Iraklis (Kli) Pappas speaking at a conference

Iraklis (Kli) Pappas

VP, Global Head of AI

Colgate-Palmolive

Current Role

As VP & Global Head of AI at Colgate-Palmolive, I lead AI transformation across the organization. I founded and lead the company's first Global AI organization, focusing on enterprise-scale deployment, governance frameworks, and organizational change management.

Success comes from combining strategic direction with distributed innovation. Provide teams with the right tools, training, and trust — they'll find opportunities you never expected. The AI Journal, 2025

Background

I earned my PhD in Chemistry from Princeton University, where my research sat at the intersection of first-principles theory with the world's most important chemical process — synthetic fertilizer production. That background shaped how I approach problems: from fundamentals, with rigor.

Approach

The best AI work starts with the problem, not the technology. Scientists and engineers sit with stakeholders, design new processes together, then roll up their sleeves to build and deploy. Pair that with the right governance and strategy, and AI adoption becomes sustainable. Not because you mandated it, but because you reduced the friction between people and the tools that make them better at their jobs.

Publications

My research started in computational thermodynamics — connecting theory to the mechanistic understanding that drives catalyst design. In industry, that evolved into building ML models that predict thermochemical properties of formulations using creative feature engineering rooted in physicochemical principles. Most recently, using LLMs to simulate consumer panel results at scale. The through-line: using models to understand and predict complex systems.

LLMs Reproduce Human Purchase Intent via Semantic Similarity Elicitation of Likert Ratings

arXiv, October 2025

I Pappas et al.

Presents semantic similarity rating (SSR), a method for simulating consumer research using LLMs. Tested on 57 personal care product surveys (9,300 human responses), SSR achieves 90% of human test-retest reliability while maintaining realistic response distributions (KS similarity > 0.85).

Catalytic Proton Coupled Electron Transfer from Metal Hydrides to Titanocene Amides, Hydrazides and Imides

Journal of the American Chemical Society, September 2016

I Pappas, PJ Chirik

Twelve N-H bond dissociation free energies measured or calculated. Catalytic synthesis of ammonia accomplished using H₂ as the stoichiometric H-atom source, providing the thermochemical foundation for NH₃ synthesis by PCET.

Alkene Hydrosilylation Using Tertiary Silanes with α-Diimine Nickel Catalysts

ACS Catalysis, May 2016

I Pappas, S Treacy, PJ Chirik

Redox-active ligands promote a distinct mechanistic pathway from platinum catalysts. Hydrosilylation of 1-octene with triethoxysilane on 10g scale with 96% yield and >98% selectivity — a reaction performed commercially at >5,000,000 kg/year.

Fundamental Investigations into Dinitrogen Fixation by Group 4 Metals

Princeton University, ProQuest Dissertations Publishing, May 2016

I Pappas

Ph.D. Dissertation. Advisor: Paul J. Chirik.

Ammonia Synthesis by Hydrogenolysis of Titanium–Nitrogen Bonds Using Proton Coupled Electron Transfer

Journal of the American Chemical Society, 2015

I Pappas, PJ Chirik

Catalytic hydrogenolysis of the titanium–amide bond to yield free ammonia. N-H BDFEs of coordinated NH₃ decrease by >40 kcal/mol from the free gas phase value.

Thermally Resolved in Situ Dynamic Light Scattering Studies of Zirconium(IV) Complex Formation

Crystal Growth & Design, 2009

I Pappas, M Fitzgerald, XY Huang, J Li, L Pan

New zirconium glycine crystals isolated and characterized by single-crystal XRD with in situ DLS monitoring.

Solving the Problem with Stannous Fluoride: Formulation, Stabilization, and Antimicrobial Action

Journal of the American Dental Association, April 2019

CP Myers, I Pappas, E Makwana, R Begum-Gafur, N Utgikar, MA Alsina et al.

