Daily Papers

This work describes the theoretical foundation for all quantum chemistry functionality in PennyLane, a quantum computing software library specializing in quantum differentiable programming. We provide an overview of fundamental concepts in quantum chemistry, including the basic principles of the Hartree-Fock method. A flagship feature in PennyLane is the differentiable Hartree-Fock solver, allowing users to compute exact gradients of molecular Hamiltonians with respect to nuclear coordinates and basis set parameters. PennyLane provides specialized operations for quantum chemistry, including excitation gates as Givens rotations and templates for quantum chemistry circuits. Moreover, built-in simulators exploit sparse matrix techniques for representing molecular Hamiltonians that lead to fast simulation for quantum chemistry applications. In combination with PennyLane's existing methods for constructing, optimizing, and executing circuits, these methods allow users to implement a wide range of quantum algorithms for quantum chemistry. We discuss how PennyLane can be used to implement variational algorithms for calculating ground-state energies, excited-state energies, and energy derivatives, all of which can be differentiated with respect to both circuit and Hamiltonian parameters. We provide an example workflow describing how to jointly optimize circuit parameters, nuclear coordinates, and basis set parameters for quantum chemistry algorithms. We discuss a functionality for reducing the number of qubits by using symmetries and explain how PennyLane can be used to estimate quantum resources needed to implement several quantum algorithms. By combining insights from quantum computing, computational chemistry, and machine learning, PennyLane is the first library for differentiable quantum computational chemistry.

Electrical control of individual spins and photons in solids is key for quantum technologies, but scaling down to small, static systems remains challenging. Here, we demonstrate nanoscale electrical tuning of neutral and charged excitons in monolayer WSe2 using 1-nm carbon nanotube gates. Electrostatic simulations reveal a confinement radius below 15 nm, reaching the exciton Bohr radius limit for few-layer dielectric spacing. In situ photoluminescence spectroscopy shows gate-controlled conversion between neutral excitons, negatively charged trions, and biexcitons at 4 K. Important for quantum information processing applications, our measurements indicate gating of a local 2D electron gas in the WSe2 layer, coupled to photons via trion transitions with binding energies exceeding 20 meV. The ability to deterministically tune and address quantum emitters using nanoscale gates provides a pathway towards large-scale quantum optoelectronic circuits and spin-photon interfaces for quantum networking.

Transformers have gained popularity in machine learning due to their application in the field of natural language processing. They manipulate and process text efficiently, capturing long-range dependencies among data and performing the next word prediction. On the other hand, gate-based quantum computing is based on controlling the register of qubits in the quantum hardware by applying a sequence of gates, a process which can be interpreted as a low level text programming language. We develop a transformer model capable of transpiling quantum circuits from the qasm standard to other sets of gates native suited for a specific target quantum hardware, in our case the set for the trapped-ion quantum computers of IonQ. The feasibility of a translation up to five qubits is demonstrated with a percentage of correctly transpiled target circuits equal or superior to 99.98%. Regardless the depth of the register and the number of gates applied, we prove that the complexity of the transformer model scales, in the worst case scenario, with a polynomial trend by increasing the depth of the register and the length of the circuit, allowing models with a higher number of parameters to be efficiently trained on HPC infrastructures.

Bosonic cat qubits stabilized with a driven two-photon dissipation are systems with exponentially biased noise, opening the door to low-overhead, fault-tolerant and universal quantum computing. However, current gate proposals for such qubits induce substantial noise of the unprotected type, whose poor scaling with the relevant experimental parameters limits their practical use. In this work, we provide a new perspective on dissipative cat qubits by reconsidering the reservoir mode used to engineer the tailored two-photon dissipation, and show how it can be leveraged to mitigate gate-induced errors. Doing so, we introduce four new designs of high-fidelity and bias-preserving cat qubit gates, and compare them to the prevalent gate methods. These four designs should give a broad overview of gate engineering for dissipative systems with different and complementary ideas. In particular, we propose both already achievable low-error gate designs and longer-term implementations.

We introduce GateSkip, a simple residual-stream gating mechanism that enables token-wise layer skipping in decoder-only LMs. Each Attention/MLP branch is equipped with a sigmoid-linear gate that condenses the branch's output before it re-enters the residual stream. During inference we rank tokens by the gate values and skip low-importance ones using a per-layer budget. While early-exit or router-based Mixture-of-Depths models are known to be unstable and need extensive retraining, our smooth, differentiable gates fine-tune stably on top of pretrained models. On long-form reasoning, we save up to 15\% compute while retaining over 90\% of baseline accuracy. On instruction-tuned models we see accuracy gains at full compute and match baseline quality near 50\% savings. The learned gates give insight into transformer information flow (e.g., BOS tokens act as anchors), and the method combines easily with quantization, pruning, and self-speculative decoding.

