Analyzes Indian chemical industry post-Covid.
problem Global uncertainty impacts chemical industry performance.
method Fundamental analysis of key players and trends.
result Various geopolitical and macroeconomic trends shape industry performance.
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48 results for “chemical industries”
DeepVARMA predicts chemical industry index trends using LSTM and VARMAX models.
problem Forecasting the chemical industry index for economic analysis.
method Combines LSTM and VARMAX models to predict nonstationary series.
result DeepVARMA achieves best prediction accuracy and adaptability.
Network structure of inter-industry flowsphysics.soc-ph
We study the structure of inter-industry relationships using networks of money flows between industries in 20 national economies. We find these networks vary around a typical structure characterized by a Weibull link weight distribution, exponential industry size distribution, and a common community structure. The comm…
Proposes SPCA to incorporate structural constraints in model identification.
problem Model identification with partial structural knowledge.
method Structural Principal Component Analysis (SPCA) that leverages structural information.
result Demonstrates improved model estimates using synthetic and industrial data.
SMILES2Vec: An Interpretable General-Purpose Deep Neural Network for Predicting Chemical Propertiesstat.ML
Chemical databases store information in text representations, and the SMILES format is a universal standard used in many cheminformatics software. Encoded in each SMILES string is structural information that can be used to predict complex chemical properties. In this work, we develop SMILES2vec, a deep RNN that automat…
Advancements in neural machinery have led to a wide range of algorithmic solutions for molecular property prediction. Two classes of models in particular have yielded promising results: neural networks applied to computed molecular fingerprints or expert-crafted descriptors, and graph convolutional neural networks that…
Bayesian Recurrent Neural Networks improve fault detection and identification in manufacturing.
problem Detect and identify faults in chemical processes to ensure optimal operations.
method Bayesian Recurrent Neural Networks (BRNNs) with variational dropout.
result BRNNs provide uncertainty estimates for fault detection and identification.
Safe offline RL for chemical reactors using input convex neural networks.
problem Safe control of exothermic polymerization reactors using historical data.
method Gymnasium-compatible simulation, behaviour cloning, implicit Q-learning, input convex neural networks (PICNNs).
result Offline RL with convex action correction outperforms traditional control approaches.
Model predicts viscosity of multicomponent systems efficiently.
problem Expensive experimental viscosity measurements in various industries.
method Artificial neural networks trained on a database of chemical systems and temperatures.
result Model Viskositas provides more accurate predictions with lower errors, variability, and outliers.
Surrogate models improve chemical process equipment design and optimization.
problem Design and optimization of complex chemical processes.
method Development and validation of CFD simulators, active learning strategies, and regression techniques.
result Gaussian process regression outperformed other techniques in benchmarking.
Paper proposes a method to identify key variables in thick data.
problem Selecting significant variables for response prediction.
method Permutation tests on candidate variables for feature selection.
result The approach outperforms Lasso in feature selection.
Study finds WACC negatively impacts firm profitability in Bangladesh's food industry.
problem Determining the impact of Weighted Average Cost of Capital (WACC) on firm profitability.
method Fixed Effects Panel Regression Model using 12 food and allied industry companies from 2005-2019.
result WACC negatively correlates with firm profitability (ROA), significant relationship.
The paper evaluates various machine learning models for predicting industrial aging processes.
problem Accurately predicting industrial aging processes to schedule maintenance efficiently.
method Compared traditional stateless models (linear and kernel ridge regression, feed-forward neural networks) to more complex recurrent neural networks (echo state networks and LSTMs) on synthetic and real-world data.
result Recurrent models produce near perfect predictions when trained on larger datasets and maintain good performance even with domain shifts, while simpler models perform comparably on smaller datasets.
Study examines cash conversion cycle in manufacturing firms, finding negative relationships with profitability and size.
problem Understanding cash conversion cycle in manufacturing firms and its impact on profitability and size.
method Empirical study of 30 manufacturing firms in Dhaka Stock Exchanges, categorizing them into six industries, analyzing industry averages and relationships with size and profitability.
result Negative relationship between cash conversion cycle and profitability, especially ROE; negative relationship with firm size in terms of net sales.
CTS machines improve screen development in printing industries, reducing costs and increasing profitability.
problem Inefficient screen development process in heat transfer printing and labeling.
method Implementation of CTS (computer-to-screen) technology for screen development.
result Reduction in material and operational costs, leading to profitability.