Cobalt-Catalyzed Borylation of Fluorinated Arenes: Thermodynamic Control of C(sp²)-H Oxidative Addition

Journal of the American Chemical Society, August 2019

TP Pabst, JV Obligacion, É Rochette, I Pappas, PJ Chirik

Determining and Understanding NH Bond Strengths in Synthetic Nitrogen Fixation Cycles

Topics in Organometallic Chemistry, Springer, March 2017

MJ Bezdek, I Pappas, PJ Chirik

Cobalt-Catalyzed Benzylic Borylation: Enabling Polyborylation and Functionalization of Remote, Unactivated C(sp³)–H Bonds

Journal of the American Chemical Society, December 2016

WN Palmer, JV Obligacion, I Pappas, PJ Chirik

Cobalt Catalyzed C(sp²)-H Borylation: Mechanistic Insights Inspire Catalyst Design

Journal of the American Chemical Society, July 2016

JV Obligacion, SP Semproni, I Pappas, PJ Chirik

Cp*Co(IPr): Synthesis and Reactivity of an Unsaturated Co(I) Complex

Chemical Communications, February 2016

JM Andjaba, JW Tye, P Yu, I Pappas, CA Bradley

Cobalt Catalyzed Z-Selective Hydroboration of Terminal Alkynes and Elucidation of the Origin of Selectivity

Journal of the American Chemical Society, April 2015

JV Obligacion, JM Neely, AN Yazdani, I Pappas, PJ Chirik

Optimal Aluminum/Zirconium Protein Interactions for Predicting Antiperspirant Efficacy using Zeta Potential Measurements

Journal of Cosmetic Science, March 2015

Alkyne Cycloaddition to a Titanocene Oxide as a Route to Cyclopentadienyl Modification

Angewandte Chemie International Edition, 2014

I Pappas, PJ Chirik

Carbon Dioxide Hydrosilylation Promoted by Cobalt Pincer Complexes

Inorganic Chemistry, 2014

ML Scheuermann, SP Semproni, I Pappas, PJ Chirik

Solvothermal Synthesis and Characterization of ZrO₂ Nanostructures Using Zirconium Precursor

Materials Letters, 2010

XL Liu, I Pappas, M Fitzgerald, YJ Zhu, M Eibling, L Pan

View on Google Scholar →

Patents

My research started in computational thermodynamics — connecting theory to the mechanistic understanding that drives catalyst design. In industry, that evolved into building ML models that predict thermochemical properties of formulations using creative feature engineering rooted in physicochemical principles. Most recently, using LLMs to simulate consumer panel results at scale. The through-line: using models to understand and predict complex systems.

Machine Learning & Predictive Analytics

Systems and Methods for Preparing a Product (US 11,342,049)

Granted: May 24, 2022

Machine learning model for predicting properties of chemical compositions based on chemoinformatic properties and ingredient interactions.

Systems and Methods for Producing Personal Care Products (US 11,315,663)

Granted: May 24, 2022

ML-driven system for producing personal care products using chemoinformatic property prediction.

Systems and Methods for Preparing Compositions (US 10,861,588)

Granted: December 8, 2020

ML model for determining chemical composition properties from chemoinformatic inputs and experimental measurements.

Systems and Methods for Preparing a Product (US 10,839,942)

Granted: November 17, 2020

Predictive model incorporating characteristic-of-interest filtering for targeted product formulation.

Systems and Methods for Evaluating Compositions (US 10,839,941)

Granted: November 17, 2020

ML-based determination of chemical composition properties from chemoinformatic inputs.

Systems and Methods for Evaluating Compositions (US 10,515,715)

Granted: December 24, 2019

Computer-implemented ML method predicting properties including pH, rheology, abrasivity, chemical degradation, phase change, turbidity, ingredient solubility, volatile loss, and consumer perception.

Analytical Methods

Analytical Methods Using X-Ray Absorption Spectroscopy for Quantifying Metal Ions in a Dentifrice (US 10,908,099)

Granted: February 2, 2021

XAS method for quantifying and evaluating metal ion speciation in dentifrice formulations.

Oral Care

Oral Care Compositions (US 11,253,449)

Granted: February 22, 2022

Compositions with insoluble zinc and stannous compounds for gingivitis, plaque, and caries prevention.

Compositions and Methods for Treating Dental Caries (US 9,526,681)

Granted: December 27, 2016

Oral compositions with basic amino acid and sesquiterpene alcohol.

Antiperspirant Technology

Aluminum Salt Containing High Percentage of Al30 (US 10,118,832)

Granted: November 6, 2018

Aluminum chlorohydrate salt with ≥50 mol% Al30 polyhydroxyoxoaluminum cation.

Antiperspirant Active Compositions and Manufacture Thereof (US 9,717,663)

Granted: August 1, 2017

Al30 polyhydroxyoxoaluminum cation as predominant species in antiperspirant actives.

Method of Making an Anhydrous Liquid Antiperspirant Composition (US 9,585,825)

Granted: March 7, 2017

Antiperspirant Active Compositions and Manufacture Thereof (US 9,539,188)

Granted: January 10, 2017

Conversion of Al13 to Al30 polyhydroxyoxoaluminum cations via controlled heating.

Aluminum Salt Containing High Percentage of Al30 (US 9,463,985)

Granted: October 11, 2016

Antiperspirant Active Compositions and Manufacture Thereof (US 9,408,789)

Granted: August 9, 2016

≥90% Al30 as predominant species detectable by ²⁷Al NMR.

Compositions Containing Polyhydroxyoxoaluminum Cations and Manufacture Thereof (US 9,174,851)

Granted: November 3, 2015

Anhydrous Liquid Antiperspirant Composition (US 8,815,222)

Granted: August 26, 2014

Novel delivery form using cation/zwitterion carrier with hydrogen bond donor.

Method of Making an Anhydrous Liquid Antiperspirant Composition (US 8,663,610)

Granted: March 4, 2014

Eutectic mixture carrier system for antiperspirant actives.

Aqueous Antiperspirant Composition (US 8,557,228)

Granted: October 15, 2013

Aqueous formulation with basic amide/amine mixture.

Manufacturing

Manufacturing Processes for Gellan Gum-Based Fluid Gels (US 9,872,826)

Granted: January 23, 2018

Method for manufacturing fluid gels with metal cation addition and pH control.

Education

Doctor of Philosophy in Chemistry
Princeton University, 2012–2016
Advisor: Paul J. Chirik

Bachelor of Arts in Chemistry
Rutgers, The State University of New Jersey, 2005–2010
Summa Cum Laude, Minor in Philosophy

Dissertation

"Fundamental Investigations into Dinitrogen Fixation by Group 4 Metals"

Fundamental studies of dinitrogen (N₂) fixation using group 4 transition metals (titanium, zirconium, hafnium), addressing one of chemistry's grand challenges: converting atmospheric nitrogen into usable compounds through synthetic catalysis. The work explored mechanistic pathways for sustainable ammonia synthesis via proton-coupled electron transfer (PCET), demonstrating how earth-abundant metals can replicate biological nitrogen fixation.

Additional research developed nickel-catalyzed hydrosilylation using earth-abundant metal catalysts as replacements for platinum in industrial silicone manufacturing.

Awards

Elmer John Badin Chemistry Award

Princeton University, 2016 — Exceptional Graduate Research in Chemistry

Hubert Alyea Teaching Award

Princeton University, 2016 — Excellence in Undergraduate Instruction

Ning Moeller Award

Rutgers University — Outstanding Academic Achievement in Chemistry

Media & Thought Leadership

Featured insights on AI strategy, enterprise transformation, and organizational change.

The AI Journal

August 2025

"AI at Work: Democratizing AI to Deliver the Greatest Business Impact"

Authored article exploring enterprise AI democratization strategies.

Business Insider

March 2025

"Companies' biggest barrier to AI isn't tech — it's employee pushback"

Quoted on strategies for overcoming organizational resistance to AI adoption.

MIT Sloan Management Review

January 2025

"The GenAI Focus Shifts to Innovation at Colgate-Palmolive"

Featured on Colgate-Palmolive's shift toward innovation-focused GenAI deployments.

Fortune Magazine

May 2024

"Employees don't have to finish last in the AI race"

Quoted on strategies for employee-centric AI transformation.

Harvard Business Review

May 2023

"AI Can Help You Ask Better Questions — and Solve Bigger Problems"

Quoted on leveraging AI to enhance problem-solving capabilities.

Books

Reflections on some of the books I've read.

