Daily Papers

Cavity quantum electrodynamics has been studied as a potential approach to modify free charge carrier generation in donor-acceptor heterojunctions because of the delocalization and controllable energy level properties of hybridized light-matter states known as polaritons. However, in many experimental systems, cavity coupling decreases charge separation. Here, we theoretically study the quantum dynamics of a coherent and dissipative donor-acceptor cavity system, to investigate the dynamical mechanism and further discover the conditions under which polaritons may enhance free charge carrier generation. We use open quantum system methods based on single-pulse pumping to find that polaritons have the potential to connect excitonic states and charge separated states, further enhancing free charge generation on an ultrafast timescale of several hundred femtoseconds. The mechanism involves that polaritons with proper energy levels allow the exciton to overcome the high Coulomb barrier induced by electron-hole attraction. Moreover, we propose that a second-hybridization between a polariton state and dark states with similar energy enables the formation of the hybrid charge separated states that are optically active. These two mechanisms lead to a maximum of 50% enhancement of free charge carrier generation on a short timescale. However, our simulation reveals that on the longer timescale of picoseconds, internal conversion and cavity loss dominate and suppress free charge carrier generation, reproducing the experimental results. Thus, our work shows that polaritons can affect the charge separation mechanism and promote free charge carrier generation efficiency, but predominantly on a short timescale after photoexcitation.

Atomically thin metallic chains serve as pivotal systems for studying quantum transport, with their conductance strongly linked to the orbital picture. Here, we report a non-monotonic electro-mechanical response in a gold-ferrocene junction, characterized by an unexpected conductance increase over a factor of ten upon stretching. This response is detected in the formation of ferrocene-assisted atomic gold chain in a mechanically controllable break junction at a cryogenic temperature. DFT based calculations show that tilting of molecules inside the chain modifies the orbital overlap and the transmission spectra, leading to such non-monotonic conductance evolution with stretching. This behavior, unlike typical flat conductance plateaus observed in metal atomic chains, pinpoints the unique role of conformational rearrangements during chain elongation. Our findings provide a deeper understanding of the role of orbital hybridization in transport properties and offer new opportunities for designing nanoscale devices with tailored electro-mechanical characteristics.

We simulate the electronic and transport properties of metal/two-dimensional material/metal vertical heterostructures, with a focus on graphene, hexagonal boron nitride and two phases of molybdenum diselenide. Using density functional theory and non-equilibrium Green's function, we assess how stacking configurations and material thickness impact important properties, such as density of states, potential barriers and conductivity. For monolayers, strong orbital hybridization with the metallic electrodes significantly alters the electronic characteristics, with the formation of states within the gap of the semiconducting 2D materials. Trilayers reveal the critical role of interlayer coupling, where the middle layer retains its intrinsic properties, thus influencing the overall conductivity. Our findings highlight the potential for customized multilayer designs to optimize electronic device performance based on two-dimensional materials.

Elucidating quantum coherence effects and geometrical factors for efficient energy transfer in photosynthesis has the potential to uncover non-classical design principles for advanced organic materials. We study energy transfer in a linear light-harvesting model to reveal that dimerized geometries with strong electronic coherences within donor and acceptor pairs exhibit significantly improved efficiency, which is in marked contrast to predictions of the classical F\"orster theory. We reveal that energy tuning due to coherent delocalization of photoexcitations is mainly responsible for the efficiency optimization. This coherence-assisted energy-tuning mechanism also explains the energetics and chlorophyll arrangements in the widely-studied Fenna-Matthews-Olson complex. We argue that a clustered network with rapid energy relaxation among donors and resonant energy transfer from donor to acceptor states provides a basic formula for constructing efficient light-harvesting systems, and the general principles revealed here can be generalized to larger systems and benefit future innovation of efficient molecular light-harvesting materials.

This paper explores the potential of cryogenic semiconductor computing and superconductor electronics as promising alternatives to traditional semiconductor devices. As semiconductor devices face challenges such as increased leakage currents and reduced performance at higher temperatures, these novel technologies offer high performance and low power computation. Conventional semiconductor electronics operating at cryogenic temperatures (below -150{\deg}C or 123.15 K) can benefit from reduced leakage currents and improved electron mobility. On the other hand, superconductor electronics, operating below 10 K, allow electrons to flow without resistance, offering the potential for ultra-low-power, high-speed computation. This study presents a comprehensive performance modeling and analysis of these technologies and provides insights into their potential benefits and limitations. We implement models of in-order and out-of-order cores operating at high clock frequencies associated with superconductor electronics and cryogenic semiconductor computing in gem5. We evaluate the performance of these components using workloads representative of real-world applications like NPB, SPEC CPU2006, and GAPBS. Our results show the potential speedups achievable by these components and the limitations posed by cache bandwidth. This work provides valuable insights into the performance implications and design trade-offs associated with cryogenic and superconductor technologies, laying the foundation for future research in this field using gem5.

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.

Despite the variety of available computational approaches, state-of-the-art methods for calculating excitation energies such as time-dependent density functional theory (TDDFT), are computationally demanding and thus limited to moderate system sizes. Here, we introduce a new variation of constrained DFT (CDFT), wherein the constraint corresponds to a particular transition (T), or combination of transitions, between occupied and virtual orbitals, rather than a region of the simulation space as in traditional CDFT. We compare T-CDFT with TDDFT and DeltaSCF results for the low lying excited states (S_{1} and T_{1}) of a set of gas phase acene molecules and OLED emitters, as well as with reference results from the literature. At the PBE level of theory, T-CDFT outperforms DeltaSCF for both classes of molecules, while also proving to be more robust. For the local excitations seen in the acenes, T-CDFT and TDDFT perform equally well. For the charge-transfer (CT)-like excitations seen in the OLED molecules, T-CDFT also performs well, in contrast to the severe energy underestimation seen with TDDFT. In other words, T-CDFT is equally applicable to both local excitations and CT states, providing more reliable excitation energies at a much lower computational cost than TDDFT. T-CDFT is designed for large systems and has been implemented in the linear scaling BigDFT code. It is therefore ideally suited for exploring the effects of explicit environments on excitation energies, paving the way for future simulations of excited states in complex realistic morphologies, such as those which occur in OLED materials.