BoFire optimizes chemistry experiments using Bayesian Optimization.
problem Effective deployment of Bayesian Optimization in the chemical industry.
method Combines Bayesian Optimization with DoE strategies, providing a rich feature-set.
result BoFire enables seamless integration into RESTful APIs for real-world use.
The paper develops a Gaussian process model for predicting chemical efficacy.
problem Statistical methodologies for analyzing chemical databases are limited.
method Conditional Gaussian process models with Tanimoto distance and a scaling parameter.
result Predictive performance improves when accounting for chemical space correlation.
In complex simulation environments, certain parameter space regions may result in non-convergent or unphysical outcomes. All parameters can therefore be labeled with a binary class describing whether or not they lead to valid results. In general, it can be very difficult to determine feasible parameter regions, especia…
In this paper a data analytical approach featuring support vector machines (SVM) is employed to train a predictive model over an experimentaldataset, which consists of the most relevant studies for two-phase flow pattern prediction. The database for this study consists of flow patterns or flow regimes in gas-liquid two…
This review discusses challenges and solutions for AI in chemical engineering.
problem Challenges in applying classical machine learning to chemical engineering data.
method Identifying four data characteristics and discussing their applications and solutions.
result Current research extends data science and machine learning to handle chemical engineering data challenges.
Chemical structure elucidation is a serious bottleneck in analytical chemistry today. We address the problem of identifying an unknown chemical threat given its mass spectrum and its chemical formula, a task which might take well trained chemists several days to complete. Given a chemical formula, there could be over a…
GraphAF generates chemically valid molecules efficiently and accurately.
problem Generating chemically valid molecular structures while optimizing chemical properties.
method Flow-based autoregressive model combining autoregressive and flow-based approaches.
result GraphAF generates 68% chemically valid molecules without chemical knowledge rules and 100% with rules, achieving state-of-the-art performance.
MEGAN models chemical reactions as graph edits, improving synthesis planning.
problem Generating and predicting chemical reactions under constraints.
method End-to-end encoder-decoder neural model inspired by arrow pushing formalism.
result State-of-the-art accuracy in standard benchmarks for retrosynthesis prediction.
Autonomous Discovery of Unknown Reaction Pathways from Data by Chemical Reaction Neural Networkq-bio.MN
CRNN discovers chemical reaction pathways from data.
problem Challenging to infer reaction pathways for complex systems.
method Neural network approach that satisfies fundamental physics laws.
result CRNN autonomously discovers reaction pathways from species concentration data.
Chemical networks outperform spiking neural networks in classification tasks.
problem Learning tasks with spiking neural networks require hidden layers, which are computationally expensive.
method Used deterministic mass-action kinetics to prove chemical reaction networks without hidden layers can solve tasks previously solved by spiking neural networks.
result A chemical reaction network without hidden layers outperforms a spiking neural network with hidden layers in a handwritten digit classification task.
With the rise of deep neural networks for quantum chemistry applications, there is a pressing need for architectures that, beyond delivering accurate predictions of chemical properties, are readily interpretable by researchers. Here, we describe interpretation techniques for atomistic neural networks on the example of …
MoFlow generates chemically valid molecular graphs from latent representations.
problem Generating chemically valid molecular graphs from latent representations is challenging.
method MoFlow uses a flow-based approach with Glow for bond generation and a novel graph conditional flow for atom generation, ensuring chemical validity and efficiency.
result MoFlow achieves state-of-the-art performance in molecular graph generation and optimization.
Researchers derive the chemical potential equation for ideal agent systems.
problem Missing equation of state for chemical potential in ideal agent systems.
method Derived from econophysical model assumptions of ideal agent systems.
result Equation of state for chemical potential derived for ideal agent systems.
Orders-of-magnitude speedup in atmospheric chemistry modeling through neural network-based emulationphysics.ao-ph
Chemical transport models (CTMs), which simulate air pollution transport, transformation, and removal, are computationally expensive, largely because of the computational intensity of the chemical mechanisms: systems of coupled differential equations representing atmospheric chemistry. Here we investigate the potential…
MatGAN uses GAN to efficiently generate new inorganic materials.
problem Efficiently searching the vast chemical design space for new materials.
method Generative adversarial network (GAN) trained on ICSD materials database.
result 92.53% novelty and 84.5% chemically valid samples generated.
DeepSIBA predicts biological effects of chemical structures using graph neural networks.
problem Predicting biological effects of chemical structures for drug discovery.
method Siamese Graph Convolutional Neural Networks for structure-biological effect mapping.
result Highly accurate predictions of biological effects for structurally dissimilar compounds.
