Identifying Chirality in Line Drawings of Molecules Using Imbalanced Dataset Sampler for a Multilabel Classification Task

Kok, Yong En; Woodward, Simon; Özcan, Ender; Torres Torres, Mercedes

doi:10.1002/minf.202200068

All Outputs (6)

An investigation of F-Race training strategies for cross domain optimisation with memetic algorithms (2022)
Journal Article

Parameter tuning is a challenging and time-consuming task, crucial to obtaining improved metaheuristic performance. There is growing interest in cross-domain search methods, which consider a range of optimisation problems rather than being specialise... Read More about An investigation of F-Race training strategies for cross domain optimisation with memetic algorithms.

Recent progress, challenges and outlook for multidisciplinary structural optimization of aircraft and aerial vehicles (2022)
Journal Article

Designing an airframe is a complex process as it requires knowledge from multiple disciplines such as aerodynamics, structural mechanics, manufacturing, flight dynamics, which individually lead to very different optimal designs. Furthermore, the grow... Read More about Recent progress, challenges and outlook for multidisciplinary structural optimization of aircraft and aerial vehicles.

Surrogate optimization of energy retrofits in domestic building stocks using household carbon valuations (2022)
Journal Article

Modelling energy retrofit adoption in domestic urban building stocks is vital for policymakers aiming to reduce emissions. The use of surrogate models to evaluate building performance combined with optimization procedures can optimize small building... Read More about Surrogate optimization of energy retrofits in domestic building stocks using household carbon valuations.

Many-objective test case generation for graphical user interface applications via search-based and model-based testing (2022)
Journal Article

The majority of the studies that generate test cases for graphical user interface (GUI) applications are based on or address functional requirements only. In spite of the fact that interesting approaches have been proposed, they do not address functi... Read More about Many-objective test case generation for graphical user interface applications via search-based and model-based testing.

A Decision Support System for Assessing and Prioritizing Sustainable Urban Transportation in Metaverse (2022)
Journal Article

Blockchain technology and metaverse advancements allow people to create virtual personalities and spend time online. Integrating public transportation into the metaverse could improve services and collect user data. This study introduces a hybrid dec... Read More about A Decision Support System for Assessing and Prioritizing Sustainable Urban Transportation in Metaverse.

Identifying Chirality in Line Drawings of Molecules Using Imbalanced Dataset Sampler for a Multilabel Classification Task (2022)
Journal Article

Chirality, the ability of some molecules to exist as two non-superimposable mirror images, profoundly influences both chemistry and biology. Advances in deep learning enable the automatic recognition of chemical structure diagrams, however, studies o... Read More about Identifying Chirality in Line Drawings of Molecules Using Imbalanced Dataset Sampler for a Multilabel Classification Task.