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When humans conceive how to perform a particular task, they do so hierarchically: splitting higher-level tasks into smaller sub-tasks. However, in the literature on natural language (NL) command of situated agents, most works have treated…
The use of reconfigurable computing, and FPGAs in particular, to accelerate computational kernels has the potential to be of great benefit to scientific codes and the HPC community in general. However, whilst recent advanced in FPGA tooling…
Thermodynamics (in concert with its sister discipline, statistical physics) can be regarded as a data reduction scheme based on partitioning a total system into a subsystem and a bath that weakly interact with each other. The ubiquity and…
The true power of computational research typically can lay in either what it accomplishes or what it enables others to accomplish. In this work, both avenues are simultaneously embraced across several distinct efforts existing at three…
Connectivity and layout of underlying networks largely determine the behavior of many environments. For example, transportation networks determine the flow of traffic in cities, or maps determine the difficulty and flow in games. Designing…
The interfaces between metal electrodes and liquid electrolytes are prototypical in electrochemistry. That is why it is crucial to have a molecular and dynamical understating of such interfaces for both electrical properties and chemical…
Under suitable assumptions, the dynamic behaviour of a chemical reaction network is governed by an autonomous set of polynomial ordinary differential equations over continuous variables representing the concentrations of the reactant…
Chemputation reframes synthesis as the programmable execution of reaction code on a universally re-configurable hardware graph. Here we prove that a chemputer equipped with a finite, but extensible, set of reagents, catalysts and process…
In many scientific fields, there is an interest in understanding the way in which complex chemical networks evolve. The chemical networks which researchers focus upon, have become increasingly complex and this has motivated the development…
Virtualization is the abstraction of details. Algorithms and programming languages provide abstraction, too. Virtualization of hardware and embedded systems is becoming more and more important in heterogeneous environments and networks,…
Analyzing synthesis pathways for target molecules in a chemical reaction network annotated with information on the kinetics of individual reactions is an area of active study. This work presents a computational methodology for searching for…
Machine-learning models in chemistry - when based on descriptors of atoms embedded within molecules - face essential challenges in transferring the quality of predictions of local electronic structures and their associated properties across…
Networked systems are systems of interconnected components, in which the dynamics of each component are influenced by the behavior of neighboring components. Examples of networked systems include biological networks, critical…
Quantum mechanical methods have been devised for the elucidation and clarification of reaction paths of chemical processes over decades. While they are typically deployed in routine calculations on systems for which some insights have…
Hierarchies are of fundamental interest in both stochastic optimal control and biological control due to their facilitation of a range of desirable computational traits in a control algorithm and the possibility that they may form a core…
We show that it is possible to learn protocols that effect fast and efficient state-to-state transformations in simulation models of active particles. By encoding the protocol in the form of a neural network we use evolutionary methods to…
Chemical kinetics plays an important role in governing the thermal evolution in reactive flows problems. The possible interactions between chemical species increase drastically with the number of species considered in the system. Various…
The rise and fall of artificial neural networks is well documented in the scientific literature of both computer science and computational chemistry. Yet almost two decades later, we are now seeing a resurgence of interest in deep learning,…
We introduce an alternative formulation of the exact stochastic simulation algorithm (SSA) for sampling trajectories of the chemical master equation for a well-stirred system of coupled chemical reactions. Our formulation is based on…
A novel algorithm for performing parallel, distributed computer simulations on the Internet using IP control messages is introduced. The algorithm employs carefully constructed ICMP packets which enable the required computations to be…