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SubscribeSmooth spectral statistics of random perturbations of Schrödinger operators near Anosov energy levels
We investigate the spectral statistics of random perturbations of semiclassical Schrödinger operators on compact manifolds, near energy levels corresponding to chaotic classical dynamics. The prototypical example is that of an operator h^2Δ+V(x) that is perturbed by a smooth potential h^αV_ω with αin (0,1), and V_ω is a random potential that decorrelates on distances h^β, with 0<β<2α. We show that for a generic perturbation, the spectral fluctuations of the smoothed counting function of eigenvalues obey a universal behavior at a certain mesoscopic scale, which is coherent with the predictions of random matrix theory.
The Price of Prompting: Profiling Energy Use in Large Language Models Inference
In the rapidly evolving realm of artificial intelligence, deploying large language models (LLMs) poses increasingly pressing computational and environmental challenges. This paper introduces MELODI - Monitoring Energy Levels and Optimization for Data-driven Inference - a multifaceted framework crafted to monitor and analyze the energy consumed during LLM inference processes. MELODI enables detailed observations of power consumption dynamics and facilitates the creation of a comprehensive dataset reflective of energy efficiency across varied deployment scenarios. The dataset, generated using MELODI, encompasses a broad spectrum of LLM deployment frameworks, multiple language models, and extensive prompt datasets, enabling a comparative analysis of energy use. Using the dataset, we investigate how prompt attributes, including length and complexity, correlate with energy expenditure. Our findings indicate substantial disparities in energy efficiency, suggesting ample scope for optimization and adoption of sustainable measures in LLM deployment. Our contribution lies not only in the MELODI framework but also in the novel dataset, a resource that can be expanded by other researchers. Thus, MELODI is a foundational tool and dataset for advancing research into energy-conscious LLM deployment, steering the field toward a more sustainable future.
Directly visualizing the energy level structure of quantum dot molecules
The orbital, spin and valley degrees of freedom in silicon quantum dots support many modes of spin qubit operation. However, it is generally challenging to obtain information about the energy level spectrum over large ranges of parameter space. We demonstrate a form of spectroscopy that is capable of mapping the energy level structure of a double quantum dot as a function of level detuning, interdot tunnel coupling, and magnetic field. In the one electron regime, we directly observe the transition from the atom like energy levels of isolated quantum dots to molecular like bonding and anti bonding states with increasing interdot tunnel coupling. We also resolve the Zeeman splitting of ground and excited valley states in a magnetic field. In the two electron regime, we gain access to the detuning dependent singlet triplet splitting. Our work may be extended to a broader class of systems, such as strong spin-orbit materials or proximitized quantum dots, allowing the direct extraction of various energy gaps.
Elliptical orbits in the phase-space quantization
The energy levels of hydrogen-like atoms are obtained from the phase-space quantization, one of the pillars of the old quantum theory, by three different methods - (i) direct integration, (ii) Sommerfeld's original method, and (iii) complex integration. The difficulties come from the imposition of elliptical orbits to the electron, resulting in a variable radial component of the linear momentum. Details of the calculation, which constitute a recurrent gap in textbooks that deal with phase-space quantization, are shown in depth in an accessible fashion for students of introductory quantum mechanics courses.
Old Quantum Mechanics by Bohr and Sommerfeld from a Modern Perspective
We review Bohr's atomic model and its extension by Sommerfeld from a mathematical perspective of wave mechanics. The derivation of quantization rules and energy levels is revisited using semiclassical methods. Sommerfeld-type integrals are evaluated by elementary techniques, and connections with the Schr\"{o}dinger and Dirac equations are established. Historical developments and key transitions from classical to quantum theory are discussed to clarify the structure and significance of the old quantum mechanics.
Polariton Enhanced Free Charge Carrier Generation in Donor-Acceptor Cavity Systems by a Second-Hybridization Mechanism
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.
Optimizing quantum phase estimation for the simulation of Hamiltonian eigenstates
We revisit quantum phase estimation algorithms for the purpose of obtaining the energy levels of many-body Hamiltonians and pay particular attention to the statistical analysis of their outputs. We introduce the mean phase direction of the parent distribution associated with eigenstate inputs as a new post-processing tool. By connecting it with the unknown phase, we find that if used as its direct estimator, it exceeds the accuracy of the standard majority rule using one less bit of resolution, making evident that it can also be inverted to provide unbiased estimation. Moreover, we show how to directly use this quantity to accurately find the energy levels when the initialized state is an eigenstate of the simulated propagator during the whole time evolution, which allows for shallower algorithms. We then use IBM Q hardware to carry out the digital quantum simulation of three toy models: a two-level system, a two-spin Ising model and a two-site Hubbard model at half-filling. Methodologies are provided to implement Trotterization and reduce the variability of results in noisy intermediate scale quantum computers.
Programmable Heisenberg interactions between Floquet qubits
The fundamental trade-off between robustness and tunability is a central challenge in the pursuit of quantum simulation and fault-tolerant quantum computation. In particular, many emerging quantum architectures are designed to achieve high coherence at the expense of having fixed spectra and consequently limited types of controllable interactions. Here, by adiabatically transforming fixed-frequency superconducting circuits into modifiable Floquet qubits, we demonstrate an XXZ Heisenberg interaction with fully adjustable anisotropy. This interaction model is on one hand the basis for many-body quantum simulation of spin systems, and on the other hand the primitive for an expressive quantum gate set. To illustrate the robustness and versatility of our Floquet protocol, we tailor the Heisenberg Hamiltonian and implement two-qubit iSWAP, CZ, and SWAP gates with estimated fidelities of 99.32(3)%, 99.72(2)%, and 98.93(5)%, respectively. In addition, we implement a Heisenberg interaction between higher energy levels and employ it to construct a three-qubit CCZ gate with a fidelity of 96.18(5)%. Importantly, the protocol is applicable to various fixed-frequency high-coherence platforms, thereby unlocking a suite of essential interactions for high-performance quantum information processing. From a broader perspective, our work provides compelling avenues for future exploration of quantum electrodