相关论文: Physically Interpretable Interatomic Potentials vi…

Machine learning methods have nowadays become easy-to-use tools for constructing high-dimensional interatomic potentials with ab initio accuracy. Although machine learned interatomic potentials are generally orders of magnitude faster than…

Interpreting the impedance response of perovskite solar cells (PSCs) is challenging due to the complex coupling of ionic and electronic motion. While drift-diffusion (DD) modelling is a reliable method, its mathematical complexity makes…

We present a novel approach to modeling the ground state mass of atomic nuclei based directly on a probabilistic neural network constrained by relevant physics. Our Physically Interpretable Machine Learning (PIML) approach incorporates…

Traditional energy-based learning models associate a single energy metric to each configuration of variables involved in the underlying optimization process. Such models associate the lowest energy state to the optimal configuration of…

Weight Space Learning (WSL), which frames neural network weights as a data modality, is an emerging field with potential for tasks like meta-learning or transfer learning. Particularly, Implicit Neural Representations (INRs) provide a…

Computational fluid dynamics (CFD) analysis is widely used in engineering. Although CFD calculations are accurate, the computational cost associated with complex systems makes it difficult to obtain empirical equations between system…

Learning effective representations in image-based environments is crucial for sample efficient Reinforcement Learning (RL). Unfortunately, in RL, representation learning is confounded with the exploratory experience of the agent -- learning…

Large Language Models (LLMs) exhibit persistent logical failures in complex reasoning due to the lack of an internal axiomatic framework. We propose Mathesis, a neuro-symbolic architecture that encodes mathematical states as higher-order…

Machine learning has revolutionized the high-dimensional representations for molecular properties such as potential energy. However, there are scarce machine learning models targeting tensorial properties, which are rotationally covariant.…

Form a pure mathematical point of view, common functional forms representing different physical phenomena can be defined. For example, rates of chemical reactions, diffusion and heat transfer are all governed by exponential-type…

We explore the possibility for the reconstruction of the generative physical models describing interactions between atomic units in solids from observational electron microscopy data. Here, scanning transmission electron microscopy (STEM)…

We briefly summarize the kernel regression approach, as used recently in materials modelling, to fitting functions, particularly potential energy surfaces, and highlight how the linear algebra framework can be used to both predict and train…

Foundation models, large machine learning models trained on broad, multimodal datasets, have been gaining increasing attention in scientific applications due to their strong performance on diverse downstream tasks. Large Language Models…

Semantic communication (SemCom) is an emerging paradigm that leverages semantic-level understanding to improve communication efficiency, particularly in resource-constrained scenarios. However, existing SemCom systems often overlook diverse…

Machine learning models have become firmly established across all scientific fields. Extracting features from data and making inferences based on them with neural network models often yields high accuracy; however, this approach has several…

Symbolic regression (SR) is the task of learning a model of data in the form of a mathematical expression. By their nature, SR models have the potential to be accurate and human-interpretable at the same time. Unfortunately, finding such…

Symbolic regression plays a crucial role in modern scientific research thanks to its capability of discovering concise and interpretable mathematical expressions from data. A key challenge lies in the search for parsimonious and…

Due largely to challenges associated with physical interpretability of machine learning (ML) methods, and because model interpretability is key to credibility in management applications, many scientists and practitioners are hesitant to…

Reactive force fields for molecular dynamics have enabled a wide range of studies in numerous material classes. These force fields are computationally inexpensive as compared to electronic structure calculations and allow for simulations of…

The discovery of constitutive laws for complex materials has historically faced a dichotomy between high-fidelity data-driven approaches, which demand prohibitive full-field experimental data, and traditional engineering fitting, which…