Structured Prediction Energy Networks (SPENs) are a simple, yet expressive family of structured prediction models (Belanger and McCallum, 2016). An energy function over candidate structured outputs is given by a deep network, and predictions are formed by gradient-based optimization. This paper presents end-to-end lear…
On-device research index
arXiv research
A locally-built, LLM-digested index of recent arXiv papers in quant finance, geometry/topology, and statistical ML — keyword search served straight from SQLite on this machine.
169,051 papers · 148 categories
Trend · papers per month
48 results for “structured prediction energy networks”
Graph Structured Prediction Energy Networks model correlations for joint inference.
problem Joint inference over multiple variables with high-order correlations.
method Energy Networks for modeling explicit local and implicit higher-order correlations.
result Tractable inference with explicit modeling of correlations.
Structured prediction energy networks (SPENs; Belanger & McCallum 2016) use neural network architectures to define energy functions that can capture arbitrary dependencies among parts of structured outputs. Prior work used gradient descent for inference, relaxing the structured output to a set of continuous variables a…
We introduce structured prediction energy networks (SPENs), a flexible framework for structured prediction. A deep architecture is used to define an energy function of candidate labels, and then predictions are produced by using back-propagation to iteratively optimize the energy with respect to the labels. This deep a…
Trained SPENs with efficient search in reward function for structured prediction.
problem Expensive ground-truth labeling in structured output prediction.
method Efficient truncated randomized search in reward function for training SPENs.
result Local improvements and effective supervision for SPENs without labeled data.
STOIC improves energy demand forecasting with reliable uncertainty estimates.
problem Accurate point forecasts alone are insufficient for energy systems; reliable uncertainty estimates are needed.
method Integrates graph-based forecasting with tabular foundation models for zero-shot calibration of spatial-temporal residuals.
result STOIC delivers more reliable and robust uncertainty estimates for complex graph-structured energy time series.
GENN predicts drug interactions by modeling correlations between link labels.
problem Predicting drug-drug interactions with consideration of link type correlations.
method GENN uses graph energy neural networks to model link type correlations in DDI prediction.
result GENN outperforms baseline models by 13.77% and 5.01% in PR-AUC on two real-world datasets.
Meta-materials simulation sped up with energy surrogates.
problem Challenging simulation of complex meta-materials due to high-fidelity PDEs.
method Learned component-level surrogates using neural networks to model stored potential energy.
result Surrogates enable accurate macroscopic behavior simulation without full structure simulation.
Develops a new model for deep structured prediction with non-linear output transformations.
problem Limited neighborhood structure and inability to transform output space in deep structured models.
method Introduces a novel model that generalizes existing approaches and maintains applicability of inference techniques.
result Demonstrates improved flexibility and applicability of deep structured models through non-linear output transformations.
We introduce the Hierarchically Interacting Particle Neural Network (HIP-NN) to model molecular properties from datasets of quantum calculations. Inspired by a many-body expansion, HIP-NN decomposes properties, such as energy, as a sum over hierarchical terms. These terms are generated from a neural network--a composit…
Predictive Accuracy versus Interpretability in Energy Markets: A Copula-Enhanced TVP-SVAR Analysisq-fin.CP
Paper compares econometric models with machine learning for energy forecasting.
problem Tackles the trade-off between predictive accuracy and interpretability in energy markets.
method Integrates TVP-SVAR with copulas for forecasting energy--macro dynamics.
result Copula-enhanced econometric models provide interpretable insights while matching machine learning accuracy.
ShotgunCSP predicts crystal structures using machine learning, achieving high accuracy with minimal computation.
problem Predicting stable or metastable crystal structures of large systems.
method Noniterative screening using transfer learning and generative models.
result ShotgunCSP achieves 93.3% accuracy in benchmark tests with 90 different crystal structures.
GEBM improves uncertainty quantification in graph neural networks.
problem Challenges in quantifying epistemic uncertainty in graph neural networks.
method Energy-based model (EBM) that aggregates uncertainty at different structural levels.
result Significantly improves predictive robustness and achieves best separation of in-distribution and out-of-distribution data.
"How much energy is consumed for an inference made by a convolutional neural network (CNN)?" With the increased popularity of CNNs deployed on the wide-spectrum of platforms (from mobile devices to workstations), the answer to this question has drawn significant attention. From lengthening battery life of mobile device…
A new method relaxes molecules without needing non-equilibrium data.
problem Molecular relaxation requires understanding non-equilibrium structures.
method MoreRed: molecular relaxation by reverse diffusion with time step prediction.
result MoreRed learns a simpler pseudo potential energy surface.
Observing how deep neural networks understand physics through the energy spectrum of one-dimensional quantum mechanicsphysics.comp-ph
NNs accurately predict energy eigenvalues and other physical phenomena in 1D quantum mechanics.
problem Understanding how neural networks interpret physics.
method Training NNs to predict energy eigenvalues from potentials and testing their ability to generalize.
result NNs can predict physical phenomena not learned during training, indicating a new way of understanding physics.
