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.
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.
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.
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…
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.
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.
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 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.
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 …
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.
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.
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.
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.
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.
Microbial identification is a central issue in microbiology, in particular in the fields of infectious diseases diagnosis and industrial quality control. The concept of species is tightly linked to the concept of biological and clinical classification where the proximity between species is generally measured in terms o…
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.
Deep CNNs struggle with rare taxa; one-class classifiers help identify them.
problem Efficiently identifying rare benthic macroinvertebrates in insect monitoring.
method Combining deep CNNs with one-class classifiers to identify rare taxa.
result The proposed approach can improve rare species identification, supporting automation.
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.
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.
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.
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%.
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.
Deep learning identifies 30 common bacterial pathogens from Raman spectra.
problem Rapid and accurate identification of pathogenic bacteria.
method State-of-the-art deep learning applied to large Raman spectroscopy dataset.
result 99.0% accuracy in identifying 30 common bacterial pathogens.
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.
Automated system identifies and counts insects from images.
problem Manual sorting and identification of insect samples is time-consuming and limits biodiversity mapping.
method Robot-enabled image-based identification machine using CNNs.
result Classification accuracy of 0.980 for initial dataset. New method uses UAV imagery and ML to map crops and weeds.
problem Mapping crops and weeds at high resolution.
method Machine Learning algorithms trained on expert-masked images.
result Maps with >90% identification efficiency at 5m altitude.
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).
Deep learning identifies plant stresses accurately and quantitatively.
problem Manual inspection of plant stresses is subjective and time-consuming.
method Developed an explainable deep learning model using gradient-weighted class activation mapping.
result Model accurately identifies and quantifies diverse foliar stresses in soybeans and other species.
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.
Deep learning system speeds up wildlife species identification from camera trap images.
problem Manual review of camera trap images is slow and resource-intensive.
method Combines machine and human intelligence for active learning.
result Matches state-of-the-art accuracy with minimal manual labels.
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.
ChemBoost predicts protein-ligand binding affinity using SMILES syntax.
problem Predicting high affinity drug-target interactions from sequence similarity alone.
method ChemBoost uses SMILES syntax to represent ligands as documents and proteins as sequences or ligand-centric features. It learns chemical word embeddings and predicts affinities using eXtreme Gradient Boosting.
result ChemBoost outperforms state-of-the-art systems in predicting protein-ligand affinities.
System accurately identifies birds in real-world settings.
problem Identifying birds in diverse, realistic environments.
method Trained kNN and SVM classifiers on crowd-sourced audio data.
result Both classifiers perform similarly, with kNN offering flexibility.
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.
Machine learning identified 13 key equations for distillation column dynamics.
problem Identify governing laws for complex engineered systems.
method Sparse Identification of Non-Linear Dynamics (SINDy) applied to distillation column data.
result Reduced 1000s of equations to 13 interpretable terms.
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.
Automated malaria diagnosis from field slides achieves accurate results.
problem Challenges in analyzing field-prepared thin blood film microscopy images.
method Fully automated framework using machine learning, including CNNs trained on diverse field samples.
result Results are close to sufficient for drug resistance monitoring and clinical use-cases.
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.
Modeling air pollutants using data-driven techniques and sparse identification of nonlinear dynamics.
problem Predicting concentrations of air pollutants using hidden physical laws.
method Sparse identification of nonlinear dynamics (SINDy) for parsimonious systems of ordinary differential equations.
result More than half of the critical points are saddle points, indicating system instability.
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.
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.