相关论文: Atom2Vec: learning atoms for materials discovery

This Brief Communication introduces a graph-neural-network architecture built on geometric vector perceptrons to predict the committor function directly from atomic coordinates, bypassing the need for hand-crafted collective variables…

As the atomistic simulations of materials science move from traditional potentials to machine learning interatomic potential (MLIP), the field is entering the second phase focused on discovering and explaining new material phenomena. While…

Accurate simulations of atomistic systems from first principles are limited by computational cost. In high-throughput settings, machine learning can reduce these costs significantly by accurately interpolating between reference…

High throughput experimentation tools, machine learning (ML) methods, and open material databases are radically changing the way new materials are discovered. From the experimentally driven approach in the past, we are moving quickly…

Advances in statistical learning theory present the opportunity to develop statistical models of quantum many-body systems exhibiting remarkable predictive power. The potential of such ``theory-thin'' approaches is illustrated with the…

While recent deep neural networks have achieved a promising performance on object recognition, they rely implicitly on the visual contents of the whole image. In this paper, we train deep neural net- works on the foreground (object) and…

Molecular representation learning has become a central approach in AI-driven drug discovery, yet existing molecular tokenizations such as SMILES remain largely syntactic and do not naturally align with chemically meaningful substructures.…

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…

We apply an artificial neural network to model and verify material properties. The neural network algorithm has a unique capability to handle incomplete data sets in both training and predicting, so it can regard properties as inputs…

Over the past decade, recommender systems have experienced a surge in popularity. Despite notable progress, they grapple with challenging issues, such as high data dimensionality and sparseness. Representing users and items as…

A core component of human intelligence is the ability to identify abstract patterns inherent in complex, high-dimensional perceptual data, as exemplified by visual reasoning tasks such as Raven's Progressive Matrices (RPM). Motivated by the…

Identifying local structural motifs and packing patterns of molecular solids is a challenging task for both simulation and experiment. We demonstrate two novel approaches to characterize local environments in different polymorphs of…

Artificial Intelligence (AI), especially AI agents, is increasingly being applied to chemistry, healthcare, and manufacturing to enhance productivity. In this review, we discuss the progress of AI and agentic AI in areas related to, and…

The ability to understand and engineer molecular structures relies on having accurate descriptions of the energy as a function of atomic coordinates. Here we outline a new paradigm for deriving energy functions of hyperdimensional molecular…

This paper sustains the position that the time has come for thinking of learning machines that conquer visual skills in a truly human-like context, where a few human-like object supervisions are given by vocal interactions and pointing aids…

Machine learning (ML) can be used to construct surrogate models for the fast prediction of a property of interest. ML can thus be applied to chemical projects, where the usual experimentation or calculation techniques can take hours or days…

Deep learning natural language processing models often use vector word embeddings, such as word2vec or GloVe, to represent words. A discrete sequence of words can be much more easily integrated with downstream neural layers if it is…

We show that unsupervised machine learning can be used to learn physical and chemical transformation pathways from the observational microscopic data, as demonstrated for atomically resolved images in Scanning Transmission Electron…

Accurate determination of three-dimensional (3D) atomic structures is crucial for understanding and controlling the properties of nanomaterials. Atomic electron tomography (AET) offers non-destructive atomic imaging with picometer-level…

In this work we explore the application of deep neural networks to the optimization of atomic layer deposition processes based on thickness values obtained at different points of an ALD reactor. We introduce a dataset designed to train…