Gary Tom

Materials Science · Physical Sciences

14h-index1.1kcitations51works20.82yr avg
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Research Topics

Machine Learning in Materials Science(18), Computational Drug Discovery Methods(16), Crystallization and Solubility Studies(8), Molecular Junctions and Nanostructures(6), X-ray Diffraction in Crystallography(6)

Publications50 total

MATTERIX: toward a digital twin for robotics-assisted chemistry laboratory automation
arXiv (Cornell University)·2026Open Access
MATTERIX: toward a digital twin for robotics-assisted chemistry laboratory automation
Nature Computational Science·2025· 1 citedOpen Access
Stereochemistry-aware string-based molecular generation
PNAS Nexus·2025· 1 citedOpen Access
Exploring chemical space with artificial intelligence
TSpace·2025
Does this smell the same? Learning representations of olfactory mixtures using inductive biases
Machine Learning Science and Technology·2025· 1 citedOpen Access
Ranking over regression for Bayesian optimization and molecule selection
APL Machine Learning·2025· 2 citedOpen Access
El Agente: An autonomous agent for quantum chemistry
Matter·2025· 21 citedOpen Access
From Molecules to Mixtures: Learning Representations of Olfactory Mixture Similarity using Inductive Biases
arXiv (Cornell University)·2025Open Access
Atlas: a brain for self-driving laboratories
Digital Discovery·2025· 18 citedOpen Access
El Agente: An Autonomous Agent for Quantum Chemistry
SSRN Electronic Journal·2025Open Access
Stereochemistry-aware string-based molecular generation
2024· 4 citedOpen Access
Towards the prediction of drug solubility in binary solvent mixtures at various temperatures using machine learning
Journal of Cheminformatics·2024· 17 citedOpen Access
Ranking over Regression for Bayesian Optimization and Molecule Selection
arXiv (Cornell University)·2024· 2 citedOpen Access
Machine Learning Guided AQFEP: A Fast and Efficient Absolute Free Energy Perturbation Solution for Virtual Screening
Journal of Chemical Theory and Computation·2024· 12 citedOpen Access
Self-Driving Laboratories for Chemistry and Materials Science
Chemical Reviews·2024· 342 citedOpen Access
Self-Driving Laboratories for Chemistry and Materials Science
2024· 6 citedOpen Access
In Silico Chemical Experiments in the Age of AI: From Quantum Chemistry to Machine Learning and Back
Advanced Materials·2024· 57 citedOpen Access
In silico chemical experiments in the Age of AI: From quantum chemistry to machine learning and back
2024· 1 cited
Beyond Molecular Structure: Critically Assessing Machine Learning for Designing Organic Photovoltaic Materials and Devices
2024· 1 citedOpen Access
Towards the Prediction of Drug Solubility in Binary Solvent Mixtures at Various Temperatures Using Machine Learning
2024· 1 citedOpen Access
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Frequent Co-authors

Alán Aspuru‐Guzik(20), Sarah A. Burke(16), Stanley Lo(10), Giang D. Nguyen(10), Christopher M. Tonge(9), Zachary M. Hudson(9), Ella Miray Rajaonson(8), Don M. Mayder(8), Sergio Pablo‐García(7), Erik Mårsell(7), Benjamín Sánchez-Lengeling(7), Martin Seifrid(6), Kourosh Darvish(5), Han Hao(5), Marta Skreta(5), Naruki Yoshikawa(5), Samantha Corapi(5), Felix Strieth‐Kalthoff(5), Andrew Z. Wang(5), Abdulrahman Aldossary(5)