in chemical terms, not just computationally useful.”

From mouse gut to human biology

To demonstrate what AIMe can do in practice, the researchers applied it to a comparative metabolomics dataset from mice. The experiment compared germ-free mice, animals raised without any gut microbiota, against mice with a normal complement of gut bacteria. Several thousand chemical features differed between the two groups, and most of the abundant ones could not be identified using standard methods.

The team used AIMe to query MS2KOSMOS with spectra from the 111 most abundant unidentified microbiota-dependent compounds. For roughly a third, AIMe retrieved close predicted spectral matches and related structural candidates, providing chemically interpretable leads for follow-up. For the rest, AIMe mapped the unknown spectra to molecular neighborhoods—sets of structurally related compounds whose shared fragmentation patterns could inform hypotheses about what the unknowns might be.

“Two compounds in particular became a case study in what AI-guided structure elucidation can accomplish,” said Schroeder. “Both produced spectra that suggested they were polyamine derivatives, a well-studied class of molecules, but the fragment patterns didn’t match anything previously described. Using AIMe’s output as a guide, our team assembled candidate structures combinatorially, predicted spectra for each candidate, and used the comparison to narrow the field.”

For the first compound, the best candidate was a linear putrescine derivative, which was then easily verified by synthesizing an authentic standard. For the second, the predicted spectra of potential candidates consistently failed to explain two prominent peaks—until the team expanded the search to include cyclized variants.

Synthesis confirmed what the predictions suggested. The second compound turned out to be a structurally unusual macrocyclic polyamine—a ring-shaped variant unlike any previously reported from mouse or human biology. Searches of a large public mass spectrometry database subsequently found the same compound in samples of human origin, detected in 57 of 99 human fecal samples examined.

Polyamines occupy an important position in biology. They sit at the intersection of diet, the gut microbiome, and immune function—and these findings suggest that the catalog of microbiota-dependent polyamines is far less complete than scientists assumed.

Annotation at scale

The researchers also tested AIMe at repository scale, applying it to more than 7 million spectral clusters from the Global Natural Products Social Molecular Networking database, one of the largest publicly available repositories of mass spectrometry data. Prior annotation efforts had annotated roughly 416,000 of those clusters. AIMe returned putative annotations for approximately 2.69 million, using the same similarity threshold applied in that earlier effort.

AIMe is accessible at https://www.cs.cornell.edu/gomes/udiscoverit/kosmos/ and the source code will be made publicly available upon publication of the study. The preprint is available on bioRxiv (DOI: 10.64898/2026.08.05.743095).

About the Boyce Thompson Institute (BTI)

As an independent nonprofit research institute affiliated with Cornell University, our scientists are committed to advancing solutions for global food security, agricultural sustainability, and human health. Through groundbreaking research, transformative education, and rapid translation of discoveries into real-world applications, BTI bridges fundamental plant and molecular science with practical impact. Discovery inspired by plants since 1924. Learn more at BTIscience.org.

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Timothy A. Sawyer Delivers a Gripping Tale of Revenge and Redemption in New Thriller Nick’s Blunder

CRESTVIEW HILLS, KYAuthor Timothy A. Sawyer announces the release of Nick’s Blunder, a fast-paced crime thriller that weaves together a decades-old promise, a ruthless drug cartel, and one man’s relentless quest for justice. This debut novel introduces readers to a world where loyalty is tested, secrets run deep, and one wrong move can cost everything.     The […]

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19 hours ago

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October 16, 2026

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CRESTVIEW HILLS, KY

Author Timothy A. Sawyer announces the release of Nick’s Blunder, a fast-paced crime thriller that weaves together a decades-old promise, a ruthless drug cartel, and one man’s relentless quest for justice. This debut novel introduces readers to a world where loyalty is tested, secrets run deep, and one wrong move can cost everything.

 

timothy a sawyer delivers a gripping tale of revenge and redemption in new thriller nicks blunder Timothy A. Sawyer Delivers a Gripping Tale of Revenge and Redemption in New Thriller Nick's Blunder

 

The story begins five years ago in Central California, where a drug raid gone wrong at a suspected meth lab ends in a devastating explosion. The blast takes the lives of an innocent woman and her young daughter, leaving behind her grieving husband, Jesse Schild, and police officer Frank Price. Determined to see justice done, Price vows to keep pursuing the man responsible Kirill Nikitin, leader of a sprawling international drug operation until he is brought down.

