New model predicts molecular wavefunctions and densities with unprecedented accuracy.
problem Challenging task of predicting wavefunctions due to molecular rotations.
method Introduces SE(3)-equivariant operations for deep learning.
result Achieves speedups and error reductions over ab initio methods.
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).
Enhanced VMC methods improve neural wavefunction training.
problem Efficiently training neural wavefunctions in VMC to converge to energy minimum.
method Rayleigh-Gauss-Newton (RGN) optimization and parallel tempering sampling.
result RGN method achieves superlinear convergence with reduced computational cost.
New moving average adapts weight dynamically based on polynomial and wavefunction.
problem Lagging traditional moving averages in adjusting to changes in data.
method Develops a moving average with weight as a polynomial of a wavefunction from an eigenproblem.
result Immediate 'switch' without lag, adapting to changes in data.
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…
We explain how the kind of ``parallel transport'' of a wavefunction used in discussing the Berry or Geometrical phase induces the conventional parallel transport of certain real vectors. These real vectors are associated with operators whose commutators yield diagonal operators; or in Lie algebras those operators whose…
We construct from first principles the operator 'A-hat' that annihilates the partition functions (or wavefunctions) of three-dimensional Chern-Simons theory with gauge groups SU(2), SL(2,R), or SL(2,C) on a knot complement M. The operator 'A-hat' is a quantization of the knot complement's classical A-polynomial A(l,m).…
New quantum integrals discovered for a spin chain model.
problem Exploring quantum integrals for a spin chain model.
method Using surface defects and observables in 4D N=2 super-QCD. result First construction of quantum integrals and their joint eigenvectors.
Canonical quantization of abelian BF-type topological field theory coupled to extended sources on generic d-dimensional manifolds and with curved line bundles is studied. Sheaf cohomology is used to construct the appropriate topological extension of the action and the topological flux quantization conditions, in terms …
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.
Lichnerowicz's algebra of differential geometric operators acting on symmetric tensors can be obtained from generalized geodesic motion of an observer carrying a complex tangent vector. This relation is based upon quantizing the classical evolution equations, and identifying wavefunctions with sections of the symmetric…
The most general gauge-invariant marginal deformation of four-dimensional abelian BF-type topological field theory is studied. It is shown that the deformed quantum field theory is topological and that its observables compute, in addition to the usual linking numbers, smooth intersection indices of immersed surfaces wh…
Quantum computers can simulate flow models efficiently.
problem Efficiently simulating continuous flow models on quantum computers.
method Relating flow models to the Schrödinger equation and proving efficient Hamiltonian simulation.
result Quantum computers can prepare qsamples for flow models efficiently.
Optimizes quantum channel mapping between Hilbert spaces.
problem Optimal mapping between Hilbert spaces based on wavefunction measurements.
method Maximizes total fidelity subject to partial unitarity constraints using an iterative algorithm.
result Developed an algorithm for finding the global maximum of the optimization problem.
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.
We show that holographic renormalization of relativistic gravity in asymptotically Lifshitz spacetimes naturally reproduces the structure of gravity with anisotropic scaling: The holographic counterterms induced near anisotropic infinity take the form of the action for gravity at a Lifshitz point, with the appropriate …
The disbalance of Supply and Demand is typically considered as the driving force of the markets. However, the measurement or estimation of Supply and Demand at price different from the execution price is not possible even after the transaction. An approach in which Supply and Demand are always matched, but the rate $I=…
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.
In this paper we show how to place Michael Berry's discovery of knotted zeros in the quantum states of hydrogen in the context of general knot theory and in the context of our formulations for quantum knots. Berry gave a time independent wave function for hydrogen, as a map from three space to the complex plane and suc…
MPSTime uses matrix-product states for efficient time-series ML.
problem Learning complex correlations in time-series data.
method Developed an MPS-based algorithm for joint probability distribution learning.
result MPSTime efficiently learns time-series probability distributions.
Deep QMC ansatzes improve variational QMC accuracy.
problem Improving variational QMC accuracy with neural network ansatzes.
method Analysis of deep neural network ansatzes PauliNet and FermiNet convergence to fixed-node limit.
result Deep QMC ansatzes can reach fixed-node limit with large network sizes.
The paper introduces BCART models for aggregate claim amount, improving frequency-severity and joint modeling.
problem Modeling aggregate claim amount with frequency-severity and joint dependencies.
method Developed three types of BCART models: frequency-severity, sequential, and joint models. Used various distributions for claim severity data.
result Weibull distribution outperforms gamma and lognormal for right-skewed, heavy-tailed claim severity data.
The paper uses model-based trees to create interpretable surrogate models for complex machine learning models.
problem Interpreting complex machine learning models.
method Using model-based trees to partition feature space and create interpretable models.
result Model-based trees generate optimal surrogate models that balance interpretability and performance.
Gauge Flow Models use a learnable Gauge Field in Generative Flow Models.
problem Improving generative model performance.
method Integrates a learnable Gauge Field into Flow ODEs.
result Gauge Flow Models outperform traditional Flow Models in Flow Matching experiments.
The study examines how model predictions hold up under model extensions.
problem Model predictions may not be robust under model extensions, limiting their applicability.
method The study uses causal ordering to assess robustness of qualitative model predictions and characterizes model extensions that preserve predictions.
result Conditions and techniques are provided to assess robustness of model predictions under model extensions.
MALC combines interpretable linear models with black-box models for better predictions and transparency.
problem Combining interpretability with black-box models for better predictions.
method Formulates MALC as a convex optimization problem and uses accelerated proximal gradient method for training.
result MALC provides an efficient frontier balancing prediction accuracy and transparency.
