相关论文: GlycanML: A Multi-Task and Multi-Structure Benchma…

Glycans are the most complex biological sequence, with monosaccharides forming extended, non-linear sequences. As post-translational modifications, they modulate protein structure, function, and interactions. Due to their diversity and…

Multi-task learning (MTL) aims to improve the generalization of several related tasks by learning them jointly. As a comparison, in addition to the joint training scheme, modern meta-learning allows unseen tasks with limited labels during…

Multi-task learning shows strikingly inconsistent results -- sometimes joint training helps substantially, sometimes it actively harms performance -- yet the field lacks a principled framework for predicting these outcomes. We identify a…

Large Language Models (LLMs) stand at the forefront of a number of Natural Language Processing (NLP) tasks. Despite the widespread adoption of LLMs in NLP, much of their potential in broader fields remains largely unexplored, and…

The aim of the systematic review was to assess recently published studies on diagnostic test accuracy of glioblastoma treatment response monitoring biomarkers in adults, developed through machine learning (ML). Articles were searched for…

Following the milestones in large language models (LLMs) and multimodal models, we have seen a surge in applying LLMs to biochemical tasks. Leveraging graph features and molecular text representations, LLMs can tackle various tasks, such as…

Molecular representation learning (MRL) is a powerful tool for bridging the gap between machine learning and chemical sciences, as it converts molecules into numerical representations while preserving their chemical features. These encoded…

Understanding the various properties of glycans with machine learning has shown some preliminary promise. However, previous methods mainly focused on modeling the backbone structure of glycans as graphs of monosaccharides (i.e., sugar…

Predicting molecular properties (e.g., atomization energy) is an essential issue in quantum chemistry, which could speed up much research progress, such as drug designing and substance discovery. Traditional studies based on density…

Molecular Machine Learning (ML) bears promise for efficient molecule property prediction and drug discovery. However, labeled molecule data can be expensive and time-consuming to acquire. Due to the limited labeled data, it is a great…

The use of machine learning (ML) based techniques has become increasingly popular in the field of bioacoustics over the last years. Fundamental requirements for the successful application of ML based techniques are curated, agreed upon,…

The great success of Convolutional Neural Networks (CNN) for facial attribute prediction relies on a large amount of labeled images. Facial image datasets are usually annotated by some commonly used attributes (e.g., gender), while labels…

We present a general regularization-based framework for Multi-task learning (MTL), in which the similarity between tasks can be learned or refined using $\ell_p$-norm Multiple Kernel learning (MKL). Based on this very general formulation…

The analysis of tabular datasets is highly prevalent both in scientific research and real-world applications of Machine Learning (ML). Unlike many other ML tasks, Deep Learning (DL) models often do not outperform traditional methods in this…

Molecules play a crucial role in biomedical research and discovery, particularly in the field of small molecule drug development. Given the rapid advancements in large language models, especially the recent emergence of reasoning models, it…

Prediction of molecular properties, including physico-chemical properties, is a challenging task in chemistry. Herein we present a new state-of-the-art multitask prediction method based on existing graph neural network models. We have used…

Evaluating Large Language Models (LLMs) is one of the most critical aspects of building a performant compound AI system. Since the output from LLMs propagate to downstream steps, identifying LLM errors is crucial to system performance. A…

The classical approach to non-linear regression in physics, is to take a mathematical model describing the functional dependence of the dependent variable from a set of independent variables, and then, using non-linear fitting algorithms,…

Despite their ability to understand chemical knowledge, large language models (LLMs) remain limited in their capacity to propose novel molecules with desired functions (e.g., drug-like properties). In addition, the molecules that LLMs…

Multi-task learning (MTL) is a powerful approach in deep learning that leverages the information from multiple tasks during training to improve model performance. In medical imaging, MTL has shown great potential to solve various tasks.…