Mesogenic materials, quinoxaline derivatives with semi-flexible cores, are reported to form new type of 3D columnar structure with large crystallographic unit cell and Fddd symmetry below columnar hexagonal phase. The 3D columnar structure is a result of frustration imposed by arrangement of helical columns of opposite chirality into triangular lattice. The studied materials exhibit fluorescent properties that could be easily tuned by modification of molecular structure, compounds with the extended {\pi} electron conjugated systems form aggregates and fluorescence is quenched. For molecules with flexible structure the fluorescence quantum yield reaches 25%. On the other hand, compounds with more rigid mesogenic core, for which fluorescence is suppressed show strong hole photocurrent. For some materials also bi-polar: hole and electron transfer was observed.

The long term scaling prospects for solid-state quantum computing architectures relies heavily on the ability to simply and reliably measure and control the coherent electron interaction strength, known as the tunnel coupling, t_c. Here, we describe a method to extract the t_c between two quantum dots (QDs) utilising their different tunnel rates to a reservoir. We demonstrate the technique on a few donor triple QD tunnel coupled to a nearby single-electron transistor (SET) in silicon. The device was patterned using scanning tunneling microscopy-hydrogen lithography allowing for a direct measurement of the tunnel coupling for a given inter-dot distance. We extract {t}_{{c}}=5.5pm 1.8;{GHz} and {t}_{{c}}=2.2pm 1.3;{GHz} between each of the nearest-neighbour QDs which are separated by 14.5 nm and 14.0 nm, respectively. The technique allows for an accurate measurement of t_c for nanoscale devices even when it is smaller than the electron temperature and is an ideal characterisation tool for multi-dot systems with a charge sensor.

The elementary CuO2 plane sustaining cuprate high-temperature superconductivity occurs typically at the base of a periodic array of edge-sharing CuO5 pyramids. Virtual transitions of electrons between adjacent planar Cu and O atoms, occurring at a rate t/{hbar} and across the charge-transfer energy gap E, generate 'superexchange' spin-spin interactions of energy Japprox4t^4/E^3 in an antiferromagnetic correlated-insulator state. However, Hole doping the CuO2 plane converts this into a very high temperature superconducting state whose electron-pairing is exceptional. A leading proposal for the mechanism of this intense electron-pairing is that, while hole doping destroys magnetic order it preserves pair-forming superexchange interactions governed by the charge-transfer energy scale E. To explore this hypothesis directly at atomic-scale, we combine single-electron and electron-pair (Josephson) scanning tunneling microscopy to visualize the interplay of E and the electron-pair density nP in {Bi_2Sr_2CaCu_2O_{8+x}}. The responses of both E and nP to alterations in the distance {\delta} between planar Cu and apical O atoms are then determined. These data reveal the empirical crux of strongly correlated superconductivity in CuO2, the response of the electron-pair condensate to varying the charge transfer energy. Concurrence of predictions from strong-correlation theory for hole-doped charge-transfer insulators with these observations, indicates that charge-transfer superexchange is the electron-pairing mechanism of superconductive {Bi_2Sr_2CaCu_2O_{8+x}}.

Facing with grave climate change and enormous energy demand, catalyzer gets more and more important due to its significant effect on reducing fossil fuels consumption. Hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) by water splitting are feasible ways to produce clean sustainable energy. Here we systematically explored atomic structures and related STM images of Se defects in PtSe2. The equilibrium fractions of vacancies under variable conditions were detailly predicted. Besides, we found the vacancies are highly kinetic stable, without recovering or aggregation. The Se vacancies in PtSe2 can dramatically enhance the HER performance, comparing with, even better than Pt(111). Beyond, we firstly revealed that PtSe2 monolayer with Se vacancies is also a good OER catalyst. The excellent bipolar catalysis of Se vacancies were further confirmed by experimental measurements. We produced defective PtSe2 by direct selenization of Pt foil at 773 K using a CVD process. Then we observed the HER and OER performance of defective PtSe2 is much highly efficient than Pt foils by a series of measurements. Our work with compelling theoretical and experimental studies indicates PtSe2 with Se defects is an ideal bipolar candidate for HER and OER.

We present a low-cost ultraviolet to infrared absolute quantum efficiency detector characterization system developed using commercial off-the-shelf components. The key components of the experiment include a light source,a regulated power supply, a monochromator, an integrating sphere, and a calibrated photodiode. We provide a step-by-step procedure to construct the photon and quantum efficiency transfer curves of imaging sensors. We present results for the GSENSE 2020 BSI CMOS sensor and the Sony IMX 455 BSI CMOS sensor. As a reference for similar characterizations, we provide a list of parts and associated costs along with images of our setup.

The discovery of van der Waals magnets has established a new domain in the field of magnetism, opening novel pathways for the electrical control of magnetic properties. In this context, Fe3GeTe2 (FGT) emerges as an exemplary candidate owing to its intrinsic metallic properties, which facilitate the interplay of both charge and spin degrees of freedom. Here, the bidirectional voltage control of exchange bias (EB) effect in a perpendicularly magnetized all-van der Waals FGT/O-FGT/hBN heterostructure is demonstrated. The antiferromagnetic O-FGT layer is formed by naturally oxidizing the FGT surface. The observed EB magnitude reaches 1.4 kOe with a blocking temperature (150 K) reaching close to the Curie temperature of FGT. Both the exchange field and the blocking temperature values are among the highest in the context of layered materials. The EB modulation exhibits a linear dependence on the gate voltage and its polarity, observable in both positive and negative field cooling (FC) experiments. Additionally, gate voltage-controlled magnetization switching, highlighting the potential of FGT-based heterostructures is demonstrated in advanced spintronic devices. These findings display a methodology to modulate the magnetism of van der Waals magnets offering new avenues for the development of high-performance magnetic devices.

