Related papers: FlexMS is a flexible framework for benchmarking de…

Quantum machine learning (QML) requires powerful, flexible and efficiently trainable models to be successful in solving challenging problems. We introduce density quantum neural networks, a model family that prepares mixtures of trainable…

With the emergence of Multimodal Large Language Models (MLLMs), hundreds of benchmarks have been developed to ensure the reliability of MLLMs in downstream tasks. However, the evaluation mechanism itself may not be reliable. For developers…

Accurate prediction of drug-target binding affinity can accelerate drug discovery by prioritizing promising compounds before costly wet-lab screening. While deep learning has advanced this task, most models fuse ligand and protein…

Classification is a fundamental task in machine learning. While conventional methods-such as binary, multiclass, and multi-label classification-are effective for simpler problems, they may not adequately address the complexities of some…

Instruction following is one of the fundamental capabilities of large language models (LLMs). As the ability of LLMs is constantly improving, they have been increasingly applied to deal with complex human instructions in real-world…

Chemistry research has both high material and computational costs to conduct experiments. Institutions thus consider chemical data to be valuable and there have been few efforts to construct large public datasets for machine learning.…

Medical data poses a daunting challenge for AI algorithms: it exists in many different modalities, experiences frequent distribution shifts, and suffers from a scarcity of examples and labels. Recent advances, including transformers and…

One of the fundamental tasks in understanding genomics is the problem of predicting Transcription Factor Binding Sites (TFBSs). With more than hundreds of Transcription Factors (TFs) as labels, genomic-sequence based TFBS prediction is a…

The efficient exploration of chemical space to design molecules with intended properties enables the accelerated discovery of drugs, materials, and catalysts, and is one of the most important outstanding challenges in chemistry. Encouraged…

The eXtreme Multi-label text Classification(XMC) refers to training a classifier that assigns a text sample with relevant labels from an extremely large-scale label set (e.g., millions of labels). We propose MatchXML, an efficient…

In this paper, we present an Adaptive Ensemble Learning framework that aims to boost the performance of deep neural networks by intelligently fusing features through ensemble learning techniques. The proposed framework integrates ensemble…

The boom of DL technology leads to massive DL models built and shared, which facilitates the acquisition and reuse of DL models. For a given task, we encounter multiple DL models available with the same functionality, which are considered…

Motivation: Drug combination is a sensible strategy for disease treatment by improving the efficacy and reducing concomitant side effects. Due to the large number of possible combinations among candidate compounds, exhaustive screening is…

Feature selection of high-dimensional labeled data with limited observations is critical for making powerful predictive modeling accessible, scalable, and interpretable for domain experts. Spectroscopy data, which records the interaction…

Measurements are fundamental to knowledge creation in science, enabling consistent sharing of findings and serving as the foundation for scientific discovery. As machine learning systems increasingly transform scientific fields, the…

Many scientific models are composed of multiple discrete components, and scientists often make heuristic decisions about which components to include. Bayesian inference provides a mathematical framework for systematically selecting model…

With the rapid development of Deep Learning, more and more applications on the cloud and edge tend to utilize large DNN (Deep Neural Network) models for improved task execution efficiency as well as decision-making quality. Due to memory…

Traditional Collaborative Filtering (CF) based methods are applied to understand the personal preferences of users/customers for items or products from the rating matrix. Usually, the rating matrix is sparse in nature. So there are some…

Accelerated discovery with machine learning (ML) has begun to provide the advances in efficiency needed to overcome the combinatorial challenge of computational materials design. Nevertheless, ML-accelerated discovery both inherits the…

Large language model (LLM) evaluation is increasingly costly, prompting interest in methods that speed up evaluation by shrinking benchmark datasets. Benchmark prediction (also called efficient LLM evaluation) aims to select a small subset…