Optimized DMD for fast atmospheric chemistry forecasting.
problem Forecasting global atmospheric chemistry dynamics efficiently.
method Optimized Dynamic Mode Decomposition (DMD) for reduced order modeling.
result Significant improvement in computational speed and interpretability.
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.
M-CaStLe discovers causal structures in multivariate space-time data.
problem Challenges in causal graph discovery for high-dimensional gridded data.
method Generalizes CaStLe to multivariate analyses, using local embeddings and pooling spatial replicates.
result More accurately recovers multivariate causal structure and identifies physical dynamics.
New method uses neural networks to interpolate stellar atmospheres with high precision.
problem Recover precise stellar model atmospheres from grids of models.
method Deep neural network with 1D convolutional auto-encoder for feature extraction.
result Higher precision compared to traditional methods.
TRAKNN detects rare atmospheric trajectories efficiently.
problem Detecting rare atmospheric anomalies over long periods.
method Unsupervised, recurrence-based kNN algorithm.
result Rare trajectories correspond to physical anomalies.
New model identifies anticyclonic patterns causing drought and heat.
problem Identifying atmospheric drivers of drought and heat.
method Smoothed convolutional neural network classifier for anticyclonic circulations.
result Helps identify important drivers of hot and dry extremes in climate simulations.
TemperatureGAN generates hourly atmospheric temperature data with high fidelity.
problem Generating accurate hourly atmospheric temperature data for climate risk assessment.
method Generative Adversarial Network (GAN) conditioned on months, locations, and time periods.
result TemperatureGAN produces high-fidelity hourly atmospheric temperature data with good spatial and temporal consistency.
ChemCrow enhances LLMs for chemistry tasks, automating complex chemical processes.
problem Limited access to computational chemistry tools for large-language models.
method Integrating 18 expert-designed chemistry tools into an LLM (ChemCrow).
result ChemCrow autonomously plans and executes chemical syntheses and discoveries.
A CNN method removes atmospheric distortion from video sequences.
problem Mitigating atmospheric distortion in video sequences.
method End-to-end supervised convolutional neural network (CNN) with residual learning.
result The method outperforms existing techniques in terms of image quality and speed.
Reduced-order model improves LES for atmospheric pollutant dispersion.
problem Accurate near-field pollutant concentration tracking in urban areas.
method Combining POD and GPR for non-intrusive reduced-order modeling.
result Component-by-component optimization captures spatial scales in high-order modes.
Reaction prediction remains one of the major challenges for organic chemistry, and is a pre-requisite for efficient synthetic planning. It is desirable to develop algorithms that, like humans, "learn" from being exposed to examples of the application of the rules of organic chemistry. We explore the use of neural netwo…
Deep QMC methods use neural networks to solve quantum chemistry problems.
problem Solving the electronic Schrödinger equation from first principles.
method Quantum Monte Carlo with neural network wavefunctions.
result Highly accurate solutions at reduced computational cost.
TelePiT improves S2S forecasting by integrating physics and teleconnections.
problem Challenges in subseasonal-to-seasonal climate forecasting due to chaotic dynamics and complex interactions.
method Integrates physics and teleconnections into a transformer architecture with spherical embedding and multi-scale physics-informed neural ODE.
result Significantly outperforms state-of-the-art methods across all forecast horizons.
Study compares two methods for predicting extreme atmospheric events.
problem Forecasting threshold exceedances of atmospheric variables like temperature and wind speed.
method Direct vs. full distribution probabilistic methods for rare events.
result Full distribution approach outperforms direct method for extreme events.
ClimART dataset benchmarks ML emulators for atmospheric RT in climate models.
problem Lack of a comprehensive dataset and standardized practices for ML benchmarking in climate models.
method Builds ClimART, a large dataset with over 10 million samples, and presents novel baselines.
result Indicates shortcomings of prior datasets and network architectures.
Unified machine learning predicts molecular wavefunctions efficiently.
problem Lack of explicit electronic structure in machine learning models for chemistry.
method Deep neural network for quantum mechanical wavefunction prediction.
result Efficient prediction of molecular wavefunctions with full electronic structure access.
