Professor of Chemistry
We use chemical informatics, computational chemistry, machine learning and AI to investigate molecules and to discover more about their structure, reactivity, analytical data and properties.
(Full list of publications)
Professor Goodman discusses his research
Publications
DP5 without DFT: Uncertainty-calibrated graph neural net accelerates structure confirmation via NMR
Chemical Science
(2026)
(doi: 10.1039/D5SC06988B)
Oligomerisation and stereoselective polymerisation of alkenes and alkynes using pyridyl-based Al(iii) catalysts.
Chemical Science
(2026)
2026
(doi: 10.1039/D5SC07624B)
Uncertainty-aware machine learning to predict non-cancer human toxicity for the global chemicals market
Nature Communications
(2026)
17
647
(doi: 10.1038/s41467-025-67374-4)
Enhancing molecular structure elucidation with reasoning-capable LLMs
Digital Discovery
(2026)
(doi: 10.1039/d5dd00359h)
Advancing Structure Elucidation with a Flexible Multi‐Spectral AI Model
Angewandte Chemie International Edition
(2025)
138
e17611
(doi: 10.1002/anie.202517611)
Towards automatically verifying chemical structures: the powerful combination of <sup>1</sup>H NMR and IR spectroscopy.
Chemical Science
(2025)
16
21590
(doi: 10.1039/D5SC06866E)
Uncertainty-aware machine learning to predict non-cancer human toxicity for the global chemicals market
(2025)
(doi: 10.21203/rs.3.rs-6103978/v1)
Introduction to Computational Organic Chemistry
Organic & Biomolecular Chemistry
(2024)
22
7072
(doi: 10.1039/d4ob90102a)
Towards automatically verifying chemical structures: the powerful combination of ¹H NMR and IR spectroscopy
(2024)
(doi: 10.21203/rs.3.rs-4719113/v1)
Leveraging Language Model Multitasking To Predict C–H Borylation Selectivity
Journal of Chemical Information and Modeling
(2024)
64
4286
(doi: 10.1021/acs.jcim.4c00137)
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