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)
17
9138
(doi: 10.1039/d5sc06988b)
Oligomerisation and Stereoselective Polymerisation of Alkenes and Alkynes Using Pyridyl-based Al(III) Catalysts
Chem Sci
(2026)
17
5953
(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)
5
1237
(doi: 10.1039/d5dd00359h)
Advancing Structure Elucidation with a Flexible Multi‐Spectral AI Model
Angewandte Chemie (International ed. in English)
(2025)
138
e17611
(doi: 10.1002/ange.202517611)
Towards automatically verifying chemical structures: the powerful combination of 1 H NMR and IR spectroscopy
Chem Sci
(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
Org Biomol Chem
(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.
J Chem Inf Model
(2024)
64
4286
(doi: 10.1021/acs.jcim.4c00137)
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