Related papers: Chemputer and Chemputation -- A Universal Chemical…
Many different definitions of computational universality for various types of dynamical systems have flourished since Turing's work. We propose a general definition of universality that applies to arbitrary discrete time symbolic dynamical…
Over the last decade, Quantum Computing hardware has rapidly developed and become a very intriguing, promising, and active research field among scientists worldwide. To achieve the desired quantum functionalities, quantum algorithms require…
Universal compilation is a training process that compiles a trainable unitary into a target unitary and it serves vast potential applications from quantum dynamic simulations to optimal circuits with deep-compressing, device benchmarking,…
To scrutinize notions of computation and time complexity, we introduce and formally define an interactive model for computation that we call it the \emph{computation environment}. A computation environment consists of two main parts: i) a…
Machine learning (ML) is increasingly becoming a common tool in computational chemistry. At the same time, the rapid development of ML methods requires a flexible software framework for designing custom workflows. MLatom 3 is a program…
This paper presents the definition and implementation of a quantum computer architecture to enable creating a new computational device - a quantum computer as an accelerator In this paper, we present explicitly the idea of a quantum…
This paper introduces ChemGen, a software package that uses code generation to integrate multispecies thermodynamics and chemical kinetics into C+-based computational physics codes. ChemGen aims to make chemical kinetics more accessible in…
Computer algorithms are written with the intent that when run they perform a useful function. Typically any information obtained is unknown until the algorithm is run. However, if the behavior of an algorithm can be fully described by…
A catalysis state is a quantum state that is used to make some desired operation possible or more efficient, while not being consumed in the process. Recent years have seen catalysis used in state-of-the-art protocols for implementing magic…
Quantum computation promises applications that are thought to be impossible with classical computation. To realize practical quantum computation, the following three properties will be necessary: universality, scalability, and…
Retrosynthesis prediction is fundamental to drug discovery and chemical synthesis, requiring the identification of reactants that can produce a target molecule. Current template-free methods struggle to capture the structural invariance…
Computational memory (CM) is a promising approach for accelerating inference on neural networks (NN) by using enhanced memories that, in addition to storing data, allow computations on them. One of the main challenges of this approach is…
Deutsch, Feynman, and Manin viewed quantum computing as a kind of universal physical simulation procedure. Much of the writing about quantum Turing machines has shown how these machines can simulate an arbitrary unitary transformation on a…
This paper presents a method for synthesizing a reactive program which coordinates the actions of a group of other reactive programs, so that the combined system satisfies a temporal specification of its desired long-term behavior.…
Chaitin's work, in its depth and breadth, encompasses many areas of scientific and philosophical interest. It helped establish the accepted mathematical concept of randomness, which in turn is the basis of tools that I have developed to…
Coherent-state quantum process tomography (csQPT) is a method of completely characterizing a quantum-optical "black box" by probing it with coherent states and performing homodyne measurements on the output [M. Lobino et al, Science 322,…
Owing to the computational complexity of electronic structure algorithms running on classical digital computers, the range of molecular systems amenable to simulation remains tightly circumscribed even after many decades of work. Quantum…
Generalized sampling is a recently developed linear framework for sampling and reconstruction in separable Hilbert spaces. It allows one to recover any element in any finite-dimensional subspace given finitely many of its samples with…
Reactive synthesis is the task of automatically deriving a correct implementation from a specification. It is a promising technique for the development of verified programs and hardware. Despite recent advances in terms of algorithms and…
Computation is commonly defined as the execution of abstract algorithms over symbolic representations, with physical systems treated as substrates that realise predefined operations. While effective for engineered machines, this separation…