Related papers: MESS: Modern Electronic Structure Simulations
The development of high-quality text embeddings is increasingly drifting toward an exclusionary future, defined by three critical barriers: prohibitive computational costs, a narrow linguistic focus that neglects most of the world's…
This volume contains the proceedings of MARS 2024, the sixth workshop on Models for Formal Analysis of Real Systems, held as part of ETAPS 2024, the European Joint Conferences on Theory and Practice of Software. The MARS workshops bring…
This review describes recent advances by the authors and others on the topic of incorporating experimental data into molecular simulations through maximum entropy methods. Methods which incorporate experimental data improve accuracy in…
The introduction of machine learning (ML) components in software projects has created the need for software engineers to collaborate with data scientists and other specialists. While collaboration can always be challenging, ML introduces…
Machine learning (ML) methods are being used in almost every conceivable area of electronic structure theory and molecular simulation. In particular, ML has become firmly established in the construction of high-dimensional interatomic…
A physical simulation engine (PSE) is a software system that simulates physical environments and objects. Modern PSEs feature both forward and backward simulations, where the forward phase predicts the behavior of a simulated system, and…
Scanning transmission electron microscopy (STEM) has advanced rapidly in the last decade thanks to the ability to correct the major aberrations of the probe forming lens. Now atomic-sized beams are routine, even at accelerating voltages as…
Particle physics has an ambitious and broad global experimental programme for the coming decades. Large investments in building new facilities are already underway or under consideration. Scaling the present processing power and data…
We introduce JAX MD, a software package for performing differentiable physics simulations with a focus on molecular dynamics. JAX MD includes a number of physics simulation environments, as well as interaction potentials and neural networks…
Large-scale modelling of three-dimensional controlled-source electromagnetic (CSEM) surveys used to be feasible only for large companies and research consortia. This has changed over the last few years, and today there exists a selection of…
The International Workshop on Engineering Safety and Security Systems (ESSS) aims at contributing to the challenge of constructing reliable and secure systems. The workshop covers areas such as formal specification, type checking, model…
Machine learning (ML) provides a broad spectrum of tools and architectures that enable the transformation of data from simulations and experiments into useful and explainable science, thereby augmenting domain knowledge. Furthermore,…
Recent studies on large language models (LLMs) and large multimodal models (LMMs) have demonstrated promising skills in various domains including science and mathematics. However, their capability in more challenging and real-world related…
The application of Machine Learning (ML) in Electronic Design Automation (EDA) for Very Large-Scale Integration (VLSI) design has garnered significant research attention. Despite the requirement for extensive datasets to build effective ML…
Software Engineering (SE) research involving the use of Large Language Models (LLMs) has introduced several new challenges related to rigour in benchmarking, contamination, replicability, and sustainability. In this paper, we invite the…
Scientific discovery evolves from the experimental, through the theoretical and computational, to the current data-intensive paradigm. Materials science is no exception, especially for computational materials science. In recent years, great…
The Active Matter Evaluation Package (AMEP) is a Python library for analyzing simulation data of particle-based and continuum simulations. It provides a powerful and simple interface for handling large data sets and for calculating and…
Increased demands in the field of scientific computation require that algorithms be more efficiently implemented. Maintaining correctness in addition to efficiency is a challenge that software engineers in the field have to face. In this…
With the rapidly increasing complexity of modern chips, hardware engineers are required to invest more effort in tasks such as circuit design, verification, and physical implementation. These workflows often involve continuous…
Pre-trained on extensive text and image corpora, current Multi-Modal Large Language Models (MLLM) have shown strong capabilities in general visual reasoning tasks. However, their performance is still lacking in physical domains that require…