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Discovering new drug molecules is a pivotal yet challenging process due to the near-infinitely large chemical space and notorious demands on time and resources. Numerous generative models have recently been introduced to accelerate the drug…
A fundamental research goal for Explainable AI (XAI) is to build models that are capable of reasoning through the generation of natural language explanations. However, the methodologies to design and evaluate explanation-based inference…
We present a novel approach to construction of a formal semantics for a programming language. Our approach, using a parametric denotational semantics, allows the semantics to be easily extended to support new language features, and…
Grammatic is a tool for grammar definition and manipulation aimed to improve modularity and reuse of grammars and related development artifacts. It is independent from parsing technology and any other details of target system…
We propose a novel approach to program synthesis, focusing on synthesizing database queries. At a high level, our proposed algorithm takes as input a sketch with soft constraints encoding user intent, and then iteratively interacts with the…
We argue that existing definitions of interpretability are not actionable in that they fail to inform users about general, sound, and robust interpretable model design. This makes current interpretability research fundamentally ill-posed.…
Motivated by questions from program transformations, eight notions of isomorphisms between term rewriting systems are defined, analysed, and classified. The notions include global isomorphisms, where the renaming of variables and function…
Reaction-diffusion systems offer a powerful framework for understanding self-organized patterns in biological systems, yet controlling these patterns remains a significant challenge. As a consequence, we present a rigorous framework of…
This note clarifies the concept of syntax and semantics and their relationships. Today, a lot of confusion arises from the fact that the word "semantics" is used in different meanings. We discuss a general approach at defining semantics…
Relational databases play an important role in business, science, and more. However, many users cannot fully unleash the analytical power of relational databases, because they are not familiar with database languages such as SQL. Many…
The scattering of electromagnetic waves by resonant systems is determined by the excitation of quasinormal modes (QNMs), i.e., the eigenmodes of the system. This Review addresses three fundamental concepts in relation with the…
Complex systems are composed of many particles or agents that move and interact with one another. The underlying mathematical framework to model many of these systems must incorporate the spatial transport of particles and their…
A microscopic calculation of reaction cross sections for nucleon-nucleus scattering has been performed by explicitly coupling the elastic channel to all particle-hole excitations in the target and one-nucleon pickup channels. The…
Reaction diffusion systems describe the behaviour of dynamic, interacting, particulate systems. Quantum stochastic processes generalise Brownian motion and Poisson processes, having operator valued It\^{o} calculus machinery. Here it is…
Chemical reaction mechanisms are the foundation of how chemists evaluate reactivity and feasibility, yet current Computer-Assisted Synthesis Planning (CASP) systems operate without this mechanistic reasoning. We introduce a computational…
In this work, we present an application of Locally Interpretable Machine-Agnostic Explanations to 2-D chemical structures. Using this framework we are able to provide a structural interpretation for an existing black-box model for…
This paper is centered on using chemical reaction as a computational metaphor for simultaneously solving problems. An artificial chemical reactor that can simultaneously solve instances of three unrelated problems was created. The reactor…
Starting from a microscopic approach, we develop a covariant formalism to describe a set of interacting gases. For that purpose, we model the collision term entering the Boltzmann equation for a class of interactions and then integrate this…
The need for systems to explain behavior to users has become more evident with the rise of complex technology like machine learning or self-adaptation. In general, the need for an explanation arises when the behavior of a system does not…
Notions of guardedness serve to delineate admissible recursive definitions in various settings in a compositional manner. In recent work, we have introduced an axiomatic notion of guardedness in symmetric monoidal categories, which serves…