Generative adversarial networks generate realistic, time-evolving high-resolution atmospheric fields.
problem Improving spatial resolution of low-resolution atmospheric images.
method Recurrent, stochastic super-resolution GAN for generating ensembles of time-evolving high-resolution atmospheric fields.
result The GAN produces realistic, temporally consistent super-resolution sequences for radar-measured precipitation and cloud optical thickness.
New clustering method improves climate data analysis in Lesser Antilles.
problem Inducing undesirable effects in clustering algorithms using Euclidean distance.
method Replacing Euclidean distance with Expert Deviation (ED) based on symmetrized Kullback-Leibler divergence.
result KMS-ED produces more interpretable clusters with better discrimination of daily situations.
FLUXCOM merges eddy covariance data with remote sensing to estimate global energy fluxes.
problem Poorly constrained global land-atmosphere energy fluxes.
method Machine learning to merge eddy covariance data with remote sensing and meteorological data.
result Estimates of net radiation, sensible heat, and evapotranspiration with uncertainties.
Alchemy dataset benchmarks AI models in chemistry.
problem Lack of diverse molecular datasets for AI models in chemistry.
method Developed a new molecular dataset with 119,487 organic molecules and benchmarked AI models on it.
result Demonstrated the usefulness of new data in validating and developing machine learning models for chemistry.
ML4Chem offers a user-friendly platform for developing and deploying machine learning models in chemistry.
problem Developing and deploying machine learning models in chemistry and materials science.
method User-experience design, six core building blocks: data, featurization, models, model optimization, inference, and visualization.
result Ease of use and functionality of the atomistic module for neural networks and kernel ridge regression.
BERT learns molecular substructures for chemistry problems.
problem Predicting chemical properties and synthesizing molecules.
method Transformer-based BERT model on molecule string representations, attention visualization.
result BERT learns to represent functional groups and atoms for various chemical properties.
Study examines how taxes affect wealth inequality in economic models.
problem Reducing economic inequality in models of economic activity.
method Examined Artificial Chemistry models and various tax measures.
result Effective tax measures can reduce economic inequality.
Derives symmetric and antisymmetric kernels for quantum physics and chemistry applications.
problem Efficiently handling symmetries and antisymmetries in machine learning for quantum physics and chemistry.
method Symmetrizing and antisymmetrizing conventional kernels, analyzing feature space dimensions, proving kernel properties, proposing Slater determinant representation.
result Efficient evaluation of antisymmetric Gaussian kernels even in high-dimensional state spaces, significant reduction in training data size.
Researchers provide high-order approximations of slow invariant manifolds for atmospheric models.
problem Constructing slow invariant manifolds for atmospheric models with high accuracy.
method Flow Curvature Method
result Eighteenth-order approximation of the slow manifold for generalized model, thirteenth-order for conservative model.
The aim of this paper is to construct natural geometrical objects on the 1-jet space J^1(T,R^5), where T/subsetR, like a non-linear connection, a generalized Cartan connection, together with its d-torsions and d-curvatures, a jet electromagnetic d-field and a jet Yang-Mills energy, starting from the given Lorenz atm…
Time-aware deep learning methods improve spatial downscaling of atmospheric pollutants.
problem Transform coarse satellite data of atmospheric pollutants into high-resolution fields.
method Super-resolution deep residual networks and UNet architectures are extended with a temporal module encoding observation time.
result Temporal modules significantly improve downscaling performance and convergence speed.
Graphs predict reaction conditions for organic chemistry.
problem Predicting specific reaction conditions in organic chemistry.
method Graph Neural Networks (GNNs) for modeling reaction graphs.
result GNNs can identify specific graph features affecting reaction conditions.
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.
Framework optimizes expensive manufacturing processes efficiently.
problem Optimizing input parameters for advanced manufacturing methods.
method Bayesian optimization with tailored acquisition function and parallel acquisition.
result Framework efficiently finds optimal parameters with minimal process cost.
The paper predicts run times for Gaussian chemistry code.
problem Accurate run time prediction for complex scientific codes.
method Characterized data set, explored regression methods.
result Promising future directions for run time prediction.
This work improves chemistry modeling by jointly learning reaction progress variables and look-up models.
problem Jointly modeling turbulent combustion requires solving both chemistry and flow systems simultaneously, which is computationally expensive.
method Developed a deep neural network architecture that jointly learns reaction progress variables and look-up models, improving accuracy.
result Joint learning yields more accurate results in chemistry modeling.
