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Copolymers are highly versatile materials with a vast range of possible chemical compositions. By using computational methods for property prediction, the design of copolymers can be accelerated, allowing for the prioritization of…
In this study, a versatile methodology for initiating polymerization from monomers in highly cross-linked materials is investigated. As polymerization progresses, force-field parameters undergo continuous modification due to the formation…
Predicting the degradation processes of molecules over long timescales is a key aspect of industrial materials design. However, it is made computationally challenging by the need to construct large networks of chemical reactions that are…
Bio-oil molecule assessment is essential for the sustainable development of chemicals and transportation fuels. These oxygenated molecules have adequate carbon, hydrogen, and oxygen atoms that can be used for developing new value-added…
While we would like to predict exact values, available incomplete information is rarely sufficient - usually allowing only to predict conditional probability distributions. This article discusses hierarchical correlation reconstruction…
Complex systems of intracellular biochemical reactions have a central role in regulating cell identities and functions. Biochemical reaction systems are typically studied using the language and tools of graph theory. However, graph…
Retrosynthesis prediction is a fundamental problem in organic synthesis, where the task is to identify precursor molecules that can be used to synthesize a target molecule. A key consideration in building neural models for this task is…
Modeling molecules as undirected graphs and chemical reactions as graph rewriting operations is a natural and convenient approach tom odeling chemistry. Graph grammar rules are most naturally employed to model elementary reactions like…
Generation of graphs is a major challenge for real-world tasks that require understanding the complex nature of their non-Euclidean structures. Although diffusion models have achieved notable success in graph generation recently, they are…
In fire spread simulations, heat transfer and pyrolysis are processes to describe the thermal degradation of solid material. In general, the necessary material parameters cannot be directly measured. They are implicitly deduced from micro-…
Developing new molecular compounds is crucial to address pressing challenges, from health to environmental sustainability. However, exploring the molecular space to discover new molecules is difficult due to the vastness of the space. Here…
Denoising diffusion models have gained prominence in various generative tasks, prompting their exploration for the generation of calorimeter responses. Given the computational challenges posed by detector simulations in high-energy physics…
Predicting structural and energetic properties of a molecular system is one of the fundamental tasks in molecular simulations, and it has use cases in chemistry, biology, and medicine. In the past decade, the advent of machine learning…
Among the numerous questions that arise concerning the exploitation of petroleum from unconventional reservoirs, lie the questions of the composition of hydrocarbons present in deep seated HP-HT reservoirs or produced during in-situ…
Estimating the heat loads on re-entry vehicles is a crucial part of preparing for atmospheric re-entry manoeuvres. Re-entry flows at high altitudes are in the rarefied regime and are governed by high enthalpies and thermodynamic…
Stochastic models of chemical reaction networks are an important tool to describe and analyze noise effects in cell biology. When chemical species and reaction rates in a reaction system have different orders of magnitude, the associated…
Many large scale numerical simulations of astrophysical plasmas must also reproduce the hydrogen ionization and the resulting emission spectrum, in some cases quite accurately. We describe a compact model hydrogen atom that can be readily…
Identifying a small molecule from its mass spectrum is the primary open problem in computational metabolomics. This is typically cast as information retrieval: an unknown spectrum is matched against spectra predicted computationally from a…
A simple model for evaluating the thermal atomic transfer rates in nanosystems [EPL 94, 40002 (2011)] was developed to predict the chemical reaction rates of nanosystems with small gas molecules. The accuracy of the model was verified by MD…
Graph generation techniques are increasingly being adopted for drug discovery. Previous graph generation approaches have utilized relatively small molecular building blocks such as atoms or simple cycles, limiting their effectiveness to…