相关论文: The Open MatSci ML Toolkit: A Flexible Framework f…

As data science and machine learning methods are taking on an increasingly important role in the materials research community, there is a need for the development of machine learning software tools that are easy to use (even for nonexperts…

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…

Graph deep learning models, which incorporate a natural inductive bias for a collection of atoms, are of immense interest in materials science and chemistry. Here, we introduce the Materials Graph Library (MatGL), an open-source graph deep…

We propose MatSci ML, a novel benchmark for modeling MATerials SCIence using Machine Learning (MatSci ML) methods focused on solid-state materials with periodic crystal structures. Applying machine learning methods to solid-state materials…

Large Language Models (LLMs) create exciting possibilities for powerful language processing tools to accelerate research in materials science. While LLMs have great potential to accelerate materials understanding and discovery, they…

In this work we detail a novel open source library, called MMLSpark, that combines the flexible deep learning library Cognitive Toolkit, with the distributed computing framework Apache Spark. To achieve this, we have contributed Java…

In this paper we present MLaut (Machine Learning AUtomation Toolbox) for the python data science ecosystem. MLaut automates large-scale evaluation and benchmarking of machine learning algorithms on a large number of datasets. MLaut provides…

OpenML is an online platform for open science collaboration in machine learning, used to share datasets and results of machine learning experiments. In this paper we introduce OpenML-Python, a client API for Python, opening up the OpenML…

Information technology and data science development stimulate transformation in many fields of scientific knowledge. In recent years, a large number of specialized systems for information and knowledge management have been created in…

As the computational requirements for machine learning systems and the size and complexity of machine learning frameworks increases, essential framework innovation has become challenging. While computational needs have driven recent…

We present the Explabox: an open-source toolkit for transparent and responsible machine learning (ML) model development and usage. Explabox aids in achieving explainable, fair and robust models by employing a four-step strategy: explore,…

Large language models (LLMs) are increasingly applied to materials science questions, including literature comprehension, property prediction, materials discovery and alloy design. At the same time, a wide range of physics-based…

The thickness of 2D materials not only plays a crucial role in determining the performance of nanoelectronic and optoelectronic devices but also introduces complexities in predicting volume-dependent properties such as energy storage…

Computer simulation has become one of the most important tools in scientific research in many disciplines. Benefiting from the dynamical trajectories regulated by versatile interatomic interactions, various material properties can be…

The rapid evolution of artificial intelligence, particularly large language models, presents unprecedented opportunities for materials science research. We proposed and developed an AI materials scientist named MatPilot, which has shown…

Machine learning (ML) applications become increasingly common in many domains. ML systems to execute these workloads include numerical computing frameworks and libraries, ML algorithm libraries, and specialized systems for deep neural…

We introduce an open-source toolkit, i.e., the deep Self End-to-end Learning Framework (deepSELF), as a toolkit of deep self end-to-end learning framework for multi-modal signals. To the best of our knowledge, it is the first public toolkit…

Large language models (LLMs) are rapidly transforming materials science. This review examines recent LLM applications across the materials discovery pipeline, focusing on three key areas: mining scientific literature , predictive modelling,…

LightNet is a lightweight, versatile and purely Matlab-based deep learning framework. The idea underlying its design is to provide an easy-to-understand, easy-to-use and efficient computational platform for deep learning research. The…

Material scientists are increasingly adopting the use of machine learning (ML) for making potentially important decisions, such as, discovery, development, optimization, synthesis and characterization of materials. However, despite ML's…