相关论文: Advancements in Molecular Property Prediction: A S…

Capturing molecular knowledge with representation learning approaches holds significant potential in vast scientific fields such as chemistry and life science. An effective and generalizable molecular representation is expected to capture…

Molecular representation learning is crucial for the problem of molecular property prediction, where graph neural networks (GNNs) serve as an effective solution due to their structure modeling capabilities. Since labeled data is often…

Predicting protein secondary structure is essential for understanding protein function and advancing drug discovery. However, the intricate sequence-structure relationship poses significant challenges for accurate modeling. To address…

GNNs and chemical fingerprints are the predominant approaches to representing molecules for property prediction. However, in NLP, transformers have become the de-facto standard for representation learning thanks to their strong downstream…

Molecules and materials are the foundation for the development of modern advanced industries such as energy storage systems and semiconductor devices. However, traditional trial-and-error methods or theoretical calculations are highly…

Machine learning methods have been remarkably successful in material science, providing novel scientific insights, guiding future laboratory experiments, and accelerating materials discovery. Despite the promising performance of these…

Purpose High dimensional, multimodal data can nowadays be analyzed by huge deep neural networks with little effort. Several fusion methods for bringing together different modalities have been developed. Given the prevalence of…

The proliferation of machine learning (ML) has drawn unprecedented interest in the study of various multimedia contents such as text, image, audio and video, among others. Consequently, understanding and learning ML-based representations…

Molecular property prediction (MPP) is a cornerstone of drug discovery and materials science, yet conventional deep learning approaches depend on large labeled datasets that are often unavailable. Few-shot Molecular property prediction…

To fill the gap between accurate (and expensive) ab initio calculations and efficient atomistic simulations based on empirical interatomic potentials, a new class of descriptions of atomic interactions has emerged and been widely applied;…

The commercial use of Machine Learning (ML) is spreading; at the same time, ML models are becoming more complex and more expensive to train, which makes Intellectual Property Protection (IPP) of trained models a pressing issue. Unlike other…

Material synthesis planning (MSP) remains a fundamental and underexplored bottleneck in AI-driven materials discovery, as it requires not only identifying suitable precursor materials but also designing coherent sequences of synthesis…

Knowing the uncertainty in a prediction is critical when making expensive investment decisions and when patient safety is paramount, but machine learning (ML) models in drug discovery typically provide only a single best estimate and ignore…

Deep learning has been the subject of growing interest in recent years. Specifically, a specific type called Multimodal learning has shown great promise for solving a wide range of problems in domains such as language, vision, audio, etc.…

Predicting the chemical properties of compounds is crucial in discovering novel materials and drugs with specific desired characteristics. Recent significant advances in machine learning technologies have enabled automatic predictive…

Recent advances in self-supervised deep learning have improved our ability to quantify cellular morphological changes in high-throughput microscopy screens, a process known as morphological profiling. However, most current methods only…

Machine Learning (ML) is continuously permeating a growing amount of application domains. Generative AI such as Large Language Models (LLMs) also sees broad adoption to process multi-modal data such as text, images, audio, and video. While…

Multimodality Representation Learning, as a technique of learning to embed information from different modalities and their correlations, has achieved remarkable success on a variety of applications, such as Visual Question Answering (VQA),…

Protein representation learning plays a crucial role in understanding the structure and function of proteins, which are essential biomolecules involved in various biological processes. In recent years, deep learning has emerged as a…

Materials properties depend strongly on chemical composition, i.e., the relative amounts of each chemical element. Changes in composition lead to entirely different chemical arrangements, which vary in complexity from perfectly ordered…