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 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).
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…
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.
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…
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.
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.
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 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).…
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.
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 …
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.
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.
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…
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 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…
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=…
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.
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.
Graphs of neural networks are represented to preserve symmetry, improving performance across various tasks.
problem Lack of equivariance in neural network representations of other neural networks.
method Represent neural networks as computational graphs and use graph neural networks to preserve permutation symmetry.
result Single model encodes diverse neural architectures, outperforming state-of-the-art methods.
Convolutional Neural Processes improve data efficiency in neural processes.
problem Improving data efficiency in neural processes for small datasets.
method Convolutional Neural Processes (ConvNPs) improve data efficiency by leveraging translation equivariance and convolutional neural networks.
result ConvNPs enhance the performance of neural processes in small-data problems.
Neural Ordinary Differential Equation (Neural ODE) has been proposed as a continuous approximation to the ResNet architecture. Some commonly used regularization mechanisms in discrete neural networks (e.g. dropout, Gaussian noise) are missing in current Neural ODE networks. In this paper, we propose a new continuous ne…
Investigates how neural network graph structure impacts predictive performance.
problem Lack of understanding between neural network graph structure and predictive performance.
method Developed relational graph representation to analyze neural networks, identifying a 'sweet spot' for improved performance.
result Identified a 'sweet spot' in relational graph structure that significantly improves neural network predictive performance.
Novel framework explains generalization in deep neural networks.
problem Understanding and improving generalization in deep neural networks.
method Topological Quantum Neural Networks as the semi-classical limit of Deep Neural Networks.
result Demonstrates that the perceptron, viewed as the semi-classical limit, achieves similar results to standard neural networks without training.
Neural networks can approximate functions uniformly across various measures.
problem Universal approximation of functions across different probability measures.
method Proving neural networks are dense in Orlicz spaces, extending classical theorems.
result Neural networks uniformly approximate functions for weakly compact families of measures.
Investigates neural codes and their embeddings, proving conjectures and introducing new code types.
problem Analyzing neural codes and their embedding dimensions.
method Combinatorial, topological, and algebraic analysis; proving conjectures; introducing new neural code types.
result Proves conjectures about neural codes and their embeddings, introduces new code types.
Neural dynamical systems are dynamical systems that are described at least in part by neural networks. The class of continuous-time neural dynamical systems must, however, be numerically integrated for simulation and learning. Here, we present a compact neural circuit for two common numerical integrators: the explicit …
Quadratic models explain neural network behavior during training.
problem Understanding neural network dynamics during training with large learning rates.
method Developed and tested Neural Quadratic Models.
result Neural Quadratic Models exhibit the 'catapult phase' similar to neural networks.
Graph Metanetworks process diverse neural architectures efficiently.
problem Processing diverse neural architectures efficiently.
method Builds metanetworks using graph neural networks to process graphs representing input neural networks.
result Proves GMNs are expressive and equivariant to parameter permutation symmetries.
Optimal rates for shallow ReLU networks in nonparametric regression.
problem Approximating smooth and non-smooth functions with shallow ReLU networks.
method Analysis of shallow ReLUk neural networks, using variation norms and deep learning theory. result Optimal approximation rates for shallow ReLU networks in nonparametric regression.
New metric compares noisy neural trajectories using optimal transport.
problem Existing metrics fail to capture differences in noisy, dynamic neural responses.
method Proposed an optimal transport distance metric for Gaussian processes.
result Metric effectively compares neural dynamics in different systems.
The neural tangent kernel equivalence theorem fails in practice.
problem Does the neural tangent kernel (NTK) equivalence theorem hold in practical neural network training?
method Rigorously derived NTK and conducted numerical experiments to evaluate the equivalence theorem.
result Adding a layer to a neural network and the corresponding updated NTK do not yield matching changes in predictor error.
Equivariant neural networks use symmetry to interpret complex data.
problem Interpreting and understanding the behavior of equivariant neural networks.
method Decompose layers into simple representations and analyze nonlinear activation functions.
result Equivariant neural networks can be interpreted using a filtration generalizing Fourier series.
Two new criteria help understand the advantage of deep neural networks.
problem Understanding the advantage of deepening neural networks.
method Proposed two new criteria to evaluate the expressivity of functions computable by deep neural networks.
result Increasing layers is more effective than increasing units in improving the expressivity of deep neural networks.
Use simplified layerwise linear models to understand neural dynamics.
problem Complex neural network dynamics are hard to grasp.
method Apply simplified layerwise linear models to explain neural phenomena.
result Simplified models explain neural collapse, emergence, etc.
Analysis of over-parameterized neural networks has drawn significant attention in recentyears. It was shown that such systems behave like convex systems under various restrictedsettings, such as for two-level neural networks, and when learning is only restricted locally inthe so-called neural tangent kernel space aroun…
The paper proves consistency of neural networks with regularization.
problem Overfitting in neural networks with large scale data.
method Theoretical framework of neural networks with regularization, sieves method, and minimal neural networks theory.
result The estimated neural network converges to the true underlying function as sample size increases.
This study shows why training Neural ODEs is hard and proposes a new method.
problem Training Neural ODEs is challenging, especially in practice.
method Proposed a new stabilization method and provided an analytical convergence analysis.
result Insights and techniques for researchers starting work on Neural ODEs.
We introduce Graph Neural Processes (GNP), inspired by the recent work in conditional and latent neural processes. A Graph Neural Process is defined as a Conditional Neural Process that operates on arbitrary graph data. It takes features of sparsely observed context points as input, and outputs a distribution over targ…
Paper benchmarks quantum neural networks against classical ones for binary classification tasks.
problem Comparing quantum neural networks with classical ones for binary classification.
method Evaluated with two toy examples, focusing on model complexity and training data size.
result EQNN and QNN outperform ENN and DNN for smaller parameter sets and training data samples.
Affine spiking neural networks learn efficiently and generalize well.
problem Learning with spiking neural networks, especially with positive weights.
method Affine encoders and decoders, continuous parameter dependence, gradient-based training.
result Affine spiking neural networks can approximate shallow ReLU networks and generalize well.
Explains equivariant neural networks for machine learning.
problem Understanding equivariance in neural networks.
method Simple mathematical treatment of neural network concepts.
result Clarifies the mathematical basis of equivariant neural networks.
Proposes deep graph persistence to address neural persistence issues in deep learning.
problem Variance of weights and lack of spatial structure in deep neural networks impact neural persistence.
method Extends neural persistence to the whole network, considering interactions between layers.
result Deep graph persistence alleviates variance-related issues and captures persistent paths through the network.
Study of infinitely deep but narrow neural networks using NTK theory.
problem Analyzing the role of depth in deep learning with overparameterized networks.
method Infinite-depth limit analysis of MLP and CNN using Neural Tangent Kernel (NTK) theory.
result Established trainability guarantee for infinitely deep but narrow neural networks.
Q-learning with neural network function approximation (neural Q-learning for short) is among the most prevalent deep reinforcement learning algorithms. Despite its empirical success, the non-asymptotic convergence rate of neural Q-learning remains virtually unknown. In this paper, we present a finite-time analysis of a…
Paper introduces a noise-robust classification method using hypergraph neural networks.
problem Noisy label learning problem in image datasets.
method PCA for dimensionality reduction, then applies graph-based semi-supervised learning methods including hypergraph neural network.
result Our proposed hypergraph neural network achieves the best performance when noise level increases.