Q-Edge: Symmetry-Reduced Quantum Simulation of Structured Extreme Dependence

High-dimensional simulation of multivariate extremes is fundamentally limited by the combinatorial complexity of dependence, often more than by the scarcity of extreme observations. We show that symmetry admits a lossless orbit-space representation that preserves structured extreme dependence while replacing an exponentially large dependence space with a compact set of symmetry classes. Based on this principle, we develop Q-Edge (Quantum Extreme Dependence Engine), a symmetry-reduced quantum framework that operates directly in orbit space, enabling scalable simulation and digital twins of structured extreme systems. By transferring symmetry into the data representation rather than the quantum circuit, Q-Edge allows unconstrained quantum generative models to exploit dramatically reduced state spaces. For a 30-dimensional problem, approximately 1.6 million angular states collapse to 256 orbit states, reducing the required quantum representation from about 21 qubits to 8. Our results establish a general computational principle for scalable quantum simulation of structured extreme dependence.

Scalable quantum simulation of continuous-time generative models via tensor networks

Continuous-time flow and diffusion models are widely used across many application domains, from large-scale deployment in computer vision and protein folding to emerging adoption for modeling language, time series, and quantum states. After training, inferring statistical properties from continuous-time models is costly. Wavefunction flows target this cost by recasting learned transport as unitary evolution, whose final Born distribution approximates the target distribution. This prepares a coherent amplitude encoding (a qsample) that can be post-processed by quantum algorithms offering a quadratic advantage over Monte Carlo sampling. We present the first numerical study of these flows, in which we represent time-dependent potentials and states as tensor networks. At spatial dimension $d=8$, storage falls by $\sim 10^7\times$ relative to the dense grid of $N^d$ points, and evolution wall-clock time falls by $\gtrsim 10^3\times$ against a baseline extrapolated from the measured $d\le 5$ scaling. We validate our pipeline by reproducing the $O(1/\sqrt{p_{\rm rare}})$ scaling of rare-event sampling.

Quantum simulation of real-world nonlinear dynamics via Koopman method

Nonlinear dynamics is ubiquitous in nature, ranging from chemical pattern formation to ocean circulation, yet its simulation on quantum computers is fundamentally limited by the unitary nature of quantum evolution. We propose the quantum Koopman method, a data-driven framework that embeds nonlinear dynamics into a learned linear representation and implements the resulting evolution using shallow quantum circuits. This method learns Koopman observables from trajectory data, projects the lifted dynamics onto a finite-dimensional subspace, and decomposes the corresponding non-unitary propagator into parallel spectral channels. We utilize the Koopman method on a superconducting processor to simulate three distinct nonlinear systems, comprising reaction-diffusion dynamics, fluid motion on a sphere, and satellite-derived observations of Gulf Stream currents, employing up to 32 parallel circuits of 10 qubits. These quantum simulations capture the dominant multiscale patterns and statistical signatures of the underlying dynamics, and reveal a transition from performance limited by hardware noise in weakly nonlinear systems to performance limited by finite-dimensional Koopman representations as nonlinear scale interactions increase. This transition identifies a practical boundary for quantum-amenable nonlinear dynamics, establishing a hardware-validated route for simulating moderately nonlinear dynamics on near-term quantum hardware.

Holographic Quantum Transformer: A Generalist Neuro-Symbolic Architecture for Solving Frustrated Systems via Generative Attention

Simulating two-dimensional frustrated quantum matter is a grand challenge due to the sign problem and exponential Hilbert space complexity. In this work, we introduce the Holographic Quantum Transformer (HQT), a physics-inspired generative architecture that leverages global self-attention to resolve non-local entanglement patterns. We validate HQT on the square lattice $J_1-J_2$ Heisenberg model. On the heavily frustrated $8 \times 8$ lattice at the quantum critical point ($J_2=0.5$), HQT reaches a ground-state energy per site ($E/N$) of $\mathbf{-0.5001(1)}$, consistent with the expected finite-size scaling trend. Beyond numerical accuracy, HQT exhibits intrinsic physical awareness, autonomously recovering the underlying $J_2$ interaction geometry through interpretable attention maps. Our central contribution is ``Holographic Transfer", a zero-shot size-extrapolation protocol with rapid alignment: a model trained on $8 \times 8$ systems is directly projected onto larger $10 \times 10$ lattices via continuous positional-embedding interpolation and head re-initialization, achieving high-fidelity initialization and rapid convergence. This zero-shot protocol yields an energy of $E/N = \mathbf{-0.49782(3)}$, statistically consistent with the variational state of the art while requiring no from-scratch training on the target lattice. Our results establish generative attention as a scalable paradigm for transferable quantum simulation.

Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark

Generative molecular design is shaped by simple proxy benchmarks for drug-like properties and models pretrained on large pharmaceutical datasets. This combination yields strong benchmark metrics but limits transferability to domains structurally distinct from drug discovery. To overcome this limitation and drive discovery toward real, scientifically grounded targets, we introduce the Nanotechnology Molecular Optimization (NMO) Benchmark, which bridges machine learning (ML) and quantum materials science. NMO acts simultaneously as a rigorous testbed for the ML community and a discovery engine for nanotechnology research. The suite replaces proxy oracles with quantum simulations and introduces strict protocols that prioritize scientific utility over leaderboard-oriented overfitting. The physics-based NMO tasks impose hard structural constraints and rugged fitness landscapes, posing fundamentally new requirements on generative models. Notably, advanced molecular optimization methods underperform much simpler approaches on the NMO tasks. We develop a new baseline method identifying the critical components to solve the NMO tasks, including a novel representation for modeling structural constraints and a domain-agnostic pretraining strategy to eliminate pharmaceutical dataset bias. Our results surpass state-of-the-art physical properties and reveal previously unknown structural motifs, offering new insights for the nanotechnology community and demonstrating that ML can drive genuine scientific discovery.