Looped Transformers increase test-time computation by repeatedly applying a shared recurrent block. Learned halting objectives in looped Transformers typically use a single exit distribution both as the inference-time stopping rule and as the training-time weighting of per-depth losses. This entangles exit selection with trajectory formation: the gate not only chooses which recurrent state to use, but also determines how strongly each intermediate state is supervised. Consequently, poor adaptive-compute performance can arise from the readout, the induced trajectory, or their interaction. We study adaptive depth in looped Transformers through this trajectory--readout lens, across controlled synthetic tasks (modular arithmetic and binary parity) and large-scale Ouro-1.4B and 2.6B checkpoints. We find that fixed-prior depth supervision, which shapes the trajectory without an input-dependent halting policy, produces difficulty-aware trajectories whose intermediate states expose useful stopping signals, and that simple post-hoc confidence readouts often match or outperform learned linear and MLP gates. Fitting gates on frozen trajectories localizes the failure: it appears to stem mainly from the trajectory induced by joint gate training rather than from limited gate expressivity. The same pattern is present in Ouro evaluations, where pretrained ponder gates are competitive but not uniformly Pareto-optimal, and measured latency confirms that the resulting reductions in average exit depth translate into practical inference-time savings. Our systematic diagnostic evaluation reframes adaptive depth in looped Transformers as a joint problem of trajectory formation and exit readout, rather than gate learning alone, highlighting a distinction that prior learned-halting work has often left implicit.

We model and study the processes of excitation, absorption, and transfer in various networks. The model consists of a harmonic oscillator representing a single-mode radiation field, a qubit acting as an antenna, a network through which the excitation propagates, and a qubit at the end serving as a sink. We investigate how off-resonant excitations can be optimally absorbed and transmitted through the network. Three strategies are considered: optimising network energies, adjusting the couplings between the radiation field, the antenna, and the network, or introducing and optimising driving fields at the start and end of the network. These strategies are tested on three different types of network with increasing complexity: nearest-neighbour and star configurations, and one associated with the Fenna-Matthews-Olson complex. The results show that, among the various strategies, the introduction of driving fields is the most effective, leading to a significant increase in the probability of reaching the sink in a given time. This result remains stable across networks of varying dimensionalities and types, and the driving process requires only a few parameters to be effective.

We numerically study excitation transfer in an artificial LH1-RC complex -- an N-site donor ring coupled to a central acceptor -- driven by a narrowband optical mode and evolved under a Lindblad master equation with loss and dephasing. In the absence of disorder, the light-driven system exhibits a tall, narrow on-resonance efficiency peak (near unity for our parameters); dephasing lowers and narrows this peak without shifting its position. Off resonance, the efficiency shows environmentally assisted transport with a clear non-monotonic dependence on dephasing and a finite optimum. Under static disorder, two regimes emerge: photon-ring coupling and diagonal energetic disorder mix the drive into dark ring modes, activate dissipative channels, and depress efficiency over a detuning window, whereas intra-ring coupling disorder has a much smaller impact in the tested range; increasing the intra-ring coupling g moves dark-mode crossings away from the operating detuning and restores near-peak performance. In the ordered, symmetric, single-excitation, narrowband limit we analytically derive closed-form transfer efficiencies by projecting onto the k{=}0 bright mode and solving the photon--bright mode--acceptor trimer via a Laplace/linear-algebra (determinant) formula; these expressions include a probability-conservation identity eta + sum_k L_k = 1 that benchmarks the simulations and quantitatively predicts the resonant line shape and its dephasing-induced narrowing. A minimal ring toy model further reproduces coherent trapping and its relief by moderate dephasing (ENAQT). These analytics are exact in the ordered limit and serve as mechanistic guides outside this limit, yielding practical design rules for robust, bio-inspired light-harvesting devices.

