相关论文: AtomSets -- A Hierarchical Transfer Learning Frame…

We present a framework for generating universal semantic embeddings of chemical elements to advance materials inference and discovery. This framework leverages ElementBERT, a domain-specific BERT-based natural language processing model…

The dream of machine learning in materials science is for a model to learn the underlying physics of an atomic system, allowing it to move beyond interpolation of the training set to the prediction of properties that were not present in the…

The significant effort required to annotate data for new training datasets hinders computer vision research and machine learning in the construction industry. This work explores adapting standard datasets and the latest transformer model…

Accurate prediction of molecular properties in complex chemical systems is crucial for accelerating material discovery and chemical innovation. However, current computational methods often struggle to capture the intricate compositional…

Accurately predicting the physical and chemical properties of materials remains one of the most challenging tasks in material design, and one effective strategy is to construct a reliable data set and use it for training a machine learning…

Crystal graph neural networks are widely applicable in modeling experimentally synthesized compounds and hypothetical materials with unknown synthesizability. In contrast, structure-agnostic predictive algorithms allow exploring previously…

Machine learning (ML) based materials discovery has emerged as one of the most promising approaches for breakthroughs in materials science. While heuristic knowledge based descriptors have been combined with ML algorithms to achieve good…

With the emergence of large-scale pre-trained neural networks, methods to adapt such "foundation" models to data-limited downstream tasks have become a necessity. Fine-tuning, preference optimization, and transfer learning have all been…

Data-driven machine learning methods have the potential to dramatically accelerate the rate of materials design over conventional human-guided approaches. These methods would help identify or, in the case of generative models, even create…

Recent advances in machine learning (ML) have expedited materials discovery and design. One significant challenge faced in ML for materials is the expansive combinatorial space of potential materials formed by diverse constituents and their…

Automating the monitoring of industrial processes has the potential to enhance efficiency and optimize quality by promptly detecting abnormal events and thus facilitating timely interventions. Deep learning, with its capacity to discern…

Artificial intelligence and machine learning have shown great promise in their ability to accelerate novel materials discovery. As researchers and domain scientists seek to unify and consolidate chemical knowledge, the case for models with…

The information content of atomic resolution scanning transmission electron microscopy (STEM) images can often be reduced to a handful of parameters describing each atomic column, chief amongst which is the column position. Neural networks…

Despite tremendous progress over the past decade, deep learning methods generally fall short of human-level systematic generalization. It has been argued that explicitly capturing the underlying structure of data should allow connectionist…

Deep learning is a topic of considerable current interest. The availability of massive data collections and powerful software resources has led to an impressive amount of results in many application areas that reveal essential but hidden…

Efficient and scalable non-parametric or semi-parametric regression analysis and density estimation are of crucial importance to the fields of statistics and machine learning. However, available methods are limited in their ability to…

Modification of physical properties of materials and design of materials with on-demand characteristics is at the heart of modern technology. Rare application relies on pure materials--most devices and technologies require careful design of…

In practice, it is very demanding and sometimes impossible to collect datasets of tagged data large enough to successfully train a machine learning model, and one possible solution to this problem is transfer learning. This study aims to…

Proposing new materials by atom substitution based on periodic table similarity is a conventional strategy of searching for materials with desired property. We introduce a machine learning frame work that promotes this paradigm to be…

Recent research in feature learning has been extended to sequence data, where each instance consists of a sequence of heterogeneous items with a variable length. However, in many real-world applications, the data exists in the form of…