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.
In this paper, we show the implementation of deep neural networks applied in process control. In our approach, we based the training of the neural network on model predictive control. Model predictive control is popular for its ability to be tuned by the weighting matrices and by the fact that it respects the constrain…
Local PCA detects intrinsic parameterization of complex thermo-chemical state-spaces.
problem Detecting intrinsic parameterization of complex thermo-chemical state-spaces.
method Local PCA applied to local clusters of data.
result Local PCA finds meaningful parameterization linked to local stoichiometry, reaction progress, and soot formation processes.
Paper presents a deep learning framework for faster, more accurate nuclear reactor power prediction.
problem Inaccurate and inefficient modeling of nuclear reactor transients.
method Hybrid digital twin-focused multi-stage deep learning framework using feed-forward neural networks.
result Achieved remarkable accuracy (96% classification, 2.3% MAPE) with noise-enhanced simulated data.
Study on AI-driven modeling for high burnup accident-tolerant fuels in SMRs.
problem Design and optimization of high burnup accident-tolerant fuels for SMRs.
method Artificial intelligence and multi-scale modeling (neutronics, thermal hydraulics, fuel performance).
result Demonstrated the effectiveness of AI in modeling and optimizing SMR fuels.
This paper applies reactor theory to supply chain management.
problem Maintaining optimal item delivery and collection ratios in supply chains.
method Translating neutron transport and diffusion theory to supply chain management, introducing analogy factors and interactors.
result A deterministic model for supply chain optimization.
Compact models for methane/air combustion reduce complexity without sacrificing accuracy.
problem Creating accurate, computationally efficient models for methane combustion.
method Data-oriented three-step methodology: 1) Remove non-essential species, 2) Numerically optimize to key species profiles, 3) Machine learning to refine parameters.
result Produced 19 and 15 species compact models that outperform current state-of-the-art models in accuracy and range of conditions.
Paper tackles robust prediction of nuclear reactor materials under scarce data.
problem Challenges of data scarcity and uncertainty in nuclear reactor design.
method Meta-learning approach informed by uncertainty and prior knowledge.
result Achieves superior performance in rupture life prediction.
Bayesian optimization speeds up bioprocess development across scales.
problem Costly and complex bioprocess development across scales and biocatalyst selection.
method Multi-fidelity batch Bayesian optimization framework integrating Gaussian Processes and mixed-variable optimization.
result Reduction in experimental costs and increased yield in bioprocess optimization.
In this paper, we take the first steps towards a novel unified framework for the analysis of perturbations in both the Time and Frequency domains. The identification of type and source of such perturbations is fundamental for monitoring reactor cores and guarantee safety while running at nominal conditions. A 3D Convol…
Polynomial chaos expansions on Grassmannian submanifolds for high-dimensional stochastic systems.
problem Uncertainty quantification in high-dimensional stochastic systems.
method Principal Geodesic Analysis on the Grassmann manifold, adaptive algorithm for local submanifolds, polynomial chaos expansion.
result Efficient surrogate modeling of system behavior across different parameter spaces.
Nuclear fusion is regarded as the energy of the future since it presents the possibility of unlimited clean energy. One obstacle in utilizing fusion as a feasible energy source is the stability of the reaction. Ideally, one would have a controller for the reactor that makes actions in response to the current state of t…
ANNs predict SAFARI-1 neutron fluxes with uncertainties.
problem Uncertainty quantification in ANN predictions for SAFARI-1.
method Deep Neural Networks (DNNs) with Monte Carlo Dropout (MCD) and Bayesian Neural Networks (BNN VI) for uncertainty quantification.
result Uncertainty bands envelop noisy measurement data points, indicating good prediction and generalization.
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.
Paper uses autoencoders for efficient reduced-order modeling of eigenvalue problems.
problem Efficiently modeling eigenvalue problems in high dimensions.
method Autoencoder-based reduced-order modeling for eigenvalue problems.
result Autoencoder-based models outperform standard POD-Galerkin methods in neutron diffusion applications.
New method learns low-dimensional models for systems with non-polynomial terms.
problem Modeling systems with non-polynomial nonlinear terms that are spatially local and given in analytic form.
method Non-intrusive model reduction method that learns operators for linear and polynomially nonlinear dynamics via a least-squares problem incorporating given non-polynomial terms.
result Comparable accuracy to intrusive methods that require full knowledge of governing equations.
BODE enhances deep neural network predictions and uncertainty quantification in safety modeling.
problem Uncertainty in deep neural network predictions for safety-critical applications.
method Bayesian optimization combined with deep ensembles (BODE).
result BODE reduces total uncertainty by over 30% compared to a manually tuned baseline ensemble.
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.
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.
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.
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 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…
Quantum computing improves fault diagnosis in industrial processes.
problem Fault detection and diagnosis in industrial process systems.
method Integrates quantum computing and deep learning to extract features and diagnose faults.
result Quantum-assisted deep learning achieves high fault detection rates (79.2% and 99.39%).
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.
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…
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.
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…
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 …
A major challenge in materials design is how to efficiently search the vast chemical design space to find the materials with desired properties. One effective strategy is to develop sampling algorithms that can exploit both explicit chemical knowledge and implicit composition rules embodied in the large materials datab…
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.
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…
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.
RAD estimates gradients with less memory, faster than small batch sizes.
problem Training deep models with stochastic gradient descent requires exact gradients, but they are not needed.
method Developed a framework for randomized automatic differentiation (RAD) to compute unbiased gradient estimates with reduced memory.
result RAD converges in fewer iterations than using a small batch size for feedforward networks and similar number for recurrent networks.
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.
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…
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…
Deep Learning has been shown to learn efficient representations for structured data such as image, text or audio. In this chapter, we present neural network architectures that are able to learn efficient representations of molecules and materials. In particular, the continuous-filter convolutional network SchNet accura…