Earlier, in the CINT program at Los Alamos National Laboratory, we focused ultrafast mode-locked lasers on the tip-sample junction of a scanning tunneling microscope to generate currents at hundreds of harmonics of the laser pulse repetition frequency. Each harmonic has a signal-to-noise ratio of 20 dB with a 10-dB linewidth of only 3 Hz. Now we model closed quantum nanocircuits with rectangular, triangular, or delta-function barrier, shunted by a beryllium filament for quasi-coherent electron transport over mean-free paths as great as 68 nm. The time-independent Schrödinger equation is solved with the boundary conditions that the wavefunction and its derivative are continuous at both connections. These four boundary conditions are used to form a four-by-four complex matrix equation with only zeros in the right-hand column vector which is required to have a non-trivial solution with each of the closed nanocircuits. Each model has four parameters: (1) the barrier length, (2) the height and shape of the barrier, (3) the length of the pre-barrier, and (4) the electron energy. Any three of these may be specified and then the fourth is varied to bring the determinant to zero to find the solutions on lines or surfaces in the space defined by the four parameters. First, we use a simplistic model having a rectangular barrier. The second model has a triangular barrier as a first approximation to field emission, and we are considering applying this approach for a self-contained nanoscale extension of our earlier effort to generate the harmonics at Los Alamos. The third model has a delta-function barrier, and the fourth model is an extension of the first one where the width of the rectangular barrier is varied inversely with its height.

Object segmentation is an important step in the workflow of computational pathology. Deep learning based models generally require large amount of labeled data for precise and reliable prediction. However, collecting labeled data is expensive because it often requires expert knowledge, particularly in medical imaging domain where labels are the result of a time-consuming analysis made by one or more human experts. As nuclei, cells and glands are fundamental objects for downstream analysis in computational pathology/cytology, in this paper we propose a simple CNN-based approach to speed up collecting annotations for these objects which requires minimum interaction from the annotator. We show that for nuclei and cells in histology and cytology images, one click inside each object is enough for NuClick to yield a precise annotation. For multicellular structures such as glands, we propose a novel approach to provide the NuClick with a squiggle as a guiding signal, enabling it to segment the glandular boundaries. These supervisory signals are fed to the network as auxiliary inputs along with RGB channels. With detailed experiments, we show that NuClick is adaptable to the object scale, robust against variations in the user input, adaptable to new domains, and delivers reliable annotations. An instance segmentation model trained on masks generated by NuClick achieved the first rank in LYON19 challenge. As exemplar outputs of our framework, we are releasing two datasets: 1) a dataset of lymphocyte annotations within IHC images, and 2) a dataset of segmented WBCs in blood smear images.

Modern neural networks demonstrate state-of-the-art performance on numerous existing benchmarks; however, their high computational requirements and energy consumption prompt researchers to seek more efficient solutions for real-world deployment. Logic gate networks (LGNs) learns a large network of logic gates for efficient image classification. However, learning a network that can solve a simple problem like CIFAR-10 can take days to weeks to train. Even then, almost half of the network remains unused, causing a discretization gap. This discretization gap hinders real-world deployment of LGNs, as the performance drop between training and inference negatively impacts accuracy. We inject Gumbel noise with a straight-through estimator during training to significantly speed up training, improve neuron utilization, and decrease the discretization gap. We theoretically show that this results from implicit Hessian regularization, which improves the convergence properties of LGNs. We train networks 4.5 times faster in wall-clock time, reduce the discretization gap by 98%, and reduce the number of unused gates by 100%.

A single two-input gate suffices for all of Boolean logic in digital hardware. No comparable primitive has been known for continuous mathematics: computing elementary functions such as sin, cos, sqrt, and log has always required multiple distinct operations. Here I show that a single binary operator, eml(x,y)=exp(x)-ln(y), together with the constant 1, generates the standard repertoire of a scientific calculator. This includes constants such as e, pi, and i; arithmetic operations including addition, subtraction, multiplication, division, and exponentiation as well as the usual transcendental and algebraic functions. For example, exp(x)=eml(x,1), ln(x)=eml(1,eml(eml(1,x),1)), and likewise for all other operations. That such an operator exists was not anticipated; I found it by systematic exhaustive search and established constructively that it suffices for the concrete scientific-calculator basis. In EML (Exp-Minus-Log) form, every such expression becomes a binary tree of identical nodes, yielding a grammar as simple as S -> 1 | eml(S,S). This uniform structure also enables gradient-based symbolic regression: using EML trees as trainable circuits with standard optimizers (Adam), I demonstrate the feasibility of exact recovery of closed-form elementary functions from numerical data at shallow tree depths up to 4. The same architecture can fit arbitrary data, but when the generating law is elementary, it may recover the exact formula.

We demonstrate an all solid state semiconductor device, based on epitaxial single crystalline metal halide perovskites, enabling reversible control of a perovskite photoluminescence with a gate voltage. Fundamentally distinct from electroluminescent diodes, such a photoluminescence field effect transistor uses the gate electric field to electrostatically modulate the interfacial density of mobile charges, thereby affecting the radiative and nonradiative recombination channels of photocarriers. Varying the gate voltage in such transistors efficiently changes the rate of nonradiative interfacial recombination and modulates the photoluminescence intensity by 65 to 98 percent (depending on temperature). At favorable gating, nearly complete elimination of non-radiative losses can be achieved. This functionality, coupled with the strong visible-range absorption and emission, possible due to the high absorption coefficient, as well as controllable thickness and macroscopically homogeneous morphology of epitaxial perovskite films, leads to high external photoluminescence quantum efficiencies realized in large-area, thin-film devices. Such high-efficiency, scalable, electrostatically tunable optoelectronic switches broaden the potential applications of metal-halide perovskites in photonics and optoelectronics.

