Machine-learning interatomic potentials (MLIPs) have enabled molecular dynamics at near ab initio accuracy, yet remain limited to energies and forces by construction, leaving electronic observables such as dipole moments and polarizabilities inaccessible. We introduce DenSNet, a density-first approach to machine-learned electronic structure that learns the Hohenberg--Kohn map from nuclear configurations to the ground-state electron density. Our approach employs an SE(3)-equivariant neural network to predict density coefficients of a flexible atom-centered Gaussian basis, combined with a $Δ$-learning strategy that uses superposed atomic densities as a prior to accelerate training. A second equivariant network then maps the predicted density to the total energy, providing a unified framework for molecular dynamics and electronic structure. We validate DenSNet on ethanol, ethanethiol, and resorcinol, where infrared spectra from machine-learned trajectories show excellent agreement with experimental gas-phase measurements. To test scalability, we train on polythiophene oligomers with 1--6 monomers and extrapolate to chains of up to 12 monomers, generating stable long-time trajectories whose infrared spectra agree with reference density functional theory calculations. Here, we show that reinstating the electron density as the central learned quantity opens a practical route to transferable prediction of spectroscopic and electronic observables in large-scale molecular simulations.

Quantum many-body physics simulation has important impacts on understanding fundamental science and has applications to quantum materials design and quantum technology. However, due to the exponentially growing size of the Hilbert space with respect to the particle number, a direct simulation is intractable. While representing quantum states with tensor networks and neural networks are the two state-of-the-art methods for approximate simulations, each has its own limitations in terms of expressivity and inductive bias. To address these challenges, we develop a novel architecture, Autoregressive Neural TensorNet (ANTN), which bridges tensor networks and autoregressive neural networks. We show that Autoregressive Neural TensorNet parameterizes normalized wavefunctions, allows for exact sampling, generalizes the expressivity of tensor networks and autoregressive neural networks, and inherits a variety of symmetries from autoregressive neural networks. We demonstrate our approach on quantum state learning as well as finding the ground state of the challenging 2DJ1-J2 Heisenberg model with different systems sizes and coupling parameters, outperforming both tensor networks and autoregressive neural networks. Our work opens up new opportunities for quantum many-body physics simulation, quantum technology design, and generative modeling in artificial intelligence.

Kernel methods augmented with random features give scalable algorithms for learning from big data.

While some biological neural networks are well known, we expect that the vast majority remain undiscovered due to the enormous variety of tasks the brain performs. Many methods have been developed to help discover latent networks of neural populations (i.e.

The performance of large language models (LLMs) on verifiable tasks is usually measured by pass@k, the probability of answering a question correctly at least once in k trials. At a fixed budget, a more suitable metric is coverage@cost, the average number of unique questions answered as a function of the total number of attempts. We connect the two metrics and show that the empirically-observed power-law behavior in pass@k leads to a sublinear growth of the coverage@cost (diminishing returns). To solve this problem, we propose Reset-and-Discard (ReD), a query method of LLMs that increases coverage@cost for any given budget, regardless of the pass@k form. Moreover, given a pass@k, we can quantitatively predict the savings in the total number of attempts using ReD. If pass@k is not available for the model, ReD can infer its power-law exponent. Experiments on three LLMs using HumanEval demonstrate that ReD substantially reduces the required attempts, tokens, and USD cost to reach a desired coverage, while also offering an efficient way to measure inference power-laws.

Recent advancements highlight the pivotal role of quantum machine learning (QML) [4, 13] in processing quantum data derived from quantum systems [14]. A fundamental task in QML is generating quantum data by learning the underlying distribution, essential for understanding quantum systems, synthesizing new samples, and advancing applications in quantum chemistry and materials science. However, extending classical generative approaches to quantum data presents significant challenges, as quantum distributions exhibit superposition, entanglement, and non-locality that classical models struggle to replicate efficiently. Quantum generative models such as quantum generative adversarial networks [24, 42] and quantum variational autoencoders [20, 38] can be used to prepare a fixed single quantum state [21, 28, 37], but are inefficient for generating ensembles of quantum states [3] due to the need for training deep parameterized quantum circuits (PQCs). The quantum denoising diffusion probabilistic model [40] offers a promising approach that employs intermediate training steps to smoothly interpolate between the target distribution and noise, thereby enabling efficient training.

This work presents a machine learning approach based on support vector machines (SVMs) for quantum entanglement detection. Particularly, we focus in bipartite systems of dimensions 3x3, 4x4, and 5x5, where the positive partial transpose criterion (PPT) provides only partial characterization. Using SVMs with quantum-inspired kernels we develop a classification scheme that distinguishes between separable states, PPT-detectable entangled states, and entangled states that evade PPT detection. Our method achieves increasing accuracy with system dimension, reaching 80%, 90%, and nearly 100% for 3x3, 4x4, and 5x5 systems, respectively. Our results show that principal component analysis significantly enhances performance for small training sets. The study reveals important practical considerations regarding purity biases in the generation of data for this problem and examines the challenges of implementing these techniques on near-term quantum hardware. Our results establish machine learning as a powerful complement to traditional entanglement detection methods, particularly for higher-dimensional systems where conventional approaches become inadequate. The findings highlight key directions for future research, including hybrid quantum-classical implementations and improved data generation protocols to overcome current limitations.

The rapid development of neural quantum states (NQS) has established it as a promising framework for studying quantum many-body systems. In this work, by leveraging the cutting-edge transformer-based architectures and developing highly efficient optimization algorithms, we achieve the state-of-the-art results for the doped two-dimensional (2D) Hubbard model, arguably the minimum model for high-Tc superconductivity. Interestingly, we find different attention heads in the NQS ansatz can directly encode correlations at different scales, making it capable of capturing long-range correlations and entanglements in strongly correlated systems. With these advances, we establish the half-filled stripe in the ground state of 2D Hubbard model with the next nearest neighboring hoppings, consistent with experimental observations in cuprates. Our work establishes NQS as a powerful tool for solving challenging many-fermions systems.

The integration of deep learning techniques and physics-driven designs is reforming the way we address inverse problems, in which accurate physical properties are extracted from complex data sets. This is particularly relevant for quantum chromodynamics (QCD), the theory of strong interactions, with its inherent limitations in observational data and demanding computational approaches. This perspective highlights advances and potential of physics-driven learning methods, focusing on predictions of physical quantities towards QCD physics, and drawing connections to machine learning(ML). It is shown that the fusion of ML and physics can lead to more efficient and reliable problem-solving strategies. Key ideas of ML, methodology of embedding physics priors, and generative models as inverse modelling of physical probability distributions are introduced. Specific applications cover first-principle lattice calculations, and QCD physics of hadrons, neutron stars, and heavy-ion collisions. These examples provide a structured and concise overview of how incorporating prior knowledge such as symmetry, continuity and equations into deep learning designs can address diverse inverse problems across different physical sciences.

Time-dependent density functional theory (TDDFT) is a widely used method to investigate electron dynamics under various external perturbations such as laser fields. In this work, we present a novel approach to accelerate real time TDDFT based electron dynamics simulations using autoregressive neural operators as time-propagators for the electron density. By leveraging physics-informed constraints and high-resolution training data, our model achieves superior accuracy and computational speed compared to traditional numerical solvers. We demonstrate the effectiveness of our model on a class of one-dimensional diatomic molecules. This method has potential in enabling real-time, on-the-fly modeling of laser-irradiated molecules and materials with varying experimental parameters.