Proposes NSSNNs to predict nonseparable Hamiltonian systems.
problem Predicting nonseparable Hamiltonian systems with coupled dynamics.
method Augmented symplectic time integrator to decouple position and momentum.
result Long-term, accurate, and robust predictions for large-scale Hamiltonian systems.
EBM predicts protein conformations at atomic scale using crystallized data.
problem Predicting the conformation of a side chain from its context within a protein structure.
method Energy-based model trained on crystallized protein data, evaluating performance on rotamer recovery task.
result EBM achieves performance close to state-of-the-art methods, including Rosetta energy function.
This paper presents a novel data-driven technique based on the spatiotemporal pattern network (STPN) for energy/power prediction for complex dynamical systems. Built on symbolic dynamic filtering, the STPN framework is used to capture not only the individual system characteristics but also the pair-wise causal dependen…
New theory shows predictive coding makes learning landscape easier to navigate.
problem Understanding the impact of predictive coding's inference procedure on learning efficiency.
method Analyzed the geometry of the energy landscape of deep linear networks, proving many non-strict saddles become strict in the equilibrated energy.
result All highly degenerate (non-strict) saddles of the loss become strict in the equilibrated energy, suggesting a more robust learning landscape.
MER-SDN uses machine learning to optimize energy efficiency in SDN networks.
problem Energy efficiency in SDN networks is challenging and impacts both economics and environment.
method Feature extraction, training, and testing phases of a machine learning framework.
result Achieves up to 25X speedup in predicting optimal parameters for energy efficient routing.
Site-specific graph neural network for predicting protonation energy of oxygenate moleculesphysics.chem-ph
Graph neural network predicts protonation energies of oxygen atoms in bio-oil molecules.
problem Predicting protonation energies of oxygen atoms in bio-oil molecules for chemical upgrading.
method Site-specific graph neural network approach using iterative local nonlinear embedding.
result Effective prediction of protonation energies of individual oxygen atoms in bio-oil molecules.
Empirical scoring functions based on either molecular force fields or cheminformatics descriptors are widely used, in conjunction with molecular docking, during the early stages of drug discovery to predict potency and binding affinity of a drug-like molecule to a given target. These models require expert-level knowled…
Model learns Lagrangian dynamics from images for better prediction and control.
problem Lack of interpretability and applicability to high-dimensional data like images.
method Unsupervised neural network model that learns Lagrangian dynamics from images using a coordinate-aware VAE.
result Model infers interpretable Lagrangian dynamics, enabling long-term prediction and synthesis of controllers.
New method calibrates uncertainty in molecular property predictions.
problem Uncalibrated uncertainty estimates in molecular property predictions.
method Message Passing Neural Networks with calibrated probabilistic predictive distribution.
result Accurate molecular formation energy predictions with well-calibrated uncertainty.
Novel method combines physics priors for energy-conserving dynamics.
problem Learning long-term dynamics of complex physical systems from noisy data.
method Variational Integrator Graph Networks integrating energy constraint, high-order symplectic integrators, and graph neural networks.
result Improves predictive performance across single and many-body problems.
A deep neural network based architecture was constructed to predict amino acid side chain conformation with unprecedented accuracy. Amino acid side chain conformation prediction is essential for protein homology modeling and protein design. Current widely-adopted methods use physics-based energy functions to evaluate s…
Novel ML model predicts solvation free energies from atom interactions.
problem Predicting solvation free energies from atomistic interactions.
method Two encoding functions extract atomic feature vectors, interactions calculated by inner product.
result Outstanding performance and transferability on 6,493 experimental measurements.
Research compares MLP and MLR models for Balkan energy consumption predictions.
problem Predicting energy consumption in the Balkans using demographic and economic parameters.
method Applied multiple linear regression and multilayer perceptron models to data from 1995-2014.
result Multilayer perceptron model predicts energy consumption better than multiple regression model.
Machine Learning for Quantum Dynamics: Deep Learning of Excitation Energy Transfer Propertiesphysics.chem-ph
Understanding the relationship between the structure of light-harvesting systems and their excitation energy transfer properties is of fundamental importance in many applications including the development of next generation photovoltaics. Natural light harvesting in photosynthesis shows remarkable excitation energy tra…
Dissipative SymODEN: Encoding Hamiltonian Dynamics with Dissipation and Control into Deep Learningcs.LG
Dissipative SymODEN learns dynamics with dissipation and control from data.
problem Learning dynamics with dissipation and control from observed data.
method Dissipative SymODEN encodes port-Hamiltonian dynamics into a deep learning architecture.
result The learned model reveals key aspects of the system, such as inertia, dissipation, and potential energy.