Today, Frank leads a handpicked task force to dismantle Nikitin’s empire. A brave undercover officer, a lucky break, and an unlikely alliance with Jesse bring him closer to his target. But Nikitin is no faceless kingpin: he’s a ruthless tactician who tolerates no failure and eliminates liabilities. As bodies pile up and loyalties shift, Frank and Jesse face a deadly game of cat and mouse, with their loved ones at risk.

Nick’s Blunder explores more than crime and punishment: officers’ loyalty, ordinary people’s courage in extraordinary circumstances, and the healing power of second chances. Drawing on his IT background and lifelong love of storytelling, Sawyer creates an emotionally resonant, suspenseful narrative.

The novel also pays tribute to the author’s late companion, Wendy, a faithful four-legged friend who showed him what unconditional love is all about, and to his readers and Facebook friends who continue to inspire his work. With its sharp dialogue, intricate plotting, and unforgettable characters, Nick’s Blunder marks the arrival of a compelling new voice in crime fiction.

Nick’s Blunder is available now on Amazon in eBook, Paperback, and Hardcover formats.

About the Author

Timothy A. Sawyer is an independent author based in Crestview Hills, Kentucky. After a career in information technology, he discovered a passion for writing and has since authored three self-help books along with his debut novel, Nick’s Blunder. He holds a Bachelor of Science degree from Southern New Hampshire University and is currently pursuing a master’s degree at Northern Kentucky University. He is a member of the Alpha Sigma Lambda and Delta Mu Delta honor societies and can often be found over a chessboard when he isn’t writing.

Author Name: Timothy A. Sawyer 
Book Title: Nick’s Blunder  
Published By: Global Author Publishing

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EASE Automations Completes Multi-Year TDM Modernization Initiative Across 300+ Collocations

CHICAGO, IL, October 14, 2026EASE Automations supported a multi-year telecommunications modernization initiative targeting approximately $60 million in annual recurring leased transport cost reductions.

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October 16, 2026

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EASE Automations supported a multi-year telecommunications modernization initiative targeting approximately $60 million in annual recurring leased transport cost reductions.

CHICAGO, IL, October 14, 2026

EASE Automations, a strategic telecommunications workforce, network transformation, and managed-services partner, announced the completion of its multi-year engagement supporting a Time Division Multiplexing (TDM) Emulation initiative for a leading wholesale voice and Communications Platform as a Service (CPaaS) provider.

image 8 1 EASE Automations Completes Multi-Year TDM Modernization Initiative Across 300+ Collocations

The initiative began in 2023 and gained significant momentum in 2024 as EASE Automations expanded its role and team. From 2023 through 2025, the company deployed a specialized team that grew to approximately 35–40 telecommunications professionals, supporting network provisioning, circuit design, implementation, carrier coordination, validation, and legacy transport retirement.

The initiative was designed to eliminate approximately $5 million per month in leased TDM transport expenses, representing a targeted reduction of approximately $60 million in annual recurring costs. According to EASE Automations, these figures reflect the program’s cost-reduction objectives rather than independently verified realized savings.

Across more than 300 collocation environments, EASE-supported professionals designed and provisioned the IP and TDM connectivity required to bring interconnections closer to the carrier edge, backhaul traffic over IP, and support the retirement of leased TDM transport.

“Modernizing a carrier network is not simply about installing new technology,” said Stan Scott, Managing Director of EASE Automations. “The real work is making every interconnection, carrier order, provisioning dependency, activation, and cutover line up without disrupting the business. EASE Automations built and sustained a team that could operate in that complexity at scale.”

Throughout the engagement, EASE professionals collaborated with carrier organizations, internal engineering teams, vendors, and network operations personnel to move locations from design through activation. The team provided specialized expertise in carrier-scale network provisioning, circuit design and order management, TDM-to-IP enablement, implementation coordination, network validation, and legacy transport retirement.

A key component of the initiative was maintaining operational continuity throughout the transformation process. As EASE Automations’ responsibilities expanded, its professionals developed institutional knowledge of the client’s network infrastructure, provisioning processes, carrier relationships, and operational dependencies. Retaining this expertise helped sustain project execution as the modernization effort progressed.

The completed engagement highlights EASE Automations’ role in supporting large-scale telecommunications modernization through specialized workforce deployment and operational coordination. By assembling and sustaining dedicated telecommunications teams, the company supported complex network transformation activities while helping maintain the technical knowledge, coordination, and operational continuity necessary for implementation.