Conventional semiconductor-based integrated circuits are gradually approaching fundamental scaling limits. Many prospective solutions have recently emerged to supplement or replace both the technology on which basic devices are built and the architecture of data processing. Neuromorphic circuits are a promising approach to computing where techniques used by the brain to achieve high efficiency are exploited. Many existing neuromorphic circuits rely on unconventional and useful properties of novel technologies to better mimic the operation of the brain. One such technology is single flux quantum (SFQ) logic -- a cryogenic superconductive technology in which the data are represented by quanta of magnetic flux (fluxons) produced and processed by Josephson junctions embedded within inductive loops. The movement of a fluxon within a circuit produces a quantized voltage pulse (SFQ pulse), resembling a neuronal spiking event. These circuits routinely operate at clock frequencies of tens to hundreds of gigahertz, making SFQ a natural technology for processing high frequency pulse trains. Prior proposals for SFQ neural networks often require energy-expensive fluxon conversions, involve heterogeneous technologies, or exclusively focus on device level behavior. In this paper, a design methodology for deep single flux quantum neuromorphic networks is presented. Synaptic and neuronal circuits based on SFQ technology are presented and characterized. Based on these primitives, a deep neuromorphic XOR network is evaluated as a case study, both at the architectural and circuit levels, achieving wide classification margins. The proposed methodology does not employ unconventional superconductive devices or semiconductor transistors. The resulting networks are tunable by an external current, making this proposed system an effective approach for scalable cryogenic neuromorphic computing.

Graph representation learning on Analog-Mixed Signal (AMS) circuits is crucial for various downstream tasks, e.g., parasitic estimation. However, the scarcity of design data, the unbalanced distribution of labels, and the inherent diversity of circuit implementations pose significant challenges to learning robust and transferable circuit representations. To address these limitations, we propose CircuitGCL, a novel graph contrastive learning framework that integrates representation scattering and label rebalancing to enhance transferability across heterogeneous circuit graphs. CircuitGCL employs a self-supervised strategy to learn topology-invariant node embeddings through hyperspherical representation scattering, eliminating dependency on large-scale data. Simultaneously, balanced mean squared error (BMSE) and balanced softmax cross-entropy (BSCE) losses are introduced to mitigate label distribution disparities between circuits, enabling robust and transferable parasitic estimation. Evaluated on parasitic capacitance estimation (edge-level task) and ground capacitance classification (node-level task) across TSMC 28nm AMS designs, CircuitGCL outperforms all state-of-the-art (SOTA) methods, with the R^2 improvement of 33.64% sim 44.20% for edge regression and F1-score gain of 0.9times sim 2.1times for node classification. Our code is available at https://github.com/ShenShan123/CircuitGCL.

Recent advances in photonic optimization have enabled calculation of performance bounds for a wide range of electromagnetic objectives, albeit restricted to single-material systems. Motivated by growing theoretical interest and fabrication advances, we present a framework to bound the performance of photonic heterostructures and apply it to investigate maximum absorption characteristics of multilayer films and compact, free-form multi-material scatterers. Limits predict trends seen in topology-optimized geometries -- often coming within factors of two of specific designs -- and may be exploited in conjunction with inverse designs to predict when heterostructures are expected to outperform their optimal single-material counterparts.

Perovskite solar cells (PSCs) have rapidly emerged as a leading contender in next-generation photovoltaic technologies, owing to their exceptional power conversion efficiencies and advantageous material properties. Despite these advances, challenges such as long-term stability, environmental sustainability, and scalable manufacturing continue to hinder their commercialization. Precursor additive engineering has shown promise in addressing these issues by enhancing both the performance and durability of PSCs. However, the explosive growth of scientific literature and the complex interplay of materials, processes, and device architectures make it increasingly difficult for researchers to efficiently access, organize, and utilize domain knowledge in this rapidly evolving field. To address this gap, we introduce Perovskite-R1, a specialized large language model (LLM) with advanced reasoning capabilities tailored for the discovery and design of PSC precursor additives. By systematically mining and curating 1,232 high-quality scientific publications and integrating a comprehensive library of 33,269 candidate materials, we constructed a domain-specific instruction-tuning dataset using automated question-answer generation and chain-of-thought reasoning. Fine-tuning the QwQ-32B model on this dataset resulted in Perovskite-R1, which can intelligently synthesize literature insights and generate innovative and practical solutions for defect passivation and the selection of precursor additives. Experimental validation of several model-proposed strategies confirms their effectiveness in improving material stability and performance. Our work demonstrates the potential of domain-adapted LLMs in accelerating materials discovery and provides a closed-loop framework for intelligent, data-driven advancements in perovskite photovoltaic research.

Standing as one of the most significant barriers to reaching quantum advantage, state-preparation fidelities on noisy intermediate-scale quantum processors suffer from quantum-gate errors, which accumulate over time. A potential remedy is pulse-based state preparation. We numerically investigate the minimal evolution times (METs) attainable by optimizing (microwave and exchange) pulses on silicon hardware. We investigate two state preparation tasks. First, we consider the preparation of molecular ground states and find the METs for H_2, HeH^+, and LiH to be 2.4 ns, 4.4 ns, and 27.2 ns, respectively. Second, we consider transitions between arbitrary states and find the METs for transitions between arbitrary four-qubit states to be below 50 ns. For comparison, connecting arbitrary two-qubit states via one- and two-qubit gates on the same silicon processor requires approximately 200 ns. This comparison indicates that pulse-based state preparation is likely to utilize the coherence times of silicon hardware more efficiently than gate-based state preparation. Finally, we quantify the effect of silicon device parameters on the MET. We show that increasing the maximal exchange amplitude from 10 MHz to 1 GHz accelerates the METs, e.g., for H_2 from 84.3 ns to 2.4 ns. This demonstrates the importance of fast exchange. We also show that increasing the maximal amplitude of the microwave drive from 884 kHz to 56.6 MHz shortens state transitions, e.g., for two-qubit states from 1000 ns to 25 ns. Our results bound both the state-preparation times for general quantum algorithms and the execution times of variational quantum algorithms with silicon spin qubits.

Accelerated materials discovery is an urgent demand to drive advancements in fields such as energy conversion, storage, and catalysis. Property-directed generative design has emerged as a transformative approach for rapidly discovering new functional inorganic materials with multiple desired properties within vast and complex search spaces. However, this approach faces two primary challenges: data scarcity for functional properties and the multi-objective optimization required to balance competing tasks. Here, we present a multi-property-directed generative framework designed to overcome these limitations and enhance site symmetry-compliant crystal generation beyond P1 (translational) symmetry. By incorporating Wyckoff-position-based data augmentation and transfer learning, our framework effectively handles sparse and small functional datasets, enabling the generation of new stable materials simultaneously conditioned on targeted space group, band gap, and formation energy. Using this approach, we identified previously unknown thermodynamically and lattice-dynamically stable semiconductors in tetragonal, trigonal, and cubic systems, with bandgaps ranging from 0.13 to 2.20 eV, as validated by density functional theory (DFT) calculations. Additionally, we assessed their thermoelectric descriptors using DFT, indicating their potential suitability for thermoelectric applications. We believe our integrated framework represents a significant step forward in generative design of inorganic materials.