Sparse Autoencoders (SAEs) extract interpretable features from Large Language Models, but standard variants enforce non-negativity, forcing separate latents for diametrically opposed concepts (e.g., "pressure too high" vs. "pressure too low") and wasting dictionary capacity when features are anticorrelated. We propose the Sign-Aware Gated SAE (SA-GSAE): two-sided gated sparsity with signed magnitude and auxiliary supervision. A polarity-sensitive gate selects support on either sign, a signed-magnitude path avoids L1 shrinkage, and an auxiliary reconstruction prevents gate collapse. Bipolar sharing - one latent encoding both signs along a shared direction - is realised via a new Bi-Jump-ReLU activation; parameter accounting shows sign-awareness stays parameter-efficient even when anticorrelated pairs are rare. On real LLM activations across three mid-depth hookpoints on Pythia-1B and SmolLM3-3B (6 cells, 3 seeds), a half-width SA-GSAE at width H strictly Pareto-dominates a full-width Gated SAE at 2H over the entire swept L0 overlap on 3 of 6 cells (both MLP-output hookpoints and resid-mid/Pythia-1B); on the remaining 3 it matches R^2 within 0.025 (max gap -0.008) while cutting dead fraction by 0.35-0.62 absolute. Sweep-geomean dead-fraction reductions are ~100x-500x on MLP-output cells and Pythia-1B resid, ~2x-4x on attention cells and SmolLM3-3B resid. Ablations show the two-sided gate and auxiliary loss are load-bearing (no auxiliary collapses LR to 0.27, 98% dead); tying r_i^+ = r_i^- is indistinguishable (|Delta R^2| = 0.0015), and we recommend this symmetric variant as default. MLP-output gains come from most latents carrying both polarities; on attention, bipolar structure concentrates in a small set of top latents. Full-width SA-GSAE exhibits a reproducible reconstruction collapse at SmolLM3-3B resid that the half-width entirely avoids.

Multi-controlled single-target (MC) gates are some of the most crucial building blocks for varied quantum algorithms. How to implement them optimally is thus a pivotal question. To answer this question in an architecture-independent manner, and to get a worst-case estimate, we should look at a linear nearest-neighbor (LNN) architecture, as this can be embedded in almost any qubit connectivity. Motivated by the above, here we describe a method which implements MC gates using no more than sim 4k+8n CNOT gates -- up-to 60% reduction over state-of-the-art -- while allowing for complete flexibility to choose the locations of n controls, the target, and a dirty ancilla out of k qubits. More strikingly, in case k approx n, our upper bound is sim 12n -- the best known for unrestricted connectivity -- and if n = 1, our upper bound is sim 4k -- the best known for a single long-range CNOT gate over k qubits -- therefore, if our upper bound can be reduced, then the cost of one or both of these simpler versions of MC gates will be immediately reduced accordingly. In practice, our method provides circuits that tend to require fewer CNOT gates than our upper bound for almost any given instance of MC gates.

Quantum generative modeling using quantum circuit Born machines (QCBMs) shows promising potential for practical quantum advantage. However, discovering ansätze that are both expressive and hardware-efficient remains a key challenge, particularly on noisy intermediate-scale quantum (NISQ) devices. In this work, we introduce a prompt-based framework that leverages large language models (LLMs) to generate hardware-aware QCBM architectures. Prompts are conditioned on qubit connectivity, gate error rates, and hardware topology, while iterative feedback, including Kullback-Leibler (KL) divergence, circuit depth, and validity, is used to refine the circuits. We evaluate our method on a financial modeling task involving daily changes in Japanese government bond (JGB) interest rates. Our results show that the LLM-generated ansätze are significantly shallower and achieve superior generative performance compared to the standard baseline when executed on real IBM quantum hardware using 12 qubits. These findings demonstrate the practical utility of LLM-driven quantum architecture search and highlight a promising path toward robust, deployable generative models for near-term quantum devices.

