Modeling financial markets as gas molecules, the paper predicts phase transitions similar to water and steam.
problem Understanding the dynamics of financial markets through phase transitions.
method Developed a lattice gas model equivalent to the Ising model on a social network, analyzing critical exponents and auto-correlations.
result Financial market dynamics exhibit phase transition-like behavior, with critical exponents analogous to water and steam.
Modof-pipe optimizes molecules by modifying a single site, outperforming state-of-the-art methods.
problem Improving drug candidates' properties through chemical modification.
method Deep generative model Modof over molecular graphs for molecule optimization.
result Modof-pipe achieves significant improvements in octanol-water partition coefficient and molecule similarity constraints.
Optimal neuron activation functions improve neural network performance.
problem Limited expressive power of standard neuron activation functions in neural networks.
method Additive Gaussian process regression to construct individual neuron activation functions.
result Optimal neuron activation functions lead to better performance and reduced overfitting.
MACE architecture outperforms alternatives in various molecular and materials science tasks.
problem Improving machine learning force fields for diverse molecular and materials science applications.
method Evaluation of MACE architecture on various datasets and tasks, demonstrating data efficiency and excellent performance.
result MACE architecture generally outperforms alternatives across a wide range of systems, including amorphous carbon, universal materials modelling, and organic chemistry.
New normalizing flows model molecular crystal structures.
problem Modeling positions and orientations of molecules in crystals.
method Smooth flows on unit quaternions for rigid body motion, using double cover property.
result Trained flows can generate Boltzmann distributions of molecules.
GEGL uses genetic experts to improve deep learning for molecular design.
problem Designing molecules with desired properties using deep learning.
method Genetic expert-guided learning (GEGL) framework for training DNN.
result Significantly improves molecular design, achieving high scores on benchmarks.
Research develops a water quality prediction model using LSTM.
problem Global degradation of water resources and need for optimal water quality monitoring.
method Developed a multivariate water quality prediction model using LSTM and historical data.
result Multiple step LSTM model achieved RMSE of 0.227 mg/L.
Deep learning enhances water resources management through data analysis.
problem Data volume and variety in water resources management.
method Systematic review of deep learning applications in hydrology and water resources.
result Deep learning improves water resources monitoring, prediction, and classification.
Considering the interdependencies between water and electricity use is critical for ensuring conservation measures are successful in lowering the net water and electricity use in a city. This water-electricity demand nexus will become even more important as cities continue to grow, causing water and electricity utiliti…
According to the United Nations World Water Assessment Programme, every day, 2 million tons of sewage and industrial and agricultural waste are discharged into the worlds water. In order to address this pervasive issue of increasing water pollution, while ensuring that the global population has an efficient, accurate, …
Time-lagged autoencoders (TAEs) have been proposed as a deep learning regression-based approach to the discovery of slow modes in dynamical systems. However, a rigorous analysis of nonlinear TAEs remains lacking. In this work, we discuss the capabilities and limitations of TAEs through both theoretical and numerical an…
Model forecasts water demand with probabilistic multi-step-ahead approach.
problem Accurate probabilistic forecasts of water demand for operational control.
method Time series model with Lasso for high-dimensional feature space.
result Accurate, interpretable, and fast computable forecasting model.
In this paper, we present a regression framework involving several machine learning models to estimate water parameters based on hyperspectral data. Measurements from a multi-sensor field campaign, conducted on the River Elbe, Germany, represent the benchmark dataset. It contains hyperspectral data and the five water p…
A model for groundwater trading among stakeholders.
problem Groundwater trading among stakeholders in a basin.
method Optimization of production by agents considering water rights, consumption, and trading.
result Characterization of Nash equilibrium in a 1-period setting and initial insights into multi-period game.
The study forecasts water quality from satellite data using machine learning.
problem Predicting future water quality from satellite data for coastal regions.
method Decomposed time series into components and used machine learning models (SARIMA, regression, neural network).
result Regression and neural network models are best at predicting Chl-a, SARIMA model best at FLH and SST.
Predict water pipe failures using machine learning and survival analysis.
problem Difficulty in accessing water pipes for maintenance.
method Classical and modern classifiers for short-term prediction, survival analysis for long-term forecast, and oversampling technique for imbalanced data.
result Identifies important risk factors for water pipe failures.
