Improved chemical predictions through compressed atomic species representations.
problem Intractable chemical space of molecules and materials.
method Introducing elemental modes for compressed representation of atomic species.
result Elemental modes enable improvements in machine learning tasks for chemical predictions.
Unified CNN identifies chemical species from Raman spectra.
problem Challenges in identifying chemical species from Raman spectra due to preprocessing requirements.
method A deep convolutional neural network trained to automatically identify substances from Raman spectra.
result Superior classification performance compared to other machine learning methods.
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.
Automated method creates compact chemical models from detailed ones, reducing complexity and improving accuracy.
problem Creating accurate low-dimensional chemical kinetic models from detailed ones is time-consuming and requires expert knowledge.
method Machine Learned Optimisation of Chemical Kinetics (MLOCK) algorithm systematically perturbs sub-models to find optimal compact models.
result Compact models (15 species) retain ~87% fidelity to detailed models, outperforming previous methods.
We use the formalism of Geometrothermodynamics to describe chemical reactions in the context of equilibrium thermodynamics. Any chemical reaction in a closed system is shown to be described by a geodesic in a 2−dimensional manifold that can be interpreted as the equilibrium space of the reaction. We first show this i…
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.
Neural network speeds up atmospheric chemistry modeling 4250x.
problem Computational expense of simulating atmospheric chemistry.
method Created a neural network to emulate a complex chemical mechanism.
result Achieved a 250x computational speedup.
Improved deep learning framework for estimating combustion variables.
problem Accurately estimating thermo-chemical state variables in turbulent combustion.
method Introducing deep ensembles to approximate posterior distribution of quantities of interest, using Flamelets or Points strategies.
result ChemTab Deep Ensembles provide more accurate representation of source energy and key species source terms.
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 improves atomic property predictions by optimizing structure representations.
problem Improving accuracy of machine learning models for atomic-scale properties.
method Generalized SOAP kernel with distance-dependent weights and chemical species correlations.
result Optimized representation improves model performance and reveals chemical insights.
New model accurately predicts chemical bond breaking.
problem Challenges in describing bond breaking in quantum chemistry.
method Pretrained deep neural network wavefunction model Orbformer.
result Consistently converges to chemical accuracy (1 kcal/mol).
Reactmine infers chemical reactions from time series data, overcoming sparse model limitations.
problem Inferring chemical reaction networks from time series data, especially when initial conditions are not varied.
method Sequential reaction inference in a search tree, ranking and re-optimizing kinetics.
result Reactmine successfully infers preponderant regulations in real datasets, matching model-based analyses.
Deep AA generates latent archetypes from datasets.
problem Representing high-dimensional datasets in understandable basic entities.
method Extends linear Archetypal Analysis with deep learning capabilities.
result Reduces dependence on expert knowledge and handles side information.
New method uses geometric moments for accurate machine learning potentials.
problem Creating high-dimensional potential energy surfaces efficiently.
method Feed-forward neural networks with invariant local molecular descriptors based on geometric moments.
result Accuracy comparable to established models, high efficiency.
Understanding how species are distributed across landscapes over time is a fundamental question in biodiversity research. Unfortunately, most species distribution models only target a single species at a time, despite strong ecological evidence that species are not independently distributed. We propose Deep Multi-Speci…
Framework uncovers symmetric and asymmetric species associations from data.
problem Retrieving bidirectional species associations from co-occurrence data.
method Machine learning framework modeling latent embeddings and joint generative model.
result Framework successfully recovers known symmetric and asymmetric associations.
Heterogeneous GNN improves species distribution modeling.
problem Predicting species occurrences and habitat suitability using environmental factors.
method Graph Neural Networks (GNN) for presence-only species distribution modeling.
result Heterogeneous GNN model outperforms single-species SDMs and baseline models.
GeoLifeCLEF 2020 dataset pairs species observations with environmental data.
problem Understanding geographic species distribution.
method Presented a dataset of species observations with environmental features.
result Advances in location-based species recommendation.
SDSR reconstructs species trees from genetic markers efficiently.
problem Challenges in reconstructing species trees from genetic data.
method Spectral divide-and-conquer approach based on graph theory.
result SDSR achieves up to 10-fold faster runtime with comparable accuracy.
AMORE uses neural operators to efficiently predict multiple thermochemical states in stiff chemical kinetics.
problem Efficiently integrating stiff chemical kinetics systems to reduce computational cost.
method Developed AMORE, a framework of adaptive multi-output operator network with two adaptive loss functions.
result Demonstrated improved accuracy and efficiency in predicting thermochemical states from initial conditions.
SLIC-UAV monitors forest recovery using UAVs and machine learning.
problem Challenges in monitoring forest recovery, especially in logged tropical forests.
method Novel pipeline for UAV imagery analysis, combining crown labelling, species classification, and superpixel segmentation.
result SLIC-UAV achieves high accuracy in species mapping, from 79.3% to 90.5%.
Deep semi-supervised learning identifies tree species from natural images.
problem Identifying tree species in natural settings with limited labeled data.
method Two-fold approach using deep semi-supervised learning.
result Achieves 94.04% top-5 accuracy for leaves and 83.04% for bark.
Forest tree species mapped with high accuracy using satellite data.
problem Classifying dominant tree species in Swedish forests.
method Extreme gradient boosting model with Bayesian optimization, combining Sentinel-1/2 satellite data and field observations.
result Overall accuracy of 85%, F1 score of 0.82, Matthews correlation coefficient of 0.81.
Image classification system identifies bumble bee species from images.
problem Manual identification of bumble bee species is time-consuming and requires expert knowledge.
method Transfer learning using Inception, VGG16, VGG19, and ResNet models.
result Inception and VGG classifiers achieved up to 23% accuracy for single species identification.