New neural networks explain quantum chemistry predictions atomically.
problem Need for interpretable quantum chemical models.
method Atomistic neural networks and aggregation of atom-wise contributions.
result Atom-wise explanations reveal chemical insights.
A new model explains protein interactions via electron delocalization.
problem Understanding how protein interactions affect each other.
method Quantized discrete differential geometry of n-simplices.
result Allosteric regulation follows from the model of interactions.
Review of automation's role in chemical discoveries.
problem Improving autonomous discovery in chemistry.
method Classification of discovery types, assessment of autonomy, case studies.
result Rapid advancements in automation and machine learning are transforming experimentation and modeling.
New dataset abla2DFT for drug-like molecules benchmarks neural network potentials.
problem Lack of large, diverse datasets for training neural network potentials in quantum chemistry.
method Developed a new dataset abla2DFT containing energies, forces, and molecular properties for drug-like molecules. result First dataset with relaxation trajectories for drug-like molecules.
Modeling wildfire aerosols using satellite data to predict solar radiation reduction.
problem Accurately estimate and predict AOD propagation from wildfires using multi-source satellite data.
method Physics-informed statistical modeling integrating multi-source satellite data with an advection-diffusion equation.
result The proposed approach accurately predicts AOD propagation and demonstrates model interpretability.
Study explains Graph Convolutional Networks decisions.
problem Difficulty in understanding Graph Network decisions.
method Gradient-based and decomposition-based techniques.
result Sets groundwork for future explainability development.
New solar tracking system uses computer vision and low-cost hardware.
problem Current solar tracking systems are expensive and have operational issues.
method Low-cost hardware, computer vision, and deep learning.
result The new system shows great potential and can improve solar tracking performance.
We construct and analyze symmetrized delay correlation matrices for empirical data sets for atmopheric and financial data to derive information about correlation between different entities of the time series over time. The information about correlations is obtained by comparing the results for the eigenvalue distributi…
Metrics stabilize persistent homology in data analysis.
problem Stabilizing invariants for characterizing connectivity structures in data.
method Using contour functions to define metrics for rank invariants.
result Optimal contours provide robust descriptors of spatial patterns.
BreizhCrops dataset for crop type mapping from satellite imagery.
problem Classifying field crops from satellite time series data.
method Aggregated Sentinel-2 time series data, compared seven deep neural networks.
result Demonstrated the effectiveness of deep learning models for crop type mapping.
The rise and fall of artificial neural networks is well documented in the scientific literature of both computer science and computational chemistry. Yet almost two decades later, we are now seeing a resurgence of interest in deep learning, a machine learning algorithm based on multilayer neural networks. Within the la…
Olympus benchmarks optimization algorithms for noisy experiments.
problem Benchmarking optimization algorithms on realistic experimental scenarios is challenging.
method Introduces Olympus, a software package for benchmarking optimization algorithms on synthetic experiments.
result Mitigates barriers in benchmarking optimization algorithms on realistic experimental scenarios.
We present chemlambda (or the chemical concrete machine), an artificial chemistry with the following properties: (a) is Turing complete, (b) has a model of decentralized, distributed computing associated to it, (c) works at the level of individual (artificial) molecules, subject of reversible, but otherwise determinist…
Kernelized PCovR reveals structure-property relations in chemistry and materials.
problem Understanding structure-property relations in complex systems.
method Kernel Principal Covariates Regression (kernel PCovR) with sparsification.
result Kernelized PCovR effectively reveals and predicts structure-property relations.
Deep neural network predicts molecular wave functions in minimal basis.
problem Improving accuracy and efficiency in quantum chemistry calculations.
method Adapted SchNet for Orbitals (SchNOrb) model in quasi-atomic minimal basis.
result Model accurately predicts molecular orbital energies and wavefunctions for large molecules.
Improved weather forecasting using deep CNN on cubed-sphere grid.
problem Global weather prediction accuracy and speed.
method Deep convolutional neural network (CNN) on cubed-sphere grid, offline mapping, loss minimization.
result Significantly improved weather forecasts, indefinitely stable, realistic patterns at long lead times.