Mapping chemical performance on molecular structures using locally interpretable explanationsstat.ML
In this work, we present an application of Locally Interpretable Machine-Agnostic Explanations to 2-D chemical structures. Using this framework we are able to provide a structural interpretation for an existing black-box model for classifying biologically produced fuel compounds with regard to Research Octane Number. T…
MAT uses attention mechanism for molecule property prediction.
problem Designing a competitive neural network for molecule property prediction.
method Augmented attention mechanism using inter-atomic distances and molecular graph structure.
result MAT achieves state-of-the-art performance on diverse molecular prediction tasks.
An AI model for Rapid and Accurate Identification of Chemical Agents in Mass Casualty Incidentsstat.ML
AI model identifies chemical agents in MCI with high accuracy.
problem Identifying chemical agents in mass casualty incidents.
method Reverse engineered signs/symptoms, trained using ANN, BDT, and WISER.
result WISER outperformed ANN and BDT in identifying chemical agents.
Generating molecules with desired chemical properties is important for drug discovery. The use of generative neural networks is promising for this task. However, from visual inspection, it often appears that generated samples lack diversity. In this paper, we quantify this internal chemical diversity, and we raise the …
Site-specific graph neural network for predicting protonation energy of oxygenate moleculesphysics.chem-ph
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 molecules (chemicals or transportation fuels). One motivation for our study stems fr…
Hyperbolic volume correlates with chemical properties of fullerenes.
problem Understanding the relationship between fullerene structure and chemical properties.
method Calculated hyperbolic volumes of fullerenes and correlated them with topological indices.
result Hyperbolic volume correlates with Wiener index and other topological indices of fullerenes.
Deep RL finds efficient pathways for sugar to chemicals.
problem Finding efficient pathways from sugar to value-added chemicals.
method Markov decision process with deep reinforcement learning.
result Promising preliminary results in efficient biomass conversion.
During reactive transport modeling, the computational cost associated with chemical reaction calculations is often 10-100 times higher than that of transport calculations. Most of these costs results from chemical equilibrium calculations that are performed at least once in every mesh cell and at every time step of the…
An active learning approach for improving the performance of equilibrium based chemical simulationsstat.ML
A new method uses active learning to improve chemical simulation efficiency.
problem Efficiently estimating equilibrium-based chemical simulations.
method Sequential data-driven approach using Gaussian process uncertainty.
result Significantly reduced number of function evaluations.
Chemical autoencoders are attractive models as they combine chemical space navigation with possibilities for de-novo molecule generation in areas of interest. This enables them to produce focused chemical libraries around a single lead compound for employment early in a drug discovery project. Here it is shown that the…
NLP techniques improve drug discovery by analyzing chemical and protein text.
problem Improving drug discovery through better analysis of chemical and protein text.
method Natural language processing techniques applied to biochemical entities.
result Enhanced prediction of molecular properties and design of novel molecules.
Framework separates chemical and structural contributions to aqueous solubility.
problem Merging chemical and structural information in solubility models obscures their relative importance.
method Additive MLP-GNN framework with separate chemical and structural branches.
result Framework reveals distinct roles of chemical and structural information in solubility.
A framework separates chemical and structural contributions to aqueous solubility.
problem Merging chemical and structural information in solubility models obscures their relative contributions.
method Additive MLP-GNN framework with separate chemical and structural branches.
result Framework reveals distinct roles of chemical and structural information in solubility.
ChemGrapher uses deep learning to automatically convert chemical compound images into accurate graphs.
problem Automatically converting chemical compound images into accurate graphs with correct bond multiplicity and stereochemical information.
method Developed a deep neural network model for optical compound recognition, including segmentation and classification models.
result Significant error reductions in bond multiplicity and stereochemical information compared to existing tools.
With access to large datasets, deep neural networks (DNN) have achieved human-level accuracy in image and speech recognition tasks. However, in chemistry, data is inherently small and fragmented. In this work, we develop an approach of using rule-based knowledge for training ChemNet, a transferable and generalizable de…
Chemical plants are complex and dynamical systems consisting of many components for manipulation and sensing, whose state transitions depend on various factors such as time, disturbance, and operation procedures. For the purpose of supporting human operators of chemical plants, we are developing an AI system that can s…
Geometric modeling for human food and chemical sensitivities.
problem Modeling biochemical processes in humans with sensitivities.
method Geometric approach to biochemical modeling.
result Geometric models improve understanding of sensitivities.