Molecular ferroelectric materials have attracted widespread attention due to their abundant chemical diversity, structural tunability, low synthesis temperature, and high flexibility. Meanwhile, the integration of molecular ferroelectric materials and Si is still challenging, while the fundamental understanding of the ferroelectric switching process is still lacking. Herein, we have successfully synthesized the imidazole perchlorate (ImClO4) single crystals and a series of high-quality highly-oriented thin films on a Si substrate. A high inverse piezoelectric coefficient (55.7 pm/V) is demonstrated for the thin films. Two types of domain bands can be observed (in the size of a few microns): type-I band tilts ~60{\deg} with respect to the horizontal axis, while the type-II band is perpendicular to the horizontal axis. Most of the domain walls (DWs) are 180{\deg} DWs for the two bands, while some 109{\deg} DWs can also be observed. Interestingly, the DWs in type-I band are curved, charged domain walls; while the 180{\deg} DWs in type-II band are straight, noncharged domain walls. After applying +20 V for 5 s through a PFM tip, the 180{\deg} DWs in type-I band shrink first, then disconnect from the band boundary, forming a needle-like domain with a size of ~100 nm. The needle-like domain will extend toward the band boundary after an inverse bias is applied (-20 V), and expand along the band boundary after touching the boundary. Whereas for the type-II domain band, the 180{\deg} DWs are more mobile than the 109{\deg} domain walls, which displaces ~500 nm after applying +20 V. While such displacement is much shorter after the application of a negative bias for the same duration, starting from the positively poled sample. We hope to spur further interest in the on-chip design of the molecular ferroelectrics based electronic devices.

Molecular representation is a foundational element in our understanding of the physical world. Its importance ranges from the fundamentals of chemical reactions to the design of new therapies and materials. Previous molecular machine learning models have employed strings, fingerprints, global features, and simple molecular graphs that are inherently information-sparse representations. However, as the complexity of prediction tasks increases, the molecular representation needs to encode higher fidelity information. This work introduces a novel approach to infusing quantum-chemical-rich information into molecular graphs via stereoelectronic effects. We show that the explicit addition of stereoelectronic interactions significantly improves the performance of molecular machine learning models. Furthermore, stereoelectronics-infused representations can be learned and deployed with a tailored double graph neural network workflow, enabling its application to any downstream molecular machine learning task. Finally, we show that the learned representations allow for facile stereoelectronic evaluation of previously intractable systems, such as entire proteins, opening new avenues of molecular design.

This study systematically investigates the photoconductive properties of low-temperature-grown Beryllium (Be)-doped InGaAs/InAlAs strain-balanced superlattices (SLs) grown by molecular beam epitaxy under stationary growth conditions on semi-insulating InP:Fe substrates. The stationary growth approach enabled precise control over lateral gradients in layer strain, composition, and thickness across a single wafer, while strain-balancing facilitated pseudomorphic growth to explore a wide range of structural parameters, providing a robust platform to study their influence on photoconductive performance. Structural characterization confirmed high crystalline quality and smooth surface morphology in all samples. Time-resolved pump-probe spectroscopy revealed subpicosecond carrier lifetimes, validating the effectiveness of strain balancing and Be doping in tuning ultrafast recombination dynamics. Hall effect measurements supported by 8-band k.p modeling revealed enhanced carrier mobility in strain-balanced SLs compared to lattice-matched structures, primarily due to reduced electron and hole effective masses and stronger quantum confinement. Additionally, optical absorption under 1550 nm excitation showed improved absorption coefficients for the strain-balanced structure, consistent with the reduction in bandgap energy predicted by theoretical modeling, thereby enhancing photon-to-carrier conversion efficiency. Furthermore, transmission electron microscopy provided first-time evidence of significant Be-induced interdiffusion at the strained SL interfaces, an important factor influencing carrier transport and dynamics. These findings position low-temperature-grown Be-doped InGaAs/InAlAs strain-balanced SLs as promising materials for high-performance broadband THz photoconductive detectors operating at telecom-compatible wavelengths.

We present an open-source database of superconducting quantum device designs that may be used as the starting point for customized devices. Each design can be generated programmatically using the open-source Qiskit Metal package, and simulated using finite-element electromagnetic solvers. We present a robust workflow for achieving high accuracy on design simulations. Many designs in the database are experimentally validated, showing excellent agreement between simulated and measured parameters. Our database includes a front-end interface that allows users to generate ``best-guess'' designs based on desired circuit parameters. This project lowers the barrier to entry for research groups seeking to make a new class of devices by providing them a well-characterized starting point from which to refine their designs.

Developing the field of neuromorphic quantum computing necessitates designing scalable quantum memory devices. Here, we propose a superconducting quantum memory device in the microwave regime, termed as a microwave quantum memcapacitor. It comprises two linked resonators, the primary one is coupled to a Superconducting Quantum Interference Device, which allows for the modulation of the resonator properties through external magnetic flux. The auxiliary resonator, operated through weak measurements, provides feedback to the primary resonator, ensuring stable memory behaviour. This device operates with a classical input in one cavity while reading the response in the other, serving as a fundamental building block toward arrays of microwave quantum memcapacitors. We observe that a bipartite setup can retain its memory behaviour and gains entanglement and quantum correlations. Our findings pave the way for the experimental implementation of memcapacitive superconducting quantum devices and memory device arrays for neuromorphic quantum computing.

Tunneling spectroscopy is widely used to examine the subgap spectra in semiconductor-superconductor nanostructures when searching for Majorana zero modes (MZMs). Typically, semiconductor sections controlled by local gates at the ends of hybrids serve as tunnel barriers. Besides detecting states only at the hybrid ends, such gate-defined tunnel probes can cause the formation of non-topological subgap states that mimic MZMs. Here, we develop an alternative type of tunnel probes to overcome these limitations. After the growth of an InSb-Al hybrid nanowire, a precisely controlled in-situ oxidation of the Al shell is performed to yield a nm-thick Al oxide layer. In such thin isolating layer, tunnel probes can be arbitrarily defined at any position along the hybrid nanowire by shadow-wall angle-deposition of metallic leads. This allows us to make multiple tunnel probes along single nanowire hybrids and to successfully identify Andreev bound states (ABSs) of various spatial extension residing along the hybrids.

