Related papers: Programming an interpreter using molecular dynamic…
Interpretability can be critical for the safe and responsible use of machine learning models in high-stakes applications. So far, evolutionary computation (EC), in particular in the form of genetic programming (GP), represents a key enabler…
Development of computer technology in chemistry, bring many application of chemistry. Not only the application to visualize the structure of molecule but also to molecular dynamics simulation. One of them is Gromacs. Gromacs is an example…
Transformer training systems are built around dense linear algebra, yet a nontrivial fraction of end-to-end time is spent on surrounding memory-bound operators. Normalization, activations, residual updates, reductions, and related…
A partial combinatory algebra (PCA) is a set equipped with a partial binary operation that models a notion of computability. This paper studies a generalization of PCAs, introduced by W. Stekelenburg, where a PCA is not a set but an object…
In molecular dynamics (MD), systems are molecules made up of atoms, and the aim is to determine their evolution over time. MD is based on a numerical resolution algorithm, whose role is to apply the forces generated by the various…
Graphs are central to the chemical sciences, providing a natural language to describe molecules, proteins, reactions, and industrial processes. They capture interactions and structures that underpin materials, biology, and medicine. This…
Operator learning aims to discover properties of an underlying dynamical system or partial differential equation (PDE) from data. Here, we present a step-by-step guide to operator learning. We explain the types of problems and PDEs amenable…
Logic programming is a powerful paradigm for programming autonomous agents in dynamic domains, as witnessed by languages such as Golog and Flux. In this work we present ALPprolog, an expressive, yet efficient, logic programming language for…
SYNTAGMA is a rule-based parsing system, structured on two levels: a general parsing engine and a language specific grammar. The parsing engine is a language independent program, while grammar and language specific rules and resources are…
Genetic algorithm (GA) is a stochastic metaheuristic process consisting on the evolution of a population of candidate solutions for a given optimization problem. By extension, multipopulation genetic algorithm (MPGA) aims for efficiency by…
In this paper we make some considerations about using a dynamic geometry software for teaching history of mathematica at university level. After a short introduction to the software GeoGebra, we discuss four activities. The first is an…
Abstraction is a fundamental tool for reasoning about complex systems. Program abstraction has been utilized to great effect for analyzing deterministic programs. At the heart of program abstraction is the relationship between a concrete…
The coordination modelling language Paradigm addresses collaboration between components in terms of dynamic constraints. Within a Paradigm model, component dynamics are consistently specified at a detailed and a global level of abstraction.…
The Dynamical Graph Grammar (DGG) formalism can describe complex system dynamics with graphs that are mapped into a master equation. An exact stochastic simulation algorithm may be used, but it is slow for large systems. To overcome this…
To simultaneously address the rising need of expressing uncertainties in deep learning models along with producing model outputs which are consistent with the known scientific knowledge, we propose a novel physics-guided architecture (PGA)…
The article presents a new approach to euclidean plane geometry based on projective geometric algebra (PGA). It is designed for anyone with an interest in plane geometry, or who wishes to familiarize themselves with PGA. After a brief…
We introduce a new application for inductive logic programming: learning the semantics of programming languages from example evaluations. In this short paper, we explored a simplified task in this domain using the Metagol meta-interpretive…
In previous work we described how the process algebra based language PSF can be used in software engineering, using the ToolBus, a coordination architecture also based on process algebra, as implementation model. We also described this…
In many CAD-based applications, complex geometries are defined by a high number of design parameters. This leads to high-dimensional design spaces that are challenging for downstream engineering processes like simulations, optimization, and…
We have developed PGPG (Pipeline Generator for Programmable GRAPE), a software which generates the low-level design of the pipeline processor and communication software for FPGA-based computing engines (FBCEs). An FBCE typically consists of…