Revises Bayesian model averaging for foundation models.
problem Ensemble pre-trained and lightly-finetuned foundation models for improved classification performance.
method Introduces trainable linear classifiers and computationally cheaper model averaging scheme (OMA).
result Ensembled models can better predict on various datasets.
Paper introduces symmetric divergence link models for probability distributions.
problem Symmetric divergence measures for probability distributions.
method Two general classes of link models: one for survival functions and another for cumulative probability distribution functions.
result Advantages of symmetric divergence measures over asymmetric measures for model averaging and feature assessment.
New method to handle credit portfolio model uncertainties.
problem Model risk in credit portfolio models.
method Demonstrates comprehensive yet easy-to-implement approach to uncertainty in model parameters.
result Comprehensive method to deal with model uncertainties.
The paper tests stock return models and uses LSTM to predict stock returns.
problem Validating stock return models and predicting stock returns.
method Used Fama-French three-factor, four-factor, and five-factor models; also used LSTM model.
result Fama-French five-factor model shows better validity for stock returns.
Researchers review challenges in interpreting additive models, especially neural additive models.
problem Challenges in interpreting additive models, particularly neural additive models.
method Review of generalized additive models and discussion of nonidentifiability.
result Challenges in claiming interpretability or suitability for safety-critical applications of additive models.
Proposes a decision-theoretic approach for enhancing model interpretability in Bayesian frameworks.
problem Challenges the traditional approach of restricting model structure for interpretability in Bayesian frameworks.
method Introduces an interpretability utility function and a two-step method involving a reference model and a proxy model.
result Demonstrates that the proposed method generates more accurate models with the same level of interpretability.
Novel hybrid modeling combines ML and physics for real-time diagnosis.
problem Real-time diagnosis of complex systems.
method Combines machine learning and physics-based models to create reduced-order models.
result Generated models are two orders of magnitude simpler, improving efficiency.
CRS model improves ranking data modeling with theoretical guarantees.
problem Lack of rich, multimodal models for ranking data.
method Contextual Repeated Selection (CRS) model for multimodal ranking data.
result CRS model significantly outperforms existing methods in various ranking contexts.
Interpretable machine learning has become a strong competitor for traditional black-box models. However, the possible loss of the predictive performance for gaining interpretability is often inevitable, putting practitioners in a dilemma of choosing between high accuracy (black-box models) and interpretability (interpr…
Sigma models linked to Gross-Neveu models via quiver varieties.
problem Understanding the relationship between sigma models and Gross-Neveu models.
method Exploring the mathematical correspondence between sigma models and Gross-Neveu models, including their geometric and trigonometric/elliptic deformations.
result Sigma models are mathematically equivalent to Gross-Neveu models under certain conditions.
Simple models are preferred over complex models, but over-simplistic models could lead to erroneous interpretations. The classical approach is to start with a simple model, whose shortcomings are assessed in residual-based model diagnostics. Eventually, one increases the complexity of this initial overly simple model a…
Matryoshka hides secret models in a carrier model, achieving high capacity and robustness.
problem Stealing functionality of private ML data by hiding models in a carrier model.
method Parameter sharing approach exploiting the learning capacity of the carrier model.
result Hides a 26x larger secret model or 8 secret models in the carrier model.
Eigen-stratified models reduce model size and improve performance.
problem Large model size in Laplacian-regularized stratified models.
method Formulate eigen-stratified models with linear combinations of bottom eigenvectors of the graph Laplacian.
result Significant reduction in model size with eigen-stratified models.
Seq2Seq models speed up epidemic model predictions.
problem Complex epidemic models are computationally expensive.
method Used deep seq2seq models as surrogates for complex models.
result Surrogates predict scenarios up to several thousand times faster.
This work develops scalable model selection methods with fast update and selection.
problem Efficient model selection for large pools of candidate models.
method Isolated model embedding, which supports asymptotically fast update and selection.
result Standardized Embedder achieves competitive model selection performances.
Paper proposes BMPO to optimize policies using bidirectional models.
problem Model-based reinforcement learning's reliance on forward model accuracy.
method Develops BMPO using both forward and backward models for policy optimization.
result BMPO outperforms state-of-the-art methods in sample efficiency and asymptotic performance.
Copulas outperform marginal models in multivariate risk forecasting, reducing model risk by narrowing down the set of models.
problem Model risk in multivariate risk forecasting, especially during crises.
method Comprehensive empirical study comparing Copula-GARCH models with fixed marginals, copulas, or neither.
result Model risk is almost entirely due to copula choice, not marginal models.
This paper distills a complex travel mode choice model into simpler, interpretable models.
problem Lack of interpretability in complex machine learning models for travel behavior.
method Model distillation combined with market segmentation.
result Generated interpretable models that closely match the predictions of the original complex model.
BayesBlend blends multiple models' predictions for better insurance loss predictions.
problem Improving insurance loss predictions by combining multiple models.
method Pseudo-Bayesian model averaging, stacking, and hierarchical stacking.
result BayesBlend provides a user-friendly way to blend model predictions and estimate weights.
The paper identifies when larger models improve predictions and proposes a switcher model.
problem Understanding when larger models benefit from added complexity.
method Numerical studies on T5 architecture to analyze predictive uncertainty and model performance.
result Large models improve on examples where small models are uncertain, but not on certain examples.
Aggregates models from different datasets using shared latent structures.
problem Aggregating models from heterogeneous datasets with shared latent structures.
method Bayesian nonparametrics for identifying correspondences among local model parameterizations.
result Framework successfully aggregates various model types across different applications.
Improved diffusion model generation speed with speculative sampling.
problem Generating samples from computationally expensive diffusion models.
method Extending speculative sampling to diffusion models, using fast draft models for candidate token generation.
result Significant speedup in generation, halving the number of function evaluations.