Modern chemical graph theory
Graph theory has a long history in chemistry. Yet as the breadth and variety of chemical data
is rapidly changing, so too do graph encoding methods and analyses that yield qualitative …
is rapidly changing, so too do graph encoding methods and analyses that yield qualitative …
SUSIE: Pharmaceutical CMC ontology-based information extraction for drug development using machine learning
V Mann, S Viswanath, S Vaidyaraman… - Computers & Chemical …, 2023 - Elsevier
Automatically extracting information from unstructured text in pharmaceutical documents is
important for drug discovery and development. This information can be integrated with …
important for drug discovery and development. This information can be integrated with …
eSFILES: Intelligent process flowsheet synthesis using process knowledge, symbolic AI, and machine learning
Process flowsheet synthesis, design, and simulation require integrated approaches that
combine domain knowledge and data-driven methods for fast, efficient, and reliable …
combine domain knowledge and data-driven methods for fast, efficient, and reliable …
Learning spatial–temporal pairwise and high-order relationships for short-term passenger flow prediction in urban rail transit
Short-term passenger flow prediction (STPFP) helps ease traffic congestion and optimize
urban rail transit (URT) system resource allocation. Although graph-based models have …
urban rail transit (URT) system resource allocation. Although graph-based models have …
Assessing the mass transfer coefficient in jet bioreactors with classical computer vision methods and neural networks algorithms
I Nizovtseva, V Palmin, I Simkin, I Starodumov… - Algorithms, 2023 - mdpi.com
Development of energy-efficient and high-performance bioreactors requires progress in
methods for assessing the key parameters of the biosynthesis process. With a wide variety of …
methods for assessing the key parameters of the biosynthesis process. With a wide variety of …
Group contribution-based property modeling for chemical product design: A perspective in the AI era
We provide a perspective of the challenges and opportunities for the group contribution
approach for property prediction modeling with respect to their use in the design of chemical …
approach for property prediction modeling with respect to their use in the design of chemical …
G‐MATT: Single‐step retrosynthesis prediction using molecular grammar tree transformer
Various template‐based and template‐free approaches have been proposed for single‐step
retrosynthesis prediction in recent years. While these approaches demonstrate strong …
retrosynthesis prediction in recent years. While these approaches demonstrate strong …
Intelligent process flowsheet synthesis and design using extended SFILES representation
A central problem in chemical engineering (and several related areas) is evaluating the
correct sequence of unit operations, their design aspects, and the continuous optimization of …
correct sequence of unit operations, their design aspects, and the continuous optimization of …
Spectra of adjacency and Laplacian matrices of Erd\H {o} sR\'{e} nyi hypergraphs
SS Mukherjee, D Pal, H Talukdar - arXiv preprint arXiv:2409.03756, 2024 - arxiv.org
We study adjacency and Laplacian matrices of Erd\H {o} sR\'{e} nyi $ r $-uniform
hypergraphs on $ n $ vertices with hyperedge inclusion probability $ p $, in the setting …
hypergraphs on $ n $ vertices with hyperedge inclusion probability $ p $, in the setting …
Computer Vision Algorithm for Characterization of a Turbulent Gas–Liquid Jet
I Starodumov, S Sokolov, P Mikushin, M Nikishina… - Inventions, 2024 - mdpi.com
A computer vision algorithm to determine the parameters of a two-phase turbulent jet of a
water-gas mixture traveling at a velocity in the range of 5–10 m/s was developed in order to …
water-gas mixture traveling at a velocity in the range of 5–10 m/s was developed in order to …