AI system synthesizes chemical plant operation procedures for efficiency and stability.
problem Developing efficient and stable operation procedures for complex chemical plants.
method Integrates automated reasoning, deep reinforcement learning, and dynamic simulation with external knowledge.
result Synthesized procedure achieves faster recovery from malfunctions compared to standard PID control.
Plants monitor their surrounding environment and control their physiological functions by producing an electrical response. We recorded electrical signals from different plants by exposing them to Sodium Chloride (NaCl), Ozone (O3) and Sulfuric Acid (H2SO4) under laboratory conditions. After applying pre-processing tec…
Interpretable neural network for plant traits and species identification.
problem Plant phenotyping and identification.
method Neural network trained on UPWINS spectral library, with visualization of weights for trait-based spectral features.
result 90% accuracy in species identification with interpretable neural network.
Machine learning predicts plant phenotypes from soil microbiome data.
problem Predicting plant phenotypes from soil microbiome data.
method Two models (random forest and Bayesian neural network) were used to predict plant phenotypes from soil properties and microbial population density.
result Human decisions and normalization strategies significantly impact model performance.
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 compares machine learning and process-based models for predicting rice blast disease.
problem Predicting rice blast disease to support rice growers in controlling the disease.
method Compared four models: two process-based (Yoshino and WARM) and two machine learning (M5Rules and RNN).
result Machine learning models outperformed process-based models in predicting rice blast disease.
The paper uses VGG-19 for plant species classification from leaf images.
problem Manual inspection of plant species by botanists is time-consuming.
method Transfer learning with VGG-19 for feature extraction and classification.
result The model achieves 99.70% accuracy in predicting plant species.
Spectral algorithms solve optimal community detection and related problems.
problem Optimal detection of community structures and related substructures.
method Spectral algorithms applied to various planted substructures.
result Spectral algorithms achieve optimal performance for a wide range of planted substructures.
Exact partitioning of high-order planted models achieved through convex optimization.
problem Efficiently partitioning hypergraphs generated by high-order planted models.
method Solving a computationally efficient convex optimization problem with a tensor nuclear norm constraint.
result Exact recovery of true underlying cluster structures with high probability.
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.
New insights link diverse statistical problems via secret leakage planted clique.
problem Statistical-computational gaps in inference problems.
method Secret leakage planted clique as a new hardness assumption for reductions.
result Establishes tight statistical-computational tradeoffs for various problems.
Tackles the computational hardness of HPC detection, conjecturing equivalence to PC detection.
problem Computational hardness of hypergraphic planted clique detection.
method No specific method mentioned; focuses on conjecturing equivalence.
result Equivalence of computational hardness between HPC and PC detection.
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.
Paper proposes a new KPI for early fault detection in hydropower plants.
problem Early detection and maintenance of faults in hydropower plants.
method Developed and tested a novel Key Performance Indicator (KPI).
result The KPI outperforms conventional multivariable process control charts.
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.
Study connects database alignment and planted matching using Gaussian features.
problem Identify matching between correlated user features in anonymized databases.
method Derived results for database alignment and planted matching, showing connections and thresholds.
result Performance thresholds for database alignment converge to planted matching when feature dimensionality is sufficiently high.
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…
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.
We consider two closely related problems: planted clustering and submatrix localization. The planted clustering problem assumes that a random graph is generated based on some underlying clusters of the nodes; the task is to recover these clusters given the graph. The submatrix localization problem concerns locating hid…
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…
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.
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…
Random Planted Forest interprets tree-based models by keeping some splits, leading to more interpretable predictions.
problem Estimating the unknown regression function from lower-order interaction terms.
method Modifying the random forest algorithm by keeping certain leaves instead of deleting them, resulting in non-binary trees called planted trees.
result The random planted forest achieves asymptotically optimal convergence rates up to a logarithmic factor when the interaction bound is low.
Understanding the adaptation process of plants to drought stress is essential in improving management practices, breeding strategies as well as engineering viable crops for a sustainable agriculture in the coming decades. Hyper-spectral imaging provides a particularly promising approach to gain such understanding since…
Graph neural network predicts protonation energies of oxygen atoms in bio-oil molecules.
problem Predicting protonation energies of oxygen atoms in bio-oil molecules for chemical upgrading.
method Site-specific graph neural network approach using iterative local nonlinear embedding.
result Effective prediction of protonation energies of individual oxygen atoms in bio-oil molecules.
Study information limits for community detection in sub-hypergraphs.
problem Identify limits for exact community detection in sub-hypergraphs.
method Use Fano's inequality to define model parameters and identify success and failure regions.
result Identify regions where algorithms succeed or fail in exact recovery.
We consider the problem of online learning of optimal control for repeatedly operated systems in the presence of parametric uncertainty. During each round of operation, environment selects system parameters according to a fixed but unknown probability distribution. These parameters govern the dynamics of a plant. An ag…
Paper shows statistical-computational gaps in learning sparse mixtures and robust estimation.
problem Statistical-computational gaps in learning sparse mixtures and robust estimation.
method Average-case reduction techniques, Imbalanced Sparse Gaussian Mixtures, and algorithmic change of measure.
result New hardness results for robust sparse mean estimation, semirandom planted dense subgraph, and universality principle for sparse mixture problems.
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 …
Graph clustering involves the task of dividing nodes into clusters, so that the edge density is higher within clusters as opposed to across clusters. A natural, classic and popular statistical setting for evaluating solutions to this problem is the stochastic block model, also referred to as the planted partition model…
Power plant is a complex and nonstationary system for which the traditional machine learning modeling approaches fall short of expectations. The ensemble-based online learning methods provide an effective way to continuously learn from the dynamic environment and autonomously update models to respond to environmental c…
Paper proposes a predictive maintenance system for solar plants using big data.
problem Fault prediction in photovoltaic plants to reduce downtime and maintenance costs.
method Data-driven approach with unsupervised clustering and Pattern Recognition Neural Network.
result Effective prediction of both generic and specific faults, up to 7 days in advance.
Paper explores limits of high-order clustering with planted structures.
problem Statistical and computational limits of high-order clustering with planted structures.
method Developed methods for detection and recovery of clusters, identified signal-to-noise ratio boundaries.
result Sharp boundaries of signal-to-noise ratio for statistical and computational feasibility.
PLIT identifies plant lncRNAs from RNA-seq data with high accuracy.
problem Inaccurate identification of lncRNAs in plant transcriptomic datasets.
method PLIT uses L1 regularization and iRF classification to select optimal features from sequence and codon-bias data.
result PLIT outperforms existing CPC tools in identifying lncRNAs in plant RNA-seq datasets.
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.
Develops a new Gaussian process method for efficient Bayesian inference of plant root parameters in the Richards equation.
problem Estimating unknown parameters in nonlinear PDEs for agricultural studies.
method Gaussian process collocation with importance sampling and Bayesian optimization.
result Our method yields robust estimates with uncertainty quantification for plant root parameters.
A neural collaborative filtering method predicts corn hybrid yield performance.
problem Predicting yield performance of untested hybrid combinations in plant breeding.
method Ensemble of matrix factorization and neural networks.
result The model significantly outperformed other models in the Syngenta Crop Challenge.
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…