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.

High magnetic field and low temperature transport is carried out in order to characterize the charge carriers of PtSe_2. In particular, the Shubnikov-de Haas oscillations arising at applied magnetic field strengths gtrsim 4.5,T are found to occur exclusively in plane and emerge at a layer thickness of approx 18,nm, increasing in amplitude and decreasing in frequency for thinner PtSe_2 flakes. Moreover, the quantum transport time, Berry phase, Dingle temperature and cyclotron mass of the charge carriers are ascertained. The emergence of weak antilocalization (WAL) lies in contrast to the presence of magnetic moments from Pt vacancies. An explanation is provided on how WAL and the Kondo effect can be observed within the same material. Detailed information about the charge carriers and transport phenomena in PtSe_2 is obtained, which is relevant for the design of prospective spintronic and orbitronic devices and for the realization of orbital Hall effect-based architectures.

Generating novel molecules with out-of-distribution properties is a major challenge in molecular discovery. While supervised learning methods generate high-quality molecules similar to those in a dataset, they struggle to generalize to out-of-distribution properties. Reinforcement learning can explore new chemical spaces but often conducts 'reward-hacking' and generates non-synthesizable molecules. In this work, we address this problem by integrating a state-of-the-art supervised learning method, STGG+, in an active learning loop. Our approach iteratively generates, evaluates, and fine-tunes STGG+ to continuously expand its knowledge. We denote this approach STGG+AL. We apply STGG+AL to the design of organic pi-functional materials, specifically two challenging tasks: 1) generating highly absorptive molecules characterized by high oscillator strength and 2) designing absorptive molecules with reasonable oscillator strength in the near-infrared (NIR) range. The generated molecules are validated and rationalized in-silico with time-dependent density functional theory. Our results demonstrate that our method is highly effective in generating novel molecules with high oscillator strength, contrary to existing methods such as reinforcement learning (RL) methods. We open-source our active-learning code along with our Conjugated-xTB dataset containing 2.9 million pi-conjugated molecules and the function for approximating the oscillator strength and absorption wavelength (based on sTDA-xTB).

Scalable and cost-effective solutions to renewable energy storage are essential to addressing the world's rising energy needs while reducing climate change. As we increase our reliance on renewable energy sources such as wind and solar, which produce intermittent power, storage is needed to transfer power from times of peak generation to peak demand. This may require the storage of power for hours, days, or months. One solution that offers the potential of scaling to nation-sized grids is the conversion of renewable energy to other fuels, such as hydrogen or methane. To be widely adopted, this process requires cost-effective solutions to running electrochemical reactions. An open challenge is finding low-cost electrocatalysts to drive these reactions at high rates. Through the use of quantum mechanical simulations (density functional theory), new catalyst structures can be tested and evaluated. Unfortunately, the high computational cost of these simulations limits the number of structures that may be tested. The use of machine learning may provide a method to efficiently approximate these calculations, leading to new approaches in finding effective electrocatalysts. In this paper, we provide an introduction to the challenges in finding suitable electrocatalysts, how machine learning may be applied to the problem, and the use of the Open Catalyst Project OC20 dataset for model training.

The exploration of thermoelectric materials is challenging considering the large materials space, combined with added exponential degrees of freedom coming from doping and the diversity of synthetic pathways. Here we seek to incorporate historical data and update and refine it using experimental feedback by employing error-correction learning (ECL). We thus learn from prior datasets and then adapt the model to differences in synthesis and characterization that are otherwise difficult to parameterize. We then apply this strategy to discovering thermoelectric materials where we prioritize synthesis at temperatures < 300{\deg}C. We document a previously unreported chemical family of thermoelectric materials, PbSe:SnSb, finding that the best candidate in this chemical family, 2 wt% SnSb doped PbSe, exhibits a power factor more than 2x that of PbSe. Our investigations show that our closed-loop experimentation strategy reduces the required number of experiments to find an optimized material by as much as 3x compared to high-throughput searches powered by state-of-the-art machine learning models. We also observe that this improvement is dependent on the accuracy of prior in a manner that exhibits diminishing returns, and after a certain accuracy is reached, it is factors associated with experimental pathways that dictate the trends.

Coupling together distinct correlated and topologically non-trivial electronic phases of matter can potentially induce novel electronic orders and phase transitions among them. Transition metal dichalcogenide compounds serve as a bedrock for exploration of such hybrid systems. They host a variety of exotic electronic phases and their Van der Waals nature enables to admix them, either by exfoliation and stacking or by stoichiometric growth, and thereby induce novel correlated complexes. Here we investigate the compound 4Hb-TaS_2 that interleaves the Mott-insulating state of 1T-TaS_2 and the putative spin liquid it hosts together with the metallic state of 2H-TaS_2 and the low temperature superconducting phase it harbors. We reveal a thermodynamic phase diagram that hosts a first order quantum phase transition between a correlated Kondo cluster state and a flat band state in which the Kondo cluster becomes depleted. We demonstrate that this intrinsic transition can be induced by an electric field and temperature as well as by manipulation of the interlayer coupling with the probe tip, hence allowing to reversibly toggle between the Kondo cluster and the flat band states. The phase transition is manifested by a discontinuous change of the complete electronic spectrum accompanied by hysteresis and low frequency noise. We find that the shape of the transition line in the phase diagram is determined by the local compressibility and the entropy of the two electronic states. Our findings set such heterogeneous structures as an exciting platform for systematic investigation and manipulation of Mott-metal transitions and strongly correlated phases and quantum phase transitions therein.

Complementary metal-oxide semiconductor (CMOS) technology has radically reshaped the world by taking humanity to the digital age. Cramming more transistors into the same physical space has enabled an exponential increase in computational performance, a strategy that has been recently hampered by the increasing complexity and cost of miniaturization. To continue achieving significant gains in computing performance, new computing paradigms, such as quantum computing, must be developed. However, finding the optimal physical system to process quantum information, and scale it up to the large number of qubits necessary to build a general-purpose quantum computer, remains a significant challenge. Recent breakthroughs in nanodevice engineering have shown that qubits can now be manufactured in a similar fashion to silicon field-effect transistors, opening an opportunity to leverage the know-how of the CMOS industry to address the scaling challenge. In this article, we focus on the analysis of the scaling prospects of quantum computing systems based on CMOS technology.