Recent machine learning methods make it possible to model potential energy of atomic configurations with chemical-level accuracy (as calculated from ab-initio calculations) and at speeds suitable for molecular dynam- ics simulation. Best performance is achieved when the known physical constraints are encoded in the mac…
StatEcoNet models species distribution using neural networks to correct observation errors.
problem Correcting observation errors in wildlife surveys for accurate species distribution modeling.
method StatEcoNet integrates a graphical generative model with neural networks to address SDM challenges.
result StatEcoNet outperforms traditional methods on simulated and real datasets.
Phytoplankton plays an important role in marine ecosystem. It is defined as a biological factor to assess marine quality. The identification of phytoplankton species has a high potential for monitoring environmental, climate changes and for evaluating water quality. However, phytoplankton species identification is not …
Machine learning identifies species by voice in remote areas.
problem Continuous monitoring of endangered species in remote areas.
method Training machine learning models on audio data to recognize species.
result Machine learning can accurately classify and recognize various species sounds.
Gaussian process framework learns interaction kernels in multi-species particle systems.
problem Learning interaction kernels in multi-species interacting particle systems from trajectory data.
method Nonparametric Bayesian approach with Gaussian processes.
result Established rigorous statistical guarantees for recoverability and optimality of interaction kernels.
Deep learning identifies moss species from amorphous images.
problem Identifying moss species from ambiguous, amorphous images.
method Used a 'chopped picture' method to classify moss species.
result Model achieved over 90% accuracy in moss species classification.
Deep learning identifies frog species and detects new ones.
problem Identifying and detecting new species in morphologically similar groups.
method Machine learning, specifically deep neural networks, applied to frog hind limb skin texture.
result Deep neural networks can classify images into known species and new classes.
Machine learning improves predicting species interactions based on traits.
problem Variability in empirical trait-matching studies for ecological networks.
method Compared conventional GLMs with ML models (Random Forest, Boosted Regression Trees, etc.) on simulated and real data.
result ML models outperform GLMs in predicting species interactions and identifying trait-matching combinations.
PHIBP models complex microbiome data with shared parameters.
problem Complex, sparse count data in microbiome analysis.
method Bayesian nonparametric framework with shared species parameters.
result Flexible multivariate count model with tractable inference.
AMP0 predicts antimicrobial peptides targeting specific microbes.
problem Low-throughput screening of antimicrobial peptides.
method Zero-shot and few-shot machine learning.
result AMP0 can predict antimicrobial activity against specific microbes.
AI4AI uses machine learning to classify avian influenza host species from DNA sequences.
problem Classifying avian influenza host species from DNA sequences to reduce emergency response time.
method Quantitative methods using machine learning and deep learning.
result Best deep learning models achieve top-1 classification accuracy of 47%, and top-3 classification accuracy of 82%.
Deep model tackles zero-inflated multi-species abundance estimation.
problem Predicting species distribution across landscapes with inflated zero counts.
method Proposes a novel deep learning model combining multivariate probit and log-normal distributions.
result Model outperforms existing methods on bird and fish population datasets.
DeepMaxent uses neural networks to improve species distribution models.
problem Sampling biases and lack of absence data in presence-only observations.
method DeepMaxent employs neural networks to learn shared features among species using the maximum entropy principle.
result DeepMaxent outperforms traditional methods in predicting species distributions, especially in unevenly sampled regions.
We consider the problem of estimating the evolutionary history of a set of species (phylogeny or species tree) from several genes. It is known that the evolutionary history of individual genes (gene trees) might be topologically distinct from each other and from the underlying species tree, possibly confounding phyloge…
Bayesian method improves estimation of unseen species.
problem Estimating unseen species in biological and physical sciences.
method Bayesian nonparametric approach with Pitman-Yor prior and Gaussian credible intervals.
result Improves asymptotic credible intervals for unseen species estimation.
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.
Paper improves gas species identification in complex mixtures using neural networks.
problem Identifying gas species in multi-gas mixtures with high accuracy.
method Multi-label neural networks with optimal thresholding for IR spectroscopy.
result Optimal thresholding improves classification performance over conventional methods.
DeepWeeds dataset aids in robust weed species classification for rangeland robotics.
problem Robust classification of weed species in rangeland environments.
method Development of a large multiclass image dataset and application of deep learning models.
result Inception-v3 and ResNet-50 achieved 95.1% and 95.7% classification accuracy, respectively.
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.
This work preserves linear invariants in ensemble filters for non-Gaussian data assimilation.
problem Maintaining critical invariants like mass, stoichiometric balance, and charge in non-Gaussian data assimilation.
method Introducing a novel class of nonlinear ensemble filters using measure transport theory.
result Recovery of a constrained Kalman filter for Gaussian settings and combination with regularization techniques.
Neural networks predict substructures from mass spectra to identify chemical threats.
problem Identifying unknown chemical threats from mass spectra and formulas.
method Data-driven approach using neural networks to rank and match substructures.
result Substructure classifiers achieve over 90% micro F1-score and correctly identify structures in 88-71% of cases.
Populations of species in ecosystems are often constrained by availability of resources within their environment. In effect this means that a growth of one population, needs to be balanced by comparable reduction in populations of others. In neutral models of biodiversity all populations are assumed to change increment…
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.
SMILES2Vec learns chemical properties from SMILES strings without feature engineering.
problem Predicting chemical properties from SMILES strings without manual feature engineering.
method Deep RNN (SMILES2Vec) learns features from SMILES strings, optimized using Bayesian optimization.
result Optimized SMILES2Vec outperforms MLP neural networks and achieves 88% accuracy in predicting solubility.