Water balance models (WBMs) are often employed to understand regional hydrologic cycles over various time scales. Most WBMs, however, are physically-based, and few employ state-of-the-art statistical methods to reconcile independent input measurement uncertainty and bias. Further, few WBMs exist for large lakes, and mo…
Quantile regression improves urban water demand forecasting.
problem Improving probabilistic urban water demand forecasting.
method Comparing five quantile regression algorithms and their combinations for one-day ahead forecasting.
result Linear boosting algorithm performs best for probabilistic urban water demand forecasting.
Energy consumption for hot water production is a major draw in high efficiency buildings. Optimizing this has typically been approached from a thermodynamics perspective, decoupled from occupant influence. Furthermore, optimization usually presupposes existence of a detailed dynamics model for the hot water system. The…
When the residents of Flint learned that lead had contaminated their water system, the local government made water-testing kits available to them free of charge. The city government published the results of these tests, creating a valuable dataset that is key to understanding the causes and extent of the lead contamina…
A new method predicts electron density accurately from atom-centered models.
problem Predicting electron density accurately from atom-centered models.
method Gradient-based approach to minimize loss function in an optimized sparse feature space.
result Extremely accurate predictions of electron density and total energies.
LightGBM outperforms other models in predicting pH values in Georgia, USA.
problem Accurate water quality prediction for effective resource management and pollution mitigation.
method Five distinct predictive models (linear regression, Random Forest, XGBoost, LightGBM, MLP neural network) were assessed for pH value forecasting in Georgia, USA.
result LightGBM achieved the highest average precision in predicting pH values.
Purpose: To investigate the feasibility of myelin water content quantification using fast dual-echo steady-state (DESS) scans and machine learning with kernels. Methods: We optimized combinations of steady-state (SS) scans for precisely estimating the fast-relaxing signal fraction ff of a two-compartment signal model, …
Paper proposes a method to design molecules with specific properties.
problem Designing molecules with desired chemical and biological properties.
method Energy-based model in latent space, SGDS algorithm for gradual distribution shifting.
result Method achieves strong performances on various molecule design tasks.
Light pillars over rippled water appear parallel due to projection geometry.
problem Light pillars over rippled water appear parallel.
method Developing a geometric optics model
result The phenomenon is explained using the specular reflection rule, projection geometry, and physics of surface slopes.
Machine learning predicts liquid water properties from cluster data.
problem Accuracy of bulk properties from machine-learned potentials is limited by training data.
method Local, atom-centred descriptors enable prediction of bulk properties from cluster data.
result Excellent agreement with experimental and theoretical counterparts of liquid water properties.
Water saturation is an important property in reservoir engineering domain. Thus, satisfactory classification of water saturation from seismic attributes is beneficial for reservoir characterization. However, diverse and non-linear nature of subsurface attributes makes the classification task difficult. In this context,…
Deep generative models are able to suggest new organic molecules by generating strings, trees, and graphs representing their structure. While such models allow one to generate molecules with desirable properties, they give no guarantees that the molecules can actually be synthesized in practice. We propose a new molecu…
Although machine learning has been successfully used to propose novel molecules that satisfy desired properties, it is still challenging to explore a large chemical space efficiently. In this paper, we present a conditional molecular design method that facilitates generating new molecules with desired properties. The p…
As the issue of freshwater shortage is increasing daily, it is critical to take effective measures for water conservation. According to previous studies, device level consumption could lead to significant freshwater conservation. Existing water disaggregation methods focus on learning the signatures for appliances; how…
Study predicts coastal water quality using machine learning, identifying salinity as key factor.
problem Predicting and managing coastal water quality for public health and tourism.
method Machine learning models (Catboost, Xgboost, Random Forests, Support Vector Regression, Artificial Neural Networks) trained on environmental data.
result Catboost algorithm performed best, with R² values of 0.71 and 0.68 for E. Coli and enterococci predictions.
RS-HDMR-GPR simplifies complex functions with machine-learned lower-dimensional terms.
problem Representing and understanding complex multidimensional functions with sparse data.
method Random Sampling High Dimensional Model Representation Gaussian Process Regression (RS-HDMR-GPR).
result Facilitates recovery of functional dependence and adds insight into input variable importance.