About EASE Automations

EASE Automations is a Chicago-based telecommunications workforce, network transformation, and managed-services partner specializing in complex network modernization projects. The company combines carrier-domain expertise with dedicated technical teams to help telecommunications organizations modernize infrastructure while maintaining operational continuity. Its capabilities include network provisioning, circuit design, implementation coordination, carrier management, TDM-to-IP enablement, network validation, and legacy transport retirement.

For more information, visit https://easeautomations.com/.

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COLLAPSE OF THE SECRET DOMINION SETS A $200 BILLION HEIR AGAINST A GLOBAL NETWORK OF WEALTH ABUSERS

NEW YORK, NYCraig Hickman’s thriller pairs international espionage with a rebellion against financial exploitation, corruption and concealed power.

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October 16, 2026

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Craig Hickman’s thriller pairs international espionage with a rebellion against financial exploitation, corruption and concealed power.

NEW YORK, NY

An heir to a $200 billion empire becomes an adversary of elites bent on controlling humanity in Craig Hickman’s Collapse of the Secret Dominion. Centered on Wilson Fielder and his wife, Emily, the thriller brings a family under attack into a global struggle against the Divitiae, also known as the Wealth Abusers. Its central conflict connects extraordinary private wealth with the danger of unchecked public influence.

3 9 COLLAPSE OF THE SECRET DOMINION SETS A $200 BILLION HEIR AGAINST A GLOBAL NETWORK OF WEALTH ABUSERS

Missile strikes shatter Wilson and Emily’s life on a Greek isle. The attack compounds an already grave family crisis: Wilson’s father lies in a coma after an assassination attempt, and Emily has narrowly escaped abduction. Facing a conspiracy whose ambitions extend far beyond their own lives, the couple gathers revolutionaries from around the world into a resistance group, the Mundi Liberatores. Their mission takes them into bastions of European wealth, the hidden dimensions of Sino-Russian-Indian ambitions, and the complex relationships of the United States and its neighboring countries. Infiltration and investigation bring global espionage together with financial manipulation. As the group uncovers the consequences of abused wealth, power and influence, its campaign becomes a race to stop the Divitiae before society reaches a point of irreversible decay.

Wilson’s inheritance gives the confrontation a distinctive tension. The figure challenging the Wealth Abusers is himself the heir to an immense fortune, rather than someone remote from the world of concentrated wealth. That juxtaposition places privilege and resistance within the same central character. The premise sets the scale of his family’s resources beside a wider question about how wealth becomes an instrument of domination.

For readers drawn to conspiracy thrillers, the book offers an opposition that operates through both hidden networks and financial leverage. Its international scope extends the threat beyond a single government or location, while the attacks on Wilson’s family give that broad conflict a personal point of entry. The combination makes money and influence central to the danger, alongside the violence directed at those caught in the conspiracy.

The novel’s framing also gives its rebellion an explicitly ethical focus: rejecting oppressive control, resisting predatory exploitation and exposing calculated deceit. These concerns distinguish the struggle from a pursuit of one enemy alone. The Divitiae embodies abuses that reach across borders, and the Mundi Liberatores represents an effort to confront those abuses through an equally international alliance. Beyond survival and exposure, the resistance seeks the restoration of justice, equity and trust. Those aims establish what is at stake in the book’s vision of a world damaged by avarice and corruption.

Collapse of the Secret Dominion ties its thriller premise to the unresolved question of whether organized resistance can loosen entrenched power’s grip before the damage becomes irreversible.

Craig Hickman spent forty-five years inside the rooms where power operates, advising CEOs and Senior Executives of the world’s most powerful institutions as a New York Times bestselling author, Harvard MBA, and former CEO. He wrote twenty books trying to capture what he witnessed: Empowerment vs. Control; Reciprocity vs. Exploitation; Integrity vs. Deceit, revealing the full spectrum of leadership at the highest levels.

Eventually he realized that nonfiction couldn’t tell the whole truth. Fiction could, and, in his view, only fiction could do it without restraint. His shift from business books to political thrillers led to The Insiders Universe, which channels decades of insider experience into fiction. Collapse of the Secret Dominion explores how wealth, influence and concealed power can be used to dominate, and how resistance can form in response.

Available now. Get your copy here:
https://www.amazon.com/dp/1966074387

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