We obtain the numerical ground state of a one-dimensional ladder model with the upper and lower chains occupied by spatially-separated electrons and holes, respectively. Under charge neutrality, we find that the excitonic bound states are always formed, i.e., no finite regime of decoupled electron and hole plasma exists at zero temperature. The system either behaves like a bosonic liquid or a bosonic crystal depending on the inter-chain attractive and intra-chain repulsive interaction strengths. We also provide the detailed excitonic phase diagrams in the intra- and inter-chain interaction parameters, with and without disorder. We also comment on the corresponding two-dimensional electron-hole bilayer exciton condensation.

The ability to generate 3D multiphase microstructures on-demand with targeted attributes can greatly accelerate the design of advanced materials. Here, we present a conditional latent diffusion model (LDM) framework that rapidly synthesizes high-fidelity 3D multiphase microstructures tailored to user specifications. Using this approach, we generate diverse two-phase and three-phase microstructures at high resolution (volumes of 128 times 128 times 64 voxels, representing >10^6 voxels each) within seconds, overcoming the scalability and time limitations of traditional simulation-based methods. Key design features, such as desired volume fractions and tortuosities, are incorporated as controllable inputs to guide the generative process, ensuring that the output structures meet prescribed statistical and topological targets. Moreover, the framework predicts corresponding manufacturing (processing) parameters for each generated microstructure, helping to bridge the gap between digital microstructure design and experimental fabrication. While demonstrated on organic photovoltaic (OPV) active-layer morphologies, the flexible architecture of our approach makes it readily adaptable to other material systems and microstructure datasets. By combining computational efficiency, adaptability, and experimental relevance, this framework addresses major limitations of existing methods and offers a powerful tool for accelerated materials discovery.

The rapid advancement of perovskite solar cells (PSCs) has led to an exponential growth in research publications, creating an urgent need for efficient knowledge management and reasoning systems in this domain. We present a comprehensive knowledge-enhanced system for PSCs that integrates three key components. First, we develop Perovskite-KG, a domain-specific knowledge graph constructed from 1,517 research papers, containing 23,789 entities and 22,272 relationships. Second, we create two complementary datasets: Perovskite-Chat, comprising 55,101 high-quality question-answer pairs generated through a novel multi-agent framework, and Perovskite-Reasoning, containing 2,217 carefully curated materials science problems. Third, we introduce two specialized large language models: Perovskite-Chat-LLM for domain-specific knowledge assistance and Perovskite-Reasoning-LLM for scientific reasoning tasks. Experimental results demonstrate that our system significantly outperforms existing models in both domain-specific knowledge retrieval and scientific reasoning tasks, providing researchers with effective tools for literature review, experimental design, and complex problem-solving in PSC research.

Ammonia (NH3) is mainly produced through the traditional Haber-Bosch process under harsh conditions with huge energy consumption and massive carbon dioxide (CO2) emission. The nitrogen electroreduction reaction (NERR), as an energy-efficient and environment-friendly process of converting nitrogen (N2) to NH3 under ambient conditions, has been regarded as a promising alternative to the Haber-Bosch process and has received enormous interest in recent years. Although some exciting progress has been made, considerable scientific and technical challenges still exist in improving the NH3 yield rate and Faradic efficiency, understanding the mechanism of the reaction and promoting the wide commercialization of NERR. Single-atom catalysts (SACs) have emerged as promising catalysts because of its atomically dispersed activity sites and maximized atom efficiency, unsaturated coordination environment, and its unique electronic structure, which could significantly improve the rate of reaction and yield rate of NH3. In this review we briefly introduce the unique structural and electronic features of SACs, which contributes to comprehensively understand the reaction mechanism owing to their structural simplicity and diversity, and in turn expedite the rational design of fantastic catalysts at the atomic scale. Then, we summarize the most recent experimental and computational efforts on developing novel SACs with excellent NERR performance, including precious metal-, nonprecious metal- and nonmetal-based SACs. Finally, we present challenges and perspectives of SACs on NERR, as well as some potential means for advanced NERR catalyst.

We introduce the use of Crystal Graph Convolutional Neural Networks (CGCNN), Fully Connected Neural Networks (FCNN) and XGBoost to predict thermoelectric properties. The dataset for the CGCNN is independent of Density Functional Theory (DFT) and only relies on the crystal and atomic information, while that for the FCNN is based on a rich attribute list mined from Materialsproject.org. The results show that the optimized FCNN is three layer deep and is able to predict the scattering-time independent thermoelectric powerfactor much better than the CGCNN (or XGBoost), suggesting that bonding and density of states descriptors informed from materials science knowledge obtained partially from DFT are vital to predict functional properties.

In this work, we demonstrate that an impugn of energy density for sodium chemistries can be prevail through an anode-free architecture enabled by the use of a (nanocarbon/Cobaltoxide) nucleation layer formed on Aluminium current collectors. Electrochemical studies show this configuration to provide highly stable and efficient plating and stripping of sodium metal over a range of currents up to 5 mA/cm2, sodium loading up to 14 mAh/cm2, and with long-term endurance exceeding 1000 cycles at a current of 0.7 mA/cm2. Building upon this anode-free architecture, we demonstrate a full cell using a presodiated pyrite cathode to achieve energy densities of 400 Wh/kg, far surpassing recent reports on SIBs and even the theoretical maximum for LIB technology while still relying on naturally abundant raw materials and cost-effective aqueous processing.