Machine learning models estimate nutrient concentrations from water quality surrogates.
problem Estimating high frequency nutrient concentrations from limited in-situ measurements.
method Used machine learning (Random Forests) to estimate nutrient concentrations using surrogate measures.
result Reduced RMSE by up to 60.1% compared to linear models, with additional sensors not providing significant benefits.
In de novo drug design, computational strategies are used to generate novel molecules with good affinity to the desired biological target. In this work, we show that recurrent neural networks can be trained as generative models for molecular structures, similar to statistical language models in natural language process…
A new model designs molecules with desired properties.
problem Finding molecules with optimal chemical or biological properties.
method A latent prompt Transformer model with three components: latent vector, molecule generation, and property prediction.
result The model achieves state-of-the-art performance on molecule design tasks.
SILVR generates new molecules fitting protein binding sites.
problem Generating novel small molecule compounds for drug design.
method Selective Iterative Latent Variable Refinement (SILVR) for diffusion-based molecule generation.
result SILVR can generate new molecules similar in shape to original fragments without protein knowledge.
GCDM generates valid large 3D molecules and optimizes existing molecules.
problem Lack of geometric properties in 3D molecule generation models.
method Introduces Geometry-Complete Diffusion Model (GCDM) using equivariant GNNs.
result Significantly outperforms existing models in 3D molecule generation and optimization.
Improved RL model for fragment-based molecule generation.
problem Generating molecules with high docking scores.
method Thorough reproduction, scrutiny, and improvement of the FREED model.
result The improved model produces molecules with superior docking scores.
Deep learning (DL), a new-generation of artificial neural network research, has transformed industries, daily lives and various scientific disciplines in recent years. DL represents significant progress in the ability of neural networks to automatically engineer problem-relevant features and capture highly complex data…
Hybrid model predicts flow and pressure in water systems.
problem Predicting flow and pressure in water distribution systems with complex spatial-temporal correlations.
method Hybrid dual-stage spatial-temporal attention-based recurrent neural networks (hDS-RNN).
result Our model outperformed 9 baseline models in flow and pressure series prediction.
Generative model learns to create molecules with multiple properties using interpretable substructures.
problem Creating molecules with multiple chemical properties is challenging.
method Compose molecules from substructures identified as responsible for each property, using graph generative models.
result Significant improvements in accuracy, diversity, and novelty of generated compounds over state-of-the-art baselines.
A new deep model generates molecules by fragments, improving validity and uniqueness.
problem Generating valid and unique molecules using deep learning.
method Develops a language model for molecular fragments, using frequency-based masking.
result Significantly outperforms other language model-based competitors in molecule generation.
We present a framework, which we call Molecule Deep Q-Networks (MolDQN), for molecule optimization by combining domain knowledge of chemistry and state-of-the-art reinforcement learning techniques (double Q-learning and randomized value functions). We directly define modifications on molecules, thereby ensuring 100…
Method reduces model bias in water temperature prediction using physics-guided GNNs.
problem Model bias in traditional physics-based models across different income and education levels.
method Physics-guided GNNs with refined neighbor selection and weights.
result Preserves equitable performance across different sensitive groups in the Delaware River Basin.
Combines machine learning and convex limiting for accurate subgrid flux modeling in shallow-water equations.
problem Accurate subgrid flux modeling in shallow-water equations.
method Machine learning and flux limiting for property-preserving subgrid scale modeling.
result The proposed method produces meaningful closures even in untrained scenarios.
In this study, we intend to solve a mutual information problem in interacting molecules of any type, such as proteins, nucleic acids, and small molecules. Using machine learning techniques, we accurately predict pairwise interactions, which can be of medical and biological importance. Graphs are are useful in this prob…
Molecule optimization is about generating molecule Y with more desirable properties based on an input molecule X. The state-of-the-art approaches partition the molecules into a large set of substructures S and grow the new molecule structure by iteratively predicting which substructure from S to add. However, s…
Generative neural network designs novel 3D molecules with specified properties.
problem Designing molecules with desired properties in chemistry.
method Conditional generative neural network for 3D molecular structures.
result Demonstrated utility in generating novel molecules with specified motifs or composition.