Christos A Nicolaou

6PUBLICATIONS
34CO-AUTHORS
Semi- and unsupervised learningReaction engineering (excl. nuclear reactions)Cheminformatics and quantitative structure-activity relationshipsBiomolecular modelling and designDeep learning
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Publications (6)

|Nov 12, 2024
MolE: a foundation model for molecular graphs using disentangled attention.

Oscar Méndez-Lucio, Christos A Nicolaou, Berton Earnshaw

|Jan 27, 2023
Navigating the DNA encoded libraries chemical space.

Alfredo Martín, Christos A Nicolaou, Miguel A Toledo

|Apr 14, 2022
Exploration of Ultralarge Compound Collections for Drug Discovery.

Wendy A Warr, Marc C Nicklaus, Christos A Nicolaou

|Apr 14, 2020
Context Aware Data-Driven Retrosynthetic Analysis.

Christos A Nicolaou, Ian A Watson, Mark LeMasters

|Apr 04, 2020
Current and Future Roles of Artificial Intelligence in Medicinal Chemistry Synthesis.

Thomas J Struble, Juan C Alvarez, Scott P Brown

|Dec 27, 2018
Exploring Tunable Hyperparameters for Deep Neural Networks with Industrial ADME Data Sets.

Yadi Zhou, Suntara Cahya, Steven A Combs

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Frequent Collaborators

1 joint publications

Yadi Zhou

1 joint publications

Jie Shen

1 joint publications

Thomas J Struble

1 joint publications

Juan C Alvarez