相关论文: Neural Networks Potential from the Bispectrum Comp…

We develop a high-dimensional neural network potential (NNP) to describe the structural and energetic properties of borophene deposited on silver. This NNP has the accuracy of DFT calculations while achieving computational speedups of…

Current nanofriction experiments on crystals, both tip-on-surface and surface-on-surface, provide force traces as their sole output, typically exhibiting atomic size stick-slip oscillations. Physically interpreting these traces is a task…

Machine learning (ML) entered the field of computational micromagnetics only recently. The main objective of these new approaches is the automatization of solutions of parameter-dependent problems in micromagnetism such as fast response…

We introduce AceFF, a pre-trained machine learning interatomic potential (MLIP) optimized for small molecule drug discovery. While MLIPs have emerged as efficient alternatives to Density Functional Theory (DFT), generalizability across…

Machine Learning techniques can be used to represent high-dimensional potential energy surfaces for reactive chemical systems. Two such methods are based on a reproducing kernel Hilbert space representation or on deep neural networks. They…

Neural networks have been shown to frequently fail to learn critical safety and correctness properties purely from data, highlighting the need for training methods that directly integrate logical specifications. While adversarial training…

Metal-organic frameworks (MOFs) are highly interesting and tunable materials. By incorporating spatial defects into their atomic structure, MOFs can be finetuned to exhibit precise chemical functionalities, extending their applicability in…

Machine learning interatomic potentials (MLIPs) based on a large dataset obtained by density functional theory (DFT) calculation have been developed recently. This study gives both conceptual and practical bases for the high accuracy of…

Molecular representations fundamentally shape how machine learning systems reason about molecular structure and physical properties. Most existing approaches adopt a discrete pipeline: molecules are encoded as sequences, graphs, or point…

Conditional Random Rields (CRF) have been widely applied in image segmentations. While most studies rely on hand-crafted features, we here propose to exploit a pre-trained large convolutional neural network (CNN) to generate deep features…

Large-scale atomistic computer simulations of materials rely on interatomic potentials providing computationally efficient predictions of energy and Newtonian forces. Traditional potentials have served in this capacity for over three…

Electronic structure methods offer in principle accurate predictions of molecular properties, however, their applicability is limited by computational costs. Empirical methods are cheaper, but come with inherent approximations and are…

The scope of research in the domain of activation functions remains limited and centered around improving the ease of optimization or generalization quality of neural networks (NNs). However, to develop a deeper understanding of deep…

In this work, we present a highly accurate spectral neighbor analysis potential (SNAP) model for molybdenum (Mo) developed through the rigorous application of machine learning techniques on large materials data sets. Despite Mo's importance…

Likelihood ratios are used for a variety of applications in particle physics data analysis, including parameter estimation, unfolding, and anomaly detection. When the data are high-dimensional, neural networks provide an effective tools for…

Supervised learning with deep models has tremendous potential for applications in materials science. Recently, graph neural networks have been used in this context, drawing direct inspiration from models for molecules. However, materials…

We develop a method combining machine learning (ML) and density functional theory (DFT) to predict low-energy polymorphs by introducing physics-guided descriptors based on structural distortion modes. We systematically generate crystal…

Convolutional neural networks are increasingly being used to analyze and classify material microstructures, motivated by the possibility that they will be able to identify relevant microstructural features more efficiently and impartially…

We introduce Flexible Cutoff Learning (FCL), a method for training machine learning interatomic potentials (MLIPs) whose cutoff radii can be adjusted after training. Unlike conventional MLIPs that fix the cutoff radius during training, FCL…

In the field of chemistry, the objective is to create novel molecules with desired properties, facilitating accurate property predictions for applications such as material design and drug screening. However, existing graph deep learning…