Emma King‐Smith

University of Edinburgh — United Kingdom

Computer Science · Physical Sciences

9h-index565citations29works14.62yr avg
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Research Topics

Computational Drug Discovery Methods(11), Machine Learning in Materials Science(9), Asymmetric Hydrogenation and Catalysis(6), Catalytic C–H Functionalization Methods(5), Innovative Microfluidic and Catalytic Techniques Innovation(4)

Publications29 total

Predictive design of crystallographic chiral separation
Nature Communications·2025Open Access
Deconvoluting Low Yield from Weak Potency in Direct-to-Biology Workflows with Machine Learning
2024· 1 citedOpen Access
Predictive Minisci late stage functionalization with transfer learning
Nature Communications·2024· 25 citedOpen Access
Probing the chemical ‘reactome’ with high-throughput experimentation data
Nature Chemistry·2024· 42 citedOpen Access
Deconvoluting low yield from weak potency in direct-to-biology workflows with machine learning
RSC Medicinal Chemistry·2024· 5 citedOpen Access
Deconvoluting Low Yield from Weak Potency in Direct-to-Biology Workflows with Machine Learning
2023· 1 citedOpen Access
Transfer learning for a foundational chemistry model
Chemical Science·2023· 25 citedOpen Access
Author response for "Transfer Learning for a Foundational Chemistry Model"
2023
Transfer Learning for a Foundational Chemistry Model
2023· 4 citedOpen Access
Predictive Minisci and P450 Late Stage Functionalization with Transfer Learning
2023· 2 citedOpen Access
Probing the Chemical "Reactome" with High Throughput Experimentation Data
2023· 2 citedOpen Access
Predictive Minisci and P450 Late Stage Functionalization with Transfer Learning
Research Square (Research Square)·2023Open Access
Predictive Minisci and P450 Late Stage Functionalization with Transfer Learning
2023· 3 citedOpen Access
Probing the Chemical "Reactome" with High Throughput Experimentation Data
2023Open Access
Predictive Minisci and P450 Late Stage Functionalization with Transfer Learning
2022· 4 citedOpen Access
Probing the Chemical "Reactome" with High Throughput Experimentation Data
2022· 5 citedOpen Access
Divergent synthesis of complex diterpenes through a hybrid oxidative approach
Science·2020· 164 citedOpen Access
Divergent Synthesis of Complex ent-Kauranes, ent-Atisanes and ent-Trachylobanes via a Hybrid Oxidative Approach
2020· 3 citedOpen Access
Merging chemoenzymatic and radical-based retrosynthetic logic for rapid and modular synthesis of oxidized meroterpenoids
Nature Chemistry·2020· 114 citedOpen Access
Merging Chemoenzymatic and Radical-Based Retrosynthetic Logic For Rapid and Modular Synthesis of Oxidized Meroterpenoids
2019· 9 citedOpen Access
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Frequent Co-authors

Hans Renata(13), Alpha A. Lee(13), Qingyi Yang(10), Felix A. Faber(6), Simon Berritt(5), Louise Bernier(5), Xinjun Hou(5), Jacquelyn Klug‐McLeod(5), Jason Mustakis(5), Neal W. Sach(5), Roger M. Howard(5), Usa Reilly(5), Anton V. Sinitskiy(5), Бо Лю(5), Dennis Hyek(5), Joseph W. Tucker(4), Liao‐Bin Dong(3), Li‐Cheng Yang(3), Jeffrey D. Rudolf(3), Ben Shen(3)