Favorites & Standouts

Contact — Sagan, 1985

The stuff dreams are made of. Very slow at first. Almost painfully slow. Then boom, wonderous admission into the wildest dreams of Carl Sagan. I feel like the pace of the book is a metaphor for scientific research.

David Copperfield — Dickens, 1850

The best fiction I've ever read. I feel like the characters live on perpetually... The book is long. But life is long. There are lots of characters - but you meet lots of people in life.

Science Fiction

Dune — Herbert, 1965

Hard to not get completely engrossed. Great story, universe. Not deep or philosophical & not meant to be. More Epic fantasy than sci-fi. If star wars was an awesome book, this would be it.

Foundation — Asimov, 1951

I find myself constantly thinking of this book when reading other later novels that take place in an Galactic universe. It is literally a foundational book.

Neuromancer — Gibson, 1984

A Cyberpunk 'thriller'. An exciting read. Pretty amazing how much of the technology hypothesized actually exists now.

Slaughterhouse Five — Vonnegut, 1969

"So it goes... Holy shi*t. A mind blowingly good book. A total mash up of emotions, facts, the human experience, fate, death, chance, luck, and harsh realities."

Snow Crash — Stephenson, 1992

Really enjoyed this book. Funny, exciting, awesome vision of a distopian corporate-orgy-post-national society. I thought the idea of a 'verbal virus' was a great premise and I'm waiting for the metaverse incarnate to come into existence.

The Forever War — Halderman, 1974

Maybe its my soft spot for stories about interstellar war, but I loved this book. The quintessential example of how one concept, pulled right out of physics, could shape an entire reality and make a great story.

Philosophy & Non-Fiction

The Prince — Machiavelli, 1532

Machiavelli has a popular reputation as a shrewd a**hole but it is really just a book about practicality. Must read before becoming a corporet exec. Could be renamed, 'Stories about what will and wont make people hate you'

Sapiens — Yuval Harari, 2011

"We did not domesticate wheat, It domesticated us." His main arguement is that humans have the distinct ability to beleive in shared fiction- religion, money, laws, politics, etc.

Superintelligence — Bostrom, 2014

The most interesting idea in this book is that the gap from dumb to superintelligent will be traversed extremely rapidly once the few missing pieces fall into line. We won't have time to watch it coming.

Rise and Kill First — Ronen Bergman, 2018

A history written through many stories. I found myself thinking like a spy in my everyday life. Incredible how the killing of a few people can alter history and how knowledge of that fact was put to practice in incredible operations.

The Republic — Plato, ~380 BCE

Long, Dull, Detailed, and essential to read. A complete description from first principles about justice, good, evil, etc about how a society should be ordered and run. A powerful (but dangerous if quoted literally) moral compass.

Literary Fiction

All Quiet on the Western Front — Remarque, 1929

A brutally honest book told from the German perspective of WWI. Such vivid and visceral descriptions of one of the most extreme experiences in human history. There is no glory in this book. No redemption.

Lincoln in the Bardo — George Saunders, 2017

Wouldn't know how to classify this book. It swings wildly between extraordinarily detailed non-fiction... and the fantasy realm of purgatory. Perfect ending. What happens? Who knows? Not for the book or characters to say or divulge.

Humor & Entertainment

Hitchhiker's Guide to the Galaxy — Adams, 1979

Holy shi*t this book was funny. I laughed out loud many times. I would read again in an instant. Especially gratifying to read after Foundation, which this book is satirically based on.

Lord of the Rings — Tolkien, 1954-1955

A truly epic story. The difference between the movies and the books is like the difference Dr. Seuss and Grimm's fairy tales magnified by 100.

Mathematical Fiction

Flatland — Abbott, 1884

Is this sci-fi, philosophy, social comentary, or a math book? It continues to provoke thought even months after reading. You just can't know. You could never know. It's not even worth considering hyperspace, which is why we don't, which is the point of the book.

Cryptonomicon — Stephenson, 1999

A long book. Maybe a little hard at first to get a foothold b/c of the complexity of the story and technical matter, but it goes smoothly after the 1st third and is well worth the investment. Great book - Coherent despite the disjointed time. Also learned a lot about cryptography.

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