相关论文: Artificial chemistry experiments with chemlambda, …
Large graphs can be found in a wide array of scientific fields ranging from sociology and biology to scientometrics and computer science. Their analysis is by no means a trivial task due to their sheer size and complex structure. Such…
Knowledge graphs (KGs) are powerful tools for modelling complex, multi-relational data and supporting hypothesis generation, particularly in applications like drug repurposing. However, for predictive methods to gain acceptance as credible…
We address a fundamental problem in chemistry known as chemical reaction product prediction. Our main insight is that the input reactant and reagent molecules can be jointly represented as a graph, and the process of generating product…
A quantum graph $\mathcal{G}$ housed by a matrix algebra $M_n$ can be encoded as an operator system $\mathcal S=\mathcal{S}_{\mathcal{G}}\le M_n$. There are two sensible notions of quantum automorphism group for any such:…
Recently, a novel two-phase framework named mol-infer for inference of chemical compounds with prescribed abstract structures and desired property values has been proposed. The framework mol-infer is primarily based on using mixed integer…
Quantum graphity is a background independent model for emergent locality, spatial geometry and matter. The states of the system correspond to dynamical graphs on N vertices. At high energy, the graph describing the system is highly…
Doped graphene sheets are pseudochiral two-dimensional Fermi liquids with abnormal electron-electron interaction physics. We address graphene's Fermi liquid properties quantitatively using a microscopic random-phase-approximation theory and…
Variational methods offer a highly promising route to exploiting quantum computers for chemistry tasks. Here we employ methods described in a sister paper to the present report, entitled ab initio machine synthesis of quantum circuits, in…
Knowledge Graphs (KG) provide us with a structured, flexible, transparent, cross-system, and collaborative way of organizing our knowledge and data across various domains in society and industrial as well as scientific disciplines. KGs…
Large language models (LLMs) have shown promise in table Question Answering (Table QA). However, extending these capabilities to multi-table QA remains challenging due to unreliable schema linking across complex tables. Existing methods…
Given graphs as input, Graph Neural Networks (GNNs) support the inference of nodes, edges, attributes, or graph properties. Graph Rewriting investigates the rule-based manipulation of graphs to model complex graph transformations. We…
The construction of a reaction network containing all relevant intermediates and elementary reactions is necessary for the accurate description of chemical processes. In the case of a complex chemical reaction (involving, for instance, many…
Chemical systems are traditionally described by lists of species, reactions, and externally imposed kinetic laws, a framework that lacks an intrinsic algebraic structure governing how transformations compose. We propose an axiomatic…
Do algorithms for drawing graphs pass the Turing Test? That is, are their outputs indistinguishable from graphs drawn by humans? We address this question through a human-centred experiment, focusing on `small' graphs, of a size for which it…
Chemical synthesis, as a foundational methodology in the creation of transformative molecules, exerts substantial influence across diverse sectors from life sciences to materials and energy. Current chemical synthesis practices emphasize…
We present a multimodal search tool that facilitates retrieval of chemical reactions, molecular structures, and associated text from scientific literature. Queries may combine molecular diagrams, textual descriptions, and reaction data,…
We introduce an explorative active learning (AL) algorithm based on Gaussian process regression and marginalized graph kernel (GPR-MGK) to explore chemical space with minimum cost. Using high-throughput molecular dynamics simulation to…
Replication of DNA and synthesis of proteins are studied from the view-point of quantum database search. Identification of a base-pairing with a quantum query gives a natural (and first ever) explanation of why living organisms have 4…
Typical arguments for results like Kleene's Second Recursion Theorem and the existence of self-writing computer programs bear the fingerprints of equational reasoning and combinatory logic. In fact, the connection of combinatory logic and…
In recent years, conventional chemistry techniques have faced significant challenges due to their inherent limitations, struggling to cope with the increasing complexity and volume of data generated in contemporary research endeavors.…