Production LLM-agent frameworks expose control primitives -- human-in-the-loop approval gates, run cancellation, and execution timeouts -- whose names and documentation imply barrier semantics: while a run is paused, cancelled, or timed out, no gated side effect executes. We show this implied contract holds on none of the six widely used open-source frameworks we test. Model-free differential probes isolate a recurring sibling leak -- an approval gate suspends its own branch while a sibling branch's effect executes during the pause, so a later rejection cannot prevent it -- in every framework shipping a pre-execution gate (five of six), plus three further gaps: replay double-execution, cancellation orphans, and timeout zombies. The hazard is reachable, not merely constructible: under an a-priori-fixed protocol, frontier models emit the leak-triggering plan shape at pooled rates up to 14%, and when live models drive the unmodified frameworks under an approval pause, 215 of 1,200 runs execute their effect during the pause, across three schedulers and two language runtimes. To repair the measured gaps we present SOUNDGATE, an environment-external effect gate in Rust through which every side effect must be admitted, enforcing hold-until-decided, reject-cancels, dedup-on-replay, and fence-on-cancel -- one property per violation class -- under a stated complete-mediation contract discharged for network egress by kernel-enforced routes. We verify the properties over a model of the admission core (Verus; TLA+/TLC, exhaustive to 7.5e7 states; TLAPS), model-check the deployed Rust with Loom, and bridge model to code by differential conformance over 1.2e7 operations -- refinement evidence, not a mechanized proof. SOUNDGATE blocks every measured violation end-to-end on all six frameworks while releasing legitimate effects, at about 1 ms admission per write and 12k-26k durable admissions per second.

As the field of quantum computing grows, novel algorithms which take advantage of quantum phenomena need to be developed. As we are currently in the NISQ (noisy intermediate scale quantum) era, quantum algorithm researchers cannot reliably test their algorithms on real quantum hardware, which is still too limited. Instead, quantum computing simulators on classical computing systems are used. In the quantum circuit model, quantum bits (qubits) are operated on by quantum gates. A quantum circuit is a sequence of such quantum gates operating on some number of qubits. A quantum gate applied to a qubit can be controlled by other qubits in the circuit. This applies the gate only to the states which satisfy the required control qubit state. We particularly target FPGAs as our main simulation platform, as these offer potential energy savings when compared to running simulations on CPUs/GPUs. In this work, we present a memory access pattern to optimise the number of iterations that need to be scheduled to execute a quantum gate such that only the iterations which access the required pairs (determined according to the control qubits imposed on the gate) are scheduled. We show that this approach results in a significant reduction in the time required to simulate a gate for each added control qubit. We also show that this approach benefits the simulation time on FPGAs more than CPUs and GPUs and allows to outperform both CPU and GPU platforms in terms of energy efficiency, which is the main factor for scalability of the simulations.

Parameter-efficient fine-tuning (PEFT) methods such as adapt large pretrained models by adding small weight-space updates. While effective, weight deltas are hard to interpret mechanistically, and they do not directly expose which internal computations are reused versus bypassed for a new task. We explore an alternative view inspired by neuromodulation: adaptation as a change in mode -- selecting and rescaling existing computations -- rather than rewriting the underlying weights. We propose , a simple activation-space PEFT technique that freezes base weights and learns per-neuron thresholds and gains. During training, a smooth gate decides whether a neuron's activation participates; at inference the gate can be hardened to yield explicit conditional computation and neuron-level attributions. As a proof of concept, we study ``mode specialization'' on MNIST (0^circ) versus rotated MNIST (45^circ). We pretrain a small MLP on a 50/50 mixture (foundation), freeze its weights, and then specialize to the rotated mode using . Across seeds, improves rotated accuracy over the frozen baseline while using only a few hundred trainable parameters per layer, and exhibits partial activation sparsity (a minority of units strongly active). Compared to , trades some accuracy for substantially fewer trainable parameters and a more interpretable ``which-neurons-fire'' mechanism. We discuss limitations, including reduced expressivity when the frozen base lacks features needed for the target mode.

Activation functions are core components of all deep learning architectures. Currently, the most popular activation functions are smooth ReLU variants like GELU and SiLU. These are self-gated activation functions where the range of the gating function is between zero and one. In this paper, we explore the viability of using arctan as a gating mechanism. A self-gated activation function that uses arctan as its gating function has a monotonically increasing first derivative. To make this activation function competitive, it is necessary to introduce a trainable parameter for every MLP block to expand the range of the gating function beyond zero and one. We find that this technique also improves existing self-gated activation functions. We conduct an empirical evaluation of Expanded ArcTan Linear Unit (xATLU), Expanded GELU (xGELU), and Expanded SiLU (xSiLU) and show that they outperform existing activation functions within a transformer architecture. Additionally, expanded gating ranges show promising results in improving first-order Gated Linear Units (GLU).