相关论文: CompleteRXN: Toward Completing Open Chemical React…
Meta-analysis aggregates information across related studies to provide more reliable statistical inference and has been a vital tool for assessing the safety and efficacy of many high profile pharmaceutical products. A key challenge in…
We investigate the data exchange from relational databases to RDF graphs inspired by R2RML with the addition of target shape schemas. We study the problems of consistency i.e., checking that every source instance admits a solution, and…
Estimating rate coefficients from complex chemical reactions is essential for advancing detailed chemistry. However, the stiffness inherent in real-world atmospheric chemistry systems poses severe challenges, leading to training instability…
The popularity of molecular computation has given rise to several models of abstraction, one of the more recent ones being Chemical Reaction Networks (CRNs). These are equivalent to other popular computational models, such as Vector…
Chemical reaction networks (CRNs) formally model chemistry in a well-mixed solution. CRNs are widely used to describe information processing occurring in natural cellular regulatory networks, and with upcoming advances in synthetic biology,…
Answering real-world complex queries, such as complex product search, often requires accurate retrieval from semi-structured knowledge bases that involve blend of unstructured (e.g., textual descriptions of products) and structured (e.g.,…
The development of AI-assisted chemical synthesis tools requires comprehensive datasets covering diverse reaction types, yet current high-throughput experimental (HTE) approaches are expensive and limited in scope. Chemical literature…
Nuclear reactors are a source of electron antineutrinos due to the presence of unstable fission products that undergo $\beta^-$ decay. They will be exploited by the JUNO experiment to determine the neutrino mass ordering and to get very…
This paper introduces a new platform to accelerate the modeling of complex aerothermochemical interactions in new turbomachines, turbo-reactors, to decarbonise chemical processes. While previous work has aerothermally demonstrated the…
Stochastic chemical reaction networks (CRNs) are complex systems which combine the features of concurrent transformation of multiple variables in each elementary reaction event, and nonlinear relations between states and their rates of…
Multiple datasets containing different types of features may be available for a given task. For instance, users' profiles can be used to group users for recommendation systems. In addition, a model can also use users' historical behaviors…
While Large Language Models (LLMs) excel on standardized medical exams, high scores often fail to translate to high-quality responses for real-world medical queries. Current evaluations rely heavily on multiple-choice questions, failing to…
Efficient consistency maintenance of incomplete and dynamic real-life databases is a quality label for further data analysis. In prior work, we tackled the generic problem of database updating in the presence of tuple generating constraints…
Large Language Models (LLMs) have greatly advanced code auto-completion systems, with a potential for substantial productivity enhancements for developers. However, current benchmarks mainly focus on single-file tasks, leaving an assessment…
AI scientist systems are increasingly deployed for autonomous research, yet their academic integrity has never been systematically evaluated. We introduce SCIINTEGRITY-BENCH, the first benchmark designed around a dilemmatic evaluation…
Computational models in chemistry rely on a number of approximations. The effect of such approximations on observables derived from them is often unpredictable. Therefore, it is challenging to quantify the uncertainty of a computational…
As a fundamental task in computational chemistry, retrosynthesis prediction aims to identify a set of reactants to synthesize a target molecule. Existing template-free approaches only consider the graph structures of the target molecule,…
Coherent anti-Stokes Raman scattering is a widely used imaging technique that provides chemical contrast without the need for labels, making it an extremely valuable tool in physics, chemistry, and biology. In this work, we explore its…
Crystal structure prediction (CSP) is a useful tool in pharmaceutical development for identifying and assessing risks associated with polymorphism, yet widespread adoption has been hindered by high computational costs and the need for both…
The quantitative convergence to equilibrium for reaction-diffusion systems arising from complex balanced chemical reaction networks with mass action kinetics is studied by using the so-called entropy method. In the first part of the paper,…