The massive and large-scale design of foundational semiconductor integrated circuits (ICs) is crucial to sustaining the advancement of many emerging and future technologies, such as generative AI, 5G/6G, and quantum computing. Excitingly, recent studies have shown the great capabilities of foundational models in expediting the design of digital ICs. Yet, applying generative AI techniques to accelerate the design of analog ICs remains a significant challenge due to critical domain-specific issues, such as the lack of a comprehensive dataset and effective representation methods for analog circuits. This paper proposes, AnalogGenie, a textbf{Gen}erattextbf{i}ve textbf{e}ngine for automatic design/discovery of textbf{Analog} circuit topologies--the most challenging and creative task in the conventional manual design flow of analog ICs. AnalogGenie addresses two key gaps in the field: building a foundational comprehensive dataset of analog circuit topology and developing a scalable sequence-based graph representation universal to analog circuits. Experimental results show the remarkable generation performance of AnalogGenie in broadening the variety of analog ICs, increasing the number of devices within a single design, and discovering unseen circuit topologies far beyond any prior arts. Our work paves the way to transform the longstanding time-consuming manual design flow of analog ICs to an automatic and massive manner powered by generative AI. Our source code is available at https://github.com/xz-group/AnalogGenie.

High-accuracy microwave sensing is widely demanded in various fields, ranging from cosmology to microwave quantum technology. Quantum receivers based on inorganic solid-state spin systems are promising candidates for such purpose because of the stability and compatibility, but their best sensitivity is currently limited to a few pT/rm{Hz}. Here, by utilising an enhanced readout scheme with the state-of-the-art solid-state maser technology, we develop a robust microwave quantum receiver functioned by organic molecular spins at ambient conditions. Owing to the maser amplification, the sensitivity of the receiver achieves 6.14 pm 0.17 fT/rm{Hz} which exceeds three orders of magnitude than that of the inorganic solid-state quantum receivers. The heterodyne detection without additional local oscillators improves bandwidth of the receiver and allows frequency detection. The scheme can be extended to other solid-state spin systems without complicated control pulses and thus enables practical applications such as electron spin resonance spectroscopy, dark matter searches, and astronomical observations.

Electronic band structure (BS) and crystal structure are the two complementary identifiers of solid state materials. While convenient instruments and reconstruction algorithms have made large, empirical, crystal structure databases possible, extracting quasiparticle dispersion (closely related to BS) from photoemission band mapping data is currently limited by the available computational methods. To cope with the growing size and scale of photoemission data, we develop a pipeline including probabilistic machine learning and the associated data processing, optimization and evaluation methods for band structure reconstruction, leveraging theoretical calculations. The pipeline reconstructs all 14 valence bands of a semiconductor and shows excellent performance on benchmarks and other materials datasets. The reconstruction uncovers previously inaccessible momentum-space structural information on both global and local scales, while realizing a path towards integration with materials science databases. Our approach illustrates the potential of combining machine learning and domain knowledge for scalable feature extraction in multidimensional data.

Transition state (TS) structures define the critical geometries and energy barriers underlying chemical reactivity, yet their fleeting nature renders them experimentally elusive and drives the reliance on costly, high-throughput density functional theory (DFT) calculations. Here, we introduce TS-GEN, a conditional flow-matching generative model that maps samples from a simple Gaussian prior directly to transition-state saddle-point geometries in a single, deterministic pass. By embedding both reactant and product conformations as conditioning information, TS-GEN learns to transport latent noise to true TS structures via an optimal-transport path, effectively replacing the iterative optimization common in nudged-elastic band or string-method algorithms. TS-GEN delivers unprecedented accuracy, achieving a root-mean-square deviation of 0.004 mathring{A} (vs. 0.103 mathring{A} for prior state-of-the-art) and a mean barrier-height error of 1.019 {rm kcal/mol} (vs. 2.864 {rm kcal/mol}), while requiring only 0.06 {rm s} GPU time per inference. Over 87% of generated TSs meet chemical-accuracy criteria (<1.58 {rm kcal/mol} error), substantially outpacing existing methods. TS-GEN also exhibits strong transferability to out-of-distribution reactions from a larger database. By uniting sub-angstrom precision, sub-second speed, and broad applicability, TS-GEN will be highly useful for high-throughput exploration of complex reaction networks, paving the way to the exploration of novel chemical reaction mechanisms.

For the first time in the world, we succeeded in synthesizing the room-temperature superconductor (T_c ge 400 K, 127^circC) working at ambient pressure with a modified lead-apatite (LK-99) structure. The superconductivity of LK-99 is proved with the Critical temperature (T_c), Zero-resistivity, Critical current (I_c), Critical magnetic field (H_c), and the Meissner effect. The superconductivity of LK-99 originates from minute structural distortion by a slight volume shrinkage (0.48 %), not by external factors such as temperature and pressure. The shrinkage is caused by Cu^{2+} substitution of Pb^{2+}(2) ions in the insulating network of Pb(2)-phosphate and it generates the stress. It concurrently transfers to Pb(1) of the cylindrical column resulting in distortion of the cylindrical column interface, which creates superconducting quantum wells (SQWs) in the interface. The heat capacity results indicated that the new model is suitable for explaining the superconductivity of LK-99. The unique structure of LK-99 that allows the minute distorted structure to be maintained in the interfaces is the most important factor that LK-99 maintains and exhibits superconductivity at room temperatures and ambient pressure.

Exponential increases in scientific experimental data are outstripping the rate of progress in silicon technology. As a result, heterogeneous combinations of architectures and process or device technologies are increasingly important to meet the computing demands of future scientific experiments. However, the complexity of heterogeneous computing systems requires systematic modeling to understand performance. We present a model which addresses this need by framing key aspects of data collection pipelines and constraints, and combines them with the important vectors of technology that shape alternatives, computing metrics that allow complex alternatives to be compared. For instance, a data collection pipeline may be characterized by parameters such as sensor sampling rates, amount of data collected, and the overall relevancy of retrieved samples. Alternatives to this pipeline are enabled by hardware development vectors including advancing CMOS, GPUs, neuromorphic computing, and edge computing. By calculating metrics for each alternative such as overall F1 score, power, hardware cost, and energy expended per relevant sample, this model allows alternate data collection systems to be rigorously compared. To demonstrate this model's capability, we apply it to the CMS experiment (and planned HL-LHC upgrade) to evaluate and compare the application of novel technologies in the data acquisition system (DAQ). We demonstrate that improvements to early stages in the DAQ are highly beneficial, greatly reducing the resources required at later stages of processing (such as a 60% power reduction) and increasing the amount of relevant data retrieved from the experiment per unit power (improving from 0.065 to 0.31 samples/kJ) However, we predict further advances will be required in order to meet overall power and cost constraints for the DAQ.

