相关论文: Transition1x -- a Dataset for Building Generalizab…

This letter presents a novel approach for identifying uncorrelated atomic configurations from extensive data sets with a non-standard neural network workflow known as random network distillation (RND) for training machine-learned…

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…

Training mixed-domain translation models is a complex task that demands tailored architectures and costly data preparation techniques. In this work, we leverage federated learning (FL) in order to tackle the problem. Our investigation…

In this paper we consider the machine learning (ML) task of predicting tipping point transitions and long-term post-tipping-point behavior associated with the time evolution of an unknown (or partially unknown), non-stationary, potentially…

The rational tailoring of transition metal complexes is necessary to address outstanding challenges in energy utilization and storage. Heterobimetallic transition metal complexes that exhibit metal-metal bonding in stacked "double decker"…

Transformers, the standard implementation for large language models (LLMs), typically consist of tens to hundreds of discrete layers. While more layers can lead to better performance, this approach has been challenged as far from efficient,…

Decision Transformer (DT), a trajectory modelling method, has shown competitive performance compared to traditional offline reinforcement learning (RL) approaches on various classic control tasks. However, it struggles to learn optimal…

Disordered elemental semiconductors, most notably a-C and a-Si, are ubiquitous in a myriad of different applications. These exploit their unique mechanical and electronic properties. In the past couple of decades, density functional theory…

High-throughput approximations of quantum mechanics calculations and combinatorial experiments have been traditionally used to reduce the search space of possible molecules, drugs and materials. However, the interplay of structural and…

A dataset of 35,608 materials with their topological properties is constructed by combining the density functional theory (DFT) results of Materiae and the Topological Materials Database. Thanks to this, machine-learning approaches are…

Despite the growing application of Large Language Models (LLMs) to theoretical physics, there is little academic exploration into how domain-specific physics reasoning ability develops while training these models. To investigate this, we…

Phase change materials are exploited in several enabling technologies such as storage class memories, neuromorphic devices and memories embedded in microcontrollers. A key functional property for these applications is the fast crystal…

Despite their importance in a wide variety of applications, the estimation of ionization cross sections for large molecules continues to present challenges for both experiment and theory. Machine learning algorithms have been shown to be an…

Pre-trained machine learning (ML) models have shown great performance for a wide range of applications, in particular in natural language processing (NLP) and computer vision (CV). Here, we study how pre-training could be used for…

Identifying phase transitions and classifying phases of matter is central to understanding the properties and behavior of a broad range of material systems. In recent years, machine-learning (ML) techniques have been successfully applied to…

Molecular dynamics (MD) is a powerful tool for exploring the behavior of atomistic systems, but its reliance on sequential numerical integration limits simulation efficiency. We present a novel neural network architecture, MDtrajNet, and a…

We provide an overview of high dimensional dynamical systems driven by random matrices, focusing on applications to simple models of learning and generalization in machine learning theory. Using both cavity method arguments and path…

Obtaining the exciton dynamics of large photosynthetic complexes by using mixed quantum mechanics/molecular mechanics (QM/MM) is computationally demanding. We propose a machine learning technique, multi-layer perceptrons, as a tool to…

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…

Classical force fields (FF) based on machine learning (ML) methods show great potential for large scale simulations of materials. MLFFs have hitherto largely been designed and fitted for specific systems and are not usually transferable to…