This work is about recognizing human activities occurring in videos at distinct semantic levels, including individual actions, interactions, and group activities. The recognition is realized using a two-level hierarchy of Long Short-Term Memory (LSTM) networks, forming a feed-forward deep architecture, which can be tra…
Neural Message Passing with Edge Updates for Predicting Properties of Molecules and Materialsstat.ML
Neural message passing on molecular graphs is one of the most promising methods for predicting formation energy and other properties of molecules and materials. In this work we extend the neural message passing model with an edge update network which allows the information exchanged between atoms to depend on the hidde…
Novel framework finds globally optimal energy-efficient power control in wireless networks.
problem Energy-efficient power control in wireless networks.
method Branch-and-bound procedure with problem-specific bounds for faster convergence.
result Global solution for common energy-efficient power control problems with reduced complexity.
DenSNet learns electron densities for molecular dynamics, enabling accurate spectroscopic predictions.
problem Lack of accurate electronic observables in MLIPs for molecular dynamics.
method DenSNet uses SE(3)-equivariant neural networks to predict electron densities and total energy.
result DenSNet predicts infrared spectra with excellent agreement to experimental data.
Predictive coding networks are shown to be stable, robust, and converge faster than backpropagation.
problem Stability, robustness, and convergence of predictive coding networks.
method Dynamical systems theory and Lyapunov stability analysis.
result Predictive coding networks are Lyapunov stable and converge faster than backpropagation.
AI-Powered Energy Algorithmic Trading: Integrating Hidden Markov Models with Neural Networksq-fin.PM
Dual model combines HMM and neural networks for energy trading during volatile periods.
problem Optimizing energy trading performance during market volatility.
method Integrates Hidden Markov Models and neural networks with Black-Litterman portfolio optimization.
result Achieved 83% return with Sharpe ratio 0.77 during COVID period.
Comparison of Atom Representations in Graph Neural Networks for Molecular Property Predictionphysics.chem-ph
Study compares atom representations in graph neural networks for molecular properties.
problem Incorrect attribution of results in molecular property prediction due to varying atom features.
method Evaluated multiple atom representations on free energy, solubility, and metabolic stability predictions.
result Different atom representations can lead to varying predictive performance in graph neural networks.
Structured Radial Basis Function Network: Modelling Diversity for Multiple Hypotheses Predictioncs.LG
s-RBFN integrates multiple hypotheses for efficient and diverse prediction.
problem Integrating multiple hypotheses into learning models for regression.
method Structured Radial Basis Function Network (s-RBFN) using Voronoi tessellations and least-squares training.
result s-RBFN achieves superior generalization and efficiency compared to other models.
Efficient neural network improves disaggregation of home energy usage.
problem Estimating power consumption of individual appliances from total home power.
method Fully convolutional neural network architecture with improved computational efficiency.
result Achieves state-of-the-art disaggregation performance with reduced training and prediction times.
Improved generative models using overparametrized shallow neural networks.
problem Improving generative models for data with hidden low-dimensional structure.
method Using energy-based models with overparametrized shallow neural networks as approximators.
result Models trained in the 'active' regime outperform those in the 'lazy' or kernel regime, leading to better adaptivity to hidden structure.
Deep learning has the potential to revolutionize quantum chemistry as it is ideally suited to learn representations for structured data and speed up the exploration of chemical space. While convolutional neural networks have proven to be the first choice for images, audio and video data, the atoms in molecules are not …
A2I Transformer: Permutation-equivariant attention network for pairwise and many-body interactions with minimal featurizationphysics.comp-ph
A2I Transformer predicts atom energies from coordinates, avoiding heavy featurization.
problem Efficiently predicting atom energies from molecular coordinates with minimal featurization.
method End-to-end model using self-attention, permutation-equivariant.
result Stable predictions with significantly smaller errors than molecular dynamics simulations.
Algorithm learns latent variables for thermodynamically-consistent deep neural networks.
problem Predicting time evolution of large-scale physical systems with thermodynamic consistency.
method Sparse autoencoders and structure-preserving neural networks.
result Method conserves total energy and entropy inequality for both conservative and dissipative systems.
Deep neural networks are workhorse models in machine learning with multiple layers of non-linear functions composed in series. Their loss function is highly non-convex, yet empirically even gradient descent minimisation is sufficient to arrive at accurate and predictive models. It is hitherto unknown why are deep neura…
Paper presents ADEPOS framework for energy-efficient anomaly detection.
problem Energy and bandwidth limitations in IoT systems.
method Low precision computing and adaptive neural networks.
result 8.95X energy savings with no loss in detection accuracy.
Develops neural networks that follow thermodynamics principles.
problem Learning physical systems from data while respecting thermodynamics.
method Uses feedforward neural networks and the GENERIC formalism to enforce metriplectic structure.
result Predictions comply with first and second principles of thermodynamics.
Proposes linking energy and force uncertainty in deep learning potentials.
problem Uncertainty in predicted energies and forces in machine learning models.
method Introduces a spatially correlated noise process to link energy and force uncertainty.
result Demonstrates the approach on molecular datasets, linking energy and force uncertainties.