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

Multi-Task Learning (MTL) is a learning paradigm in machine learning and its aim is to leverage useful information contained in multiple related tasks to help improve the generalization performance of all the tasks. In this paper, we give a…

Multi-task learning (MTL) is a common machine learning technique that allows the model to share information across different tasks and improve the accuracy of recommendations for all of them. Many existing MTL implementations suffer from…

Machine Learning (ML) has transformed many scientific fields, yet key applications still lack standardized benchmarks. Raman spectroscopy, a widely used technique for non-invasive molecular analysis, is one such field where progress is…

The modeling of bio-molecular system across molecular scales remains a central challenge in scientific research. Large language models (LLMs) are increasingly applied to bio-molecular discovery, yet systematic evaluation across multi-scale…

Many real-world machine learning applications involve several learning tasks which are inter-related. For example, in healthcare domain, we need to learn a predictive model of a certain disease for many hospitals. The models for each…

Declarative machine learning (ML) aims at the high-level specification of ML tasks or algorithms, and automatic generation of optimized execution plans from these specifications. The fundamental goal is to simplify the usage and/or…

Understanding the strengths and weaknesses of machine learning (ML) algorithms is crucial for determine their scope of application. Here, we introduce the DIverse and GENerative ML Benchmark (DIGEN) - a collection of synthetic datasets for…

Recently many efforts have been devoted to applying graph neural networks (GNNs) to molecular property prediction which is a fundamental task for computational drug and material discovery. One of major obstacles to hinder the successful…

Protein function prediction may be framed as predicting subgraphs (with certain closure properties) of a directed acyclic graph describing the hierarchy of protein functions. Graph neural networks (GNNs), with their built-in inductive bias…

When a number of similar tasks have to be learned simultaneously, multi-task learning (MTL) models can attain significantly higher accuracy than single-task learning (STL) models. However, the advantage of MTL depends on various factors,…

We introduce a machine-learning (ML) framework for high-throughput benchmarking of diverse representations of chemical systems against datasets of materials and molecules. The guiding principle underlying the benchmarking approach is to…

Accurate molecular property prediction is a critical challenge with wide-ranging applications in chemistry, materials science, and drug discovery. Molecular representation methods, including fingerprints and graph neural networks (GNNs),…

Molecular representation learning is pivotal for various molecular property prediction tasks related to drug discovery. Robust and accurate benchmarks are essential for refining and validating current methods. Existing molecular property…

Machine Learning Interatomic Potentials play a fundamental role in computational chemistry and materials science, enabling applications from molecular dynamics simulations to drug design and materials discovery. While recent approaches can…

Machine learning is bringing a paradigm shift to healthcare by changing the process of disease diagnosis and prognosis in clinics and hospitals. This development equips doctors and medical staff with tools to evaluate their hypotheses and…

Machine learning (ML) is revolutionizing protein structural analysis, including an important subproblem of predicting protein residue contact maps, i.e., which amino-acid residues are in close spatial proximity given the amino-acid sequence…

Graph neural networks (GNNs) constitute a class of deep learning methods for graph data. They have wide applications in chemistry and biology, such as molecular property prediction, reaction prediction and drug-target interaction…

Multi-task learning (MTL) has led to successes in many applications of machine learning, from natural language processing and speech recognition to computer vision and drug discovery. This article aims to give a general overview of MTL,…

RNA plays a pivotal role in translating genetic instructions into functional outcomes, underscoring its importance in biological processes and disease mechanisms. Despite the emergence of numerous deep learning approaches for RNA,…

Artificial Intelligence (AI) and Machine Learning (ML) are weaving their way into the fabric of society, where they are playing a crucial role in numerous facets of our lives. As we witness the increased deployment of AI and ML in various…