相关论文: Representing catalytic mechanisms with rule compos…

Representing molecular structures effectively in chemistry remains a challenging task. Language models and graph-based models are extensively utilized within this domain, consistently achieving state-of-the-art results across an array of…

Chemical kinetic mechanisms can be represented by sets of elementary reactions that are easily translated into mathematical terms using physicochemical relationships. The schematic representation of reactions captures the interactions…

The study of cellular signalling pathways and their deregulation in disease states, such as cancer, is a large and extremely complex task. Indeed, these systems involve many parts and processes but are studied piecewise and their…

The analysis of the structure of chemical reaction networks is crucial for a better understanding of chemical processes. Such networks are well described as hypergraphs. However, due to the available methods, analyses regarding network…

A monolithic process is a single recursive equation with data parameters, which only uses non-determinism, action prefixing, and recursion. We present a technique that decomposes such a monolithic process into multiple processes where each…

Predicting enzyme-substrate interactions has long been a fundamental problem in biochemistry and metabolic engineering. While existing methods could leverage databases of expert-curated enzyme-substrate pairs for models to learn from known…

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…

Referring expression comprehension aims to locate the object instance described by a natural language referring expression in an image. This task is compositional and inherently requires visual reasoning on top of the relationships among…

A graph theoretic approach is proposed for object shape representation in a hierarchical compositional architecture called Compositional Hierarchy of Parts (CHOP). In the proposed approach, vocabulary learning is performed using a hybrid…

We propose a new approach for modelling the process of RNA folding as a graph transformation guided by the global value of free energy. Since the folding process evolves towards a configuration in which the free energy is minimal, the…

Rapid discovery of new reactions and molecules in recent years has been facilitated by the advancements in high throughput screening, accessibility to a much more complex chemical design space, and the development of accurate molecular…

Compared to top-down coarse-grained (CG) models, bottom-up approaches are capable of offering higher structural fidelity. This fidelity results from the tight link to a higher-resolution reference, making the CG model chemically specific.…

Chemical reaction networks (CRNs) exhibit complex dynamics governed by their underlying network structure. In this paper, we propose a novel approach to study the dynamics of CRNs by representing them on species graphs (S-graphs). By…

One of the most appealing aspects of machine learning for material design is its high throughput exploration of chemical spaces, but to reach the ceiling of ML-aided exploration, more than current model architectures and processing…

Reasoning, the ability to logically draw conclusions from existing knowledge, is a hallmark of human. Together with perception, they constitute the two major themes of artificial intelligence. While deep learning has pushed the limit of…

In this paper an algorithm is given to determine all possible structurally different linearly conjugate realizations of a given kinetic polynomial system. The solution is based on the iterative search for constrained dense realizations…

Recent advances in the integration of deep learning with automated theorem proving have centered around the representation of logical formulae as inputs to deep learning systems. In particular, there has been a growing interest in adapting…

Theoretical studies on chemical reaction mechanisms have been crucial in organic chemistry. Traditionally, calculating the manually constructed molecular conformations of transition states for chemical reactions using quantum chemical…

This paper proposes an optimization-based framework for the analysis of multiperiod directed multihypergraphs aimed at identifying self-amplifying structures that sustain endogenous growth in complex systems. The approach captures the…

We propose a unified framework that allows for the full mechanistic reconstruction of chemical reaction networks (CRNs) from concentration data. The framework utilizes an integral formulation of the differential equations governing the…