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There is extensive interest in metric learning methods for image retrieval. Many metric learning loss functions focus on learning a correct ranking of training samples, but strongly overfit semantically inconsistent labels and require a…

Quantum Machine Learning (QML) models of molecular HOMO-LUMO-gaps often struggle to achieve satisfying data-efficiency as measured by decreasing prediction errors for increasing training set sizes. Partitioning training sets of organic…

Partial multi-label learning (PML) models the scenario where each training instance is annotated with a set of candidate labels, and only some of the labels are relevant. The PML problem is practical in real-world scenarios, as it is…

Even with the luxury of having abundant data, multi-label classification is widely known to be a challenging task to address. This work targets the problem of multi-label meta-learning, where a model learns to predict multiple labels within…

Few-shot learning is a promising approach to molecular property prediction as supervised data is often very limited. However, many important molecular properties depend on complex molecular characteristics -- such as the various 3D…

Chemical structure extraction from documents remains a hard problem due to both false positive identification of structures during segmentation and errors in the predicted structures. Current approaches rely on handcrafted rules and…

In the field of chemistry, the objective is to create novel molecules with desired properties, facilitating accurate property predictions for applications such as material design and drug screening. However, existing graph deep learning…

One of the central challenges in the computational analysis of liquid chromatography-tandem mass spectrometry (LC-MS/MS) data is to identify the compounds underlying the output spectra. In recent years, this problem is increasingly tackled…

Glasses offer a broad range of tunable thermophysical properties that are linked to their compositions. However, it is challenging to establish a universal composition-property relation of glasses due to their enormous composition and…

Machine learning models are increasingly used in practice. However, many machine learning methods are sensitive to test or operational data that is dissimilar to training data. Out-of-distribution (OOD) data is known to increase the…

As a general model compression paradigm, feature-based knowledge distillation allows the student model to learn expressive features from the teacher counterpart. In this paper, we mainly focus on designing an effective feature-distillation…

We address the degree to which machine learning can be used to accurately and transferably predict post-Hartree-Fock correlation energies. Refined strategies for feature design and selection are presented, and the molecular-orbital-based…

High Dynamic Range (HDR) content is becoming ubiquitous due to the rapid development of capture technologies. Nevertheless, the dynamic range of common display devices is still limited, therefore tone mapping (TM) remains a key challenge…

In real-world applications, as data availability increases, obtaining labeled data for machine learning (ML) projects remains challenging due to the high costs and intensive efforts required for data annotation. Many ML projects,…

Multi-label class-incremental learning (MLCIL) is essential for real-world multi-label applications, allowing models to learn new labels while retaining previously learned knowledge continuously. However, recent MLCIL approaches can only…

We consider the problem of estimating fold-changes in the expected value of a multivariate outcome observed with unknown sample-specific and category-specific perturbations. This challenge arises in high-throughput sequencing studies of the…

Machine learning (ML) is shown to predict new alloys and their performances in a high dimensional, multiple-target-property design space that considers chemistry, multi-step processing routes, and characterization methodology variations. A…

Code smells represent sub-optimal implementation choices applied by developers when evolving software systems. The negative impact of code smells has been widely investigated in the past: besides developers' productivity and ability to…

The representation of feature space is a crucial environment where data points get vectorized and embedded for subsequent modeling. Thus the efficacy of machine learning (ML) algorithms is closely related to the quality of feature…

Deep learning methods for material property prediction have been widely explored to advance materials discovery. However, the prevailing pre-train then fine-tune paradigm often fails to address the inherent diversity and disparity of…