Central to our understanding of chemical reactivity is the principle of mass conservation, which is fundamental for ensuring physical consistency, balancing equations, and guiding reaction design. However, data-driven computational models for tasks such as reaction product prediction rarely abide by this most basic constraint. In this work, we recast the problem of reaction prediction as a problem of electron redistribution using the modern deep generative framework of flow matching. Our model, FlowER, overcomes limitations inherent in previous approaches by enforcing exact mass conservation, thereby resolving hallucinatory failure modes, recovering mechanistic reaction sequences for unseen substrate scaffolds, and generalizing effectively to out-of-domain reaction classes with extremely data-efficient fine-tuning. FlowER additionally enables estimation of thermodynamic or kinetic feasibility and manifests a degree of chemical intuition in reaction prediction tasks. This inherently interpretable framework represents a significant step in bridging the gap between predictive accuracy and mechanistic understanding in data-driven reaction outcome prediction.

Catalyst discovery and optimization is key to solving many societal and energy challenges including solar fuels synthesis, long-term energy storage, and renewable fertilizer production. Despite considerable effort by the catalysis community to apply machine learning models to the computational catalyst discovery process, it remains an open challenge to build models that can generalize across both elemental compositions of surfaces and adsorbate identity/configurations, perhaps because datasets have been smaller in catalysis than related fields. To address this we developed the OC20 dataset, consisting of 1,281,040 Density Functional Theory (DFT) relaxations (~264,890,000 single point evaluations) across a wide swath of materials, surfaces, and adsorbates (nitrogen, carbon, and oxygen chemistries). We supplemented this dataset with randomly perturbed structures, short timescale molecular dynamics, and electronic structure analyses. The dataset comprises three central tasks indicative of day-to-day catalyst modeling and comes with pre-defined train/validation/test splits to facilitate direct comparisons with future model development efforts. We applied three state-of-the-art graph neural network models (CGCNN, SchNet, Dimenet++) to each of these tasks as baseline demonstrations for the community to build on. In almost every task, no upper limit on model size was identified, suggesting that even larger models are likely to improve on initial results. The dataset and baseline models are both provided as open resources, as well as a public leader board to encourage community contributions to solve these important tasks.

Using an evolutionary algorithm in combination with first-principles density functional theory calculations, we identify two-dimensional (2D) CaP_3 monolayer as a new Dirac semimetal due to inversion and nonsymmorphic spatial symmetries of the structure. This new topological material, composed of light elements, exhibits high structural stability (higher than the phase known in the literature), which is confirmed by thermodynamic and kinetic stability analysis. Moreover, it satisfies the electron filling criteria, so that its Dirac state is located near the Fermi level. The existence of the Dirac state predicted by the theoretical symmetry analysis is also confirmed by first-principles electronic band structure calculations. We find that the energy position of the Dirac state can be tuned by strain, while the Dirac state is unstable against an external electric field since it breaks the spatial inversion symmetry. Our findings should be instrumental in the development of 2D Dirac fermions based on light elements for their application in nanoelectronic devices and topological electronics.

Hall-effect thrusters (HETs) are widely used for modern near-earth spacecraft propulsion and are vital for future deep-space missions. Methods of modeling HETs are developing rapidly. However, such methods are not yet precise enough and cannot reliably predict the parameters of a newly designed thruster, mostly due to the enormous computational cost of a HET plasma simulation. Another approach is to use scaling techniques based on available experimental data. This paper proposes an approach for scaling HETs using neural networks and other modern machine learning methods. The new scaling model was built with information from an extensive database of HET parameters collected from published papers. Predictions of the new scaling model are valid for the operating parameters domain covered by the database. During the design, this model can help HET developers estimate the performance of a newly-designed thruster. At the stage of experimental research, the model can be used to compare the achieved characteristics of the studied thruster with the level obtained by other developers. A comparison with the state-of-the-art HET scaling model is also presented.

High-performance DUV spectroscopy drives advancements in biomedical research, clinical diagnosis, and material science. Existing DUV resonant nanostructures face instability and photoluminescent noise challenges. We propose robust Si metasurfaces leveraging polaritonic resonances, a unique property driven by interband transitions, for enhanced nanophotonic sensing. Our polaritonic Kerker-type void metasurface enables double-resonance Raman scattering to analyze 2D semiconductors, improves biomolecule autofluorescence, and offers superior stability. This scalable platform unlocks versatile applications in interdisciplinary DUV spectroscopy and emerging nanomaterials research.

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.

The presence of point defects such as vacancies plays an important role in material design. Here, we demonstrate that a graph neural network (GNN) model trained only on perfect materials can also be used to predict vacancy formation energies (E_{vac}) of defect structures without the need for additional training data. Such GNN-based predictions are considerably faster than density functional theory (DFT) calculations with reasonable accuracy and show the potential that GNNs are able to capture a functional form for energy predictions. To test this strategy, we developed a DFT dataset of 508 E_{vac} consisting of 3D elemental solids, alloys, oxides, nitrides, and 2D monolayer materials. We analyzed and discussed the applicability of such direct and fast predictions. We applied the model to predict 192494 E_{vac} for 55723 materials in the JARVIS-DFT database.

Large-scale datasets have enabled highly accurate machine learning interatomic potentials (MLIPs) for general-purpose heterogeneous catalysis modeling. There are, however, some limitations in what can be treated with these potentials because of gaps in the underlying training data. To extend these capabilities, we introduce AQCat25, a complementary dataset of 13.5 million density functional theory (DFT) single point calculations designed to improve the treatment of systems where spin polarization and/or higher fidelity are critical. We also investigate methodologies for integrating new datasets, such as AQCat25, with the broader Open Catalyst 2020 (OC20) dataset to create spin-aware models without sacrificing generalizability. We find that directly tuning a general model on AQCat25 leads to catastrophic forgetting of the original dataset's knowledge. Conversely, joint training strategies prove effective for improving accuracy on the new data without sacrificing general performance. This joint approach introduces a challenge, as the model must learn from a dataset containing both mixed-fidelity calculations and mixed-physics (spin-polarized vs. unpolarized). We show that explicitly conditioning the model on this system-specific metadata, for example by using Feature-wise Linear Modulation (FiLM), successfully addresses this challenge and further enhances model accuracy. Ultimately, our work establishes an effective protocol for bridging DFT fidelity domains to advance the predictive power of foundational models in catalysis.