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Large Atomistic Models (LAMs) have undergone remarkable progress recently, emerging as universal or fundamental representations of the potential energy surface defined by the first-principles calculations of atomistic systems. However, our…

Cryo-electron microscopy can now routinely deliver atomic resolution structures for a variety of biological systems. The relevance and value of these structures is directly related to their ability to help rationalize experimental…

Computational devices combining two or more different parts, one controlling the operation of the other, for example, derive their power from the interaction, in addition to the capabilities of the parts. Non-classical computation has…

Water resource management is of crucial societal and economic importance, requiring a strong capacity for anticipating environmental change. Progress in physical process knowledge, numerical methods and computational power, allows us to…

The development of tailored materials for specific applications is an active field of research in chemistry, material science and drug discovery. The number of possible molecules that can be obtained from a set of atomic species grow…

We introduce Texar, an open-source toolkit aiming to support the broad set of text generation tasks that transform any inputs into natural language, such as machine translation, summarization, dialog, content manipulation, and so forth.…

Accurate models for open quantum systems -- quantum states that have non-trivial interactions with their environment -- may aid in the advancement of a diverse array of fields, including quantum computation, informatics, and the prediction…

Due to the complex specifications of current electronic systems, design decisions need to be explored automatically. However, the exploration process is a complex task given the plethora of design choices such as the selection of…

Block-structured adaptive mesh refinement (AMR) provides the basis for the temporal and spatial discretization strategy for a number of ECP applications in the areas of accelerator design, additive manufacturing, astrophysics, combustion,…

Scientific foundation models hold great promise for advancing nuclear and particle physics by improving analysis precision and accelerating discovery. Yet, progress in this field is often limited by the lack of openly available large scale…

The simulation of open molecular systems requires explicit or implicit reservoirs of energy and particles. Whereas full atomistic resolution is desired in the region of interest, there is some freedom in the implementation of the…

This position paper argues for the importance of open small AI models in creative independence for interactive art practices. Deployable locally, these models offer artists vital control over infrastructure and code, unlike dominant large,…

In this work, we have developed a multiscale computational algorithm to couple finite element method with an open source molecular dynamics code --- the Large scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) --- to perform…

Robotics poses a challenge for software engineering as the vast numbers of different robot platforms impose different requirements on robot control architectures. The platform dependent development of robotic applications impedes…

The Open Databases Integration for Materials Design (OPTIMADE) consortium has designed a universal application programming interface (API) to make materials databases accessible and interoperable. We outline the first stable release of the…

Volumetric crystal structure indexing and orientation mapping are key data processing steps for virtually any quantitative study of spatial correlations between the local chemistry and the microstructure of a material. For electron and…

Coupled-cluster theory is a powerful tool for first-principles calculations of atomic nuclei, enabling accurate predictions of nuclear observables across the Segr\`e chart. While coupled-cluster computations are especially efficient at…

Crystal Toolkit is an open source tool for viewing, analyzing and transforming crystal structures, molecules and other common forms of materials science data in an interactive way. It is intended to help beginners rapidly develop web-based…

We present chemlambda (or the chemical concrete machine), an artificial chemistry with the following properties: (a) is Turing complete, (b) has a model of decentralized, distributed computing associated to it, (c) works at the level of…

Molecular dynamics is widely used to study various phenomena, such as diffusion, shock wave propagation, and plasma dynamics. A wide range of software packages supports the expanding scope of molecular dynamics applications. However, the…