相关论文: Atom2Vec: learning atoms for materials discovery

Artificial intelligence (AI) raises expectations of substantial increases in rates of technological and scientific progress, but such anticipations are often not connected to detailed ground-level studies of AI use in innovation processes.…

Known for their ability to identify hidden patterns in data, artificial neural networks are among the most powerful machine learning tools. Most notably, neural networks have played a central role in identifying states of matter and phase…

Artificial neural networks have been successfully applied to a variety of machine learning tasks, including image recognition, semantic segmentation, and machine translation. However, few studies fully investigated ensembles of artificial…

Machine learning (ML) methods have gained increasing popularity in exploring and developing new materials. More specifically, graph neural network (GNN) has been applied in predicting material properties. In this work, we develop a novel…

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…

Molecular representation is a critical element in our understanding of the physical world and the foundation for modern molecular machine learning. Previous molecular machine learning models have employed strings, fingerprints, global…

Disordered elemental semiconductors, most notably a-C and a-Si, are ubiquitous in a myriad of different applications. These exploit their unique mechanical and electronic properties. In the past couple of decades, density functional theory…

This paper presents a novel yet intuitive approach to unsupervised feature learning. Inspired by the human visual system, we explore whether low-level motion-based grouping cues can be used to learn an effective visual representation.…

Finding new materials with previously unknown atomic structure or materials with optimal set of properties for a specific application greatly benefits from computational modeling. Recently, such screening has been dramatically accelerated…

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…

Artificial intelligence (AI) has become a buzz word since Google's AlphaGo beat a world champion in 2017. In the past five years, machine learning as a subset of the broader category of AI has obtained considerable attention in the research…

How do humans learn to acquire a powerful, flexible and robust representation of objects? While much of this process remains unknown, it is clear that humans do not require millions of object labels. Excitingly, recent algorithmic…

Deep learning has the potential to revolutionize quantum chemistry as it is ideally suited to learn representations for structured data and speed up the exploration of chemical space. While convolutional neural networks have proven to be…

Two-dimensional materials are a class of atomically thin materials with assorted electronic and quantum properties. Accurate identification of layer thickness, especially for a single monolayer, is crucial for their characterization. This…

The success of machine learning algorithms generally depends on data representation, and we hypothesize that this is because different representations can entangle and hide more or less the different explanatory factors of variation behind…

Progress in functional materials discovery has been accelerated by advances in high throughput materials synthesis and by the development of high-throughput computation. However, a complementary robust and high throughput structural…

Atomic-level modeling performed at large scales enables the investigation of mesoscale materials properties with atom-by-atom resolution. The spatial complexity of such cross-scale simulations renders them unsuitable for simple human visual…

Leveraging scanning tunneling microscopy (STM) for atomic-scale fabrication has led to many advancements such as the creation of atomic electron-spin qubit structures on surfaces. However, the time-consuming and tedious nature of this…

Rapidly applying the effects of detector response to physics objects (e.g. electrons, muons, showers of particles) is essential in high energy physics. Currently available tools for the transformation from truth-level physics objects to…

ML4Chem is an open-source machine learning library for chemistry and materials science. It provides an extendable platform to develop and deploy machine learning models and pipelines and is targeted to the non-expert and expert users.…