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.
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…
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.
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.
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.
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.
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.
Machine learning advances chemistry and materials science by enabling large-scale exploration of chemical space based on quantum chemical calculations. While these models supply fast and accurate predictions of atomistic chemical properties, they do not explicitly capture the electronic degrees of freedom of a molecule…
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.
Although a key driver of Earth's climate system, global land-atmosphere energy fluxes are poorly constrained. Here we use machine learning to merge energy flux measurements from FLUXNET eddy covariance towers with remote sensing and meteorological data to estimate net radiation, latent and sensible heat and their uncer…
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.
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.
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.
We present Breizhcrops, a novel benchmark dataset for the supervised classification of field crops from satellite time series. We aggregated label data and Sentinel-2 top-of-atmosphere as well as bottom-of-atmosphere time series in the region of Brittany (Breizh in local language), north-east France. We compare seven r…
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.
This paper describes a novel deep learning-based method for mitigating the effects of atmospheric distortion. We have built an end-to-end supervised convolutional neural network (CNN) to reconstruct turbulence-corrupted video sequence. Our framework has been developed on the residual learning concept, where the spatio-…
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.
We introduce a new molecular dataset, named Alchemy, for developing machine learning models useful in chemistry and material science. As of June 20th 2019, the dataset comprises of 12 quantum mechanical properties of 119,487 organic molecules with up to 14 heavy atoms, sampled from the GDB MedChem database. The Alchemy…
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…
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.
Much of the recent work on learning molecular representations has been based on Graph Convolution Networks (GCN). These models rely on local aggregation operations and can therefore miss higher-order graph properties. To remedy this, we propose Path-Augmented Graph Transformer Networks (PAGTN) that are explicitly built…
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.
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.
Accelerated RPCholesky speeds up kernel matrix approximations.
problem Efficiently approximating large kernel matrices.
method Accelerated randomly pivoted Cholesky (RPCholesky) with block matrix computations and rejection sampling.
result Approximates kernel matrices up to 40 times faster.
In this paper, we consider the use of structure learning methods for probabilistic graphical models to identify statistical dependencies in high-dimensional physical processes. Such processes are often synthetically characterized using PDEs (partial differential equations) and are observed in a variety of natural pheno…
Machine learning aids excited-state molecular dynamics studies.
problem Challenges in studying electronically excited states of molecules.
method Employing machine learning techniques for excited-state molecular dynamics.
result Highlight successes and challenges in machine learning for excited-state processes.
Retro* uses neural networks to efficiently find high-quality synthetic routes in organic chemistry.
problem Finding efficient synthetic routes in organic chemistry is challenging due to the vast search space.
method Retro* is a neural-based A*-like algorithm that learns a neural search bias to guide efficient best-first search.
result Retro* outperforms existing methods in both success rate and solution quality while being more efficient.