相关论文: Improving neural network predictions of material p…

Deep-learning density functional theory (DFT) shows great promise to significantly accelerate material discovery and potentially revolutionize materials research. However, current research in this field primarily relies on data-driven…

In this work we propose simple, effective and computationally efficient transfer learning approaches for structure-property relation predictions in the context of materials, with highly informative input from different modalities. As…

Graph neural networks trained on large crystal structure databases are extremely effective in replacing ab initio calculations in the discovery and characterization of materials. However, crystal structure datasets comprising millions of…

Transfer learning is a widely used method to build high performing computer vision models. In this paper, we study the efficacy of transfer learning by examining how the choice of data impacts performance. We find that more pre-training…

Modern deep neural network (DNN) systems are highly configurable with large a number of options that significantly affect their non-functional behavior, for example inference time and energy consumption. Performance models allow to…

Transfer learning allows us to train deep architectures requiring a large number of learned parameters, even if the amount of available data is limited, by leveraging existing models previously trained for another task. Here we explore the…

The marriage of density functional theory (DFT) and deep learning methods has the potential to revolutionize modern computational materials science. Here we develop a deep neural network approach to represent DFT Hamiltonian (DeepH) of…

The combination of deep learning and ab initio materials calculations is emerging as a trending frontier of materials science research, with deep-learning density functional theory (DFT) electronic structure being particularly promising. In…

Improving the predictive capability of molecular properties in ab initio simulations is essential for advanced material discovery. Despite recent progress making use of machine learning, utilizing deep neural networks to improve quantum…

Precise load forecasting in buildings could increase the bill savings potential and facilitate optimized strategies for power generation planning. With the rapid evolution of computer science, data-driven techniques, in particular the Deep…

The development of modern ab initio methods has rapidly increased our understanding of physics, chemistry and materials science. Unfortunately, intensive ab initio calculations are intractable for large and complex systems. On the other…

Overcoming the challenge of limited data availability within materials science is crucial for the broad-based applicability of machine learning within materials science. One pathway to overcome this limited data availability is to use the…

Accelerated discovery with machine learning (ML) has begun to provide the advances in efficiency needed to overcome the combinatorial challenge of computational materials design. Nevertheless, ML-accelerated discovery both inherits the…

A persistent challenge in machine learning for electronic-structure calculations is the sharp imbalance between abundant low-fidelity data like DFT or TDDFT results and the scarcity of high-fidelity data like many-body perturbation theory…

Material classification in natural settings is a challenge due to complex interplay of geometry, reflectance properties, and illumination. Previous work on material classification relies strongly on hand-engineered features of visual…

We present a deep learning-based method for propagating spatially-varying visual material attributes (e.g. texture maps or image stylizations) to larger samples of the same or similar materials. For training, we leverage images of the…

How do we transfer the relevant knowledge from ever larger foundation models into small, task-specific downstream models that can run at much lower costs? Standard transfer learning using pre-trained weights as the initialization transfers…

Ultrahigh lattice thermal conductivity materials hold great importance since they play a critical role in the thermal management of electronic and optical devices. Models using machine learning can search for materials with outstanding…

Machine learning promises to accelerate the material discovery by enabling high-throughput prediction of desirable macro-properties from atomic-level descriptors or structures. However, the limited data available about precise values of…

We introduce machine learning (ML) models that predict the electronic structure of materials across a wide temperature range. Our models employ neural networks and are trained on density functional theory (DFT) data. Unlike most other ML…