相关论文: MolSets: Molecular Graph Deep Sets Learning for Mi…

The determination of chemical mixture components is vital to a multitude of scientific fields. Oftentimes spectroscopic methods are employed to decipher the composition of these mixtures. However, the sheer density of spectral features…

Artificial Intelligence predicts drug properties by encoding drug molecules, aiding in the rapid screening of candidates. Different molecular representations, such as SMILES and molecule graphs, contain complementary information for…

Process optimization in chemical engineering may be hindered by the limited availability of reliable thermodynamic data for fluid mixtures. Remarkable progress is being made in predicting thermodynamic mixture properties by machine learning…

Molecular machine learning has gained popularity with the advancements of geometric deep learning. In parallel, retrieval-augmented generation has become a principled approach commonly used with language models. However, the optimal…

Graph representation learning has rapidly emerged as a pivotal field of study. Despite its growing popularity, the majority of research has been confined to embedding single-layer graphs, which fall short in representing complex systems…

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…

A deep learning model is employed to address the challenging problem of V2O5 nanoparticle segmentation and the correlation between the chemical composition and the geometrical features of lithiated V2O5 nanoparticles as an exemplar of a…

Molecular core structures and R-groups are essential concepts in drug development. Integration of these concepts with conventional graph pre-training approaches can promote deeper understanding in molecules. We propose MolPLA, a novel…

Understanding and interpreting how machine learning (ML) models make decisions have been a big challenge. While recent research has proposed various technical approaches to provide some clues as to how an ML model makes individual…

Molecular dynamics (MD) simulations enable the study of the motion of small and large (bio)molecules and the estimation of their conformational ensembles. The description of the environment (solvent) has thereby a large impact. Implicit…

Graph neural networks (GNNs) have demonstrated promising performance across various chemistry-related tasks. However, conventional graphs only model the pairwise connectivity in molecules, failing to adequately represent higher-order…

How can the complexity of ML-enabled systems be managed effectively? The goal of this research is to investigate how complexity affects ML-Enabled Systems (MLES). To address this question, this research aims to introduce a metrics-based…

Classification and identification of the materials lying over or beneath the Earth's surface have long been a fundamental but challenging research topic in geoscience and remote sensing (RS) and have garnered a growing concern owing to the…

Deep learning is transforming many areas in science, and it has great potential in modeling molecular systems. However, unlike the mature deployment of deep learning in computer vision and natural language processing, its development in…

Drug combinations offer therapeutic benefits but also carry the risk of adverse drug-drug interactions (DDIs), especially under complex molecular structures. Accurate DDI event prediction requires capturing fine-grained inter-drug…

Machine learning (ML) methods are being used in almost every conceivable area of electronic structure theory and molecular simulation. In particular, ML has become firmly established in the construction of high-dimensional interatomic…

When confronted with a substance of unknown identity, researchers often perform mass spectrometry on the sample and compare the observed spectrum to a library of previously-collected spectra to identify the molecule. While popular, this…

Deep learning (DL) has indeed emerged as a powerful tool for rapidly and accurately predicting materials properties from big data, such as the design of current commercial Li-ion batteries. However, its practical utility for multivalent…

The widespread application of multimodal machine learning models like GPT-4 has revolutionized various research fields including computer vision and natural language processing. However, its implementation in materials informatics remains…

With the consolidation of deep learning in drug discovery, several novel algorithms for learning molecular representations have been proposed. Despite the interest of the community in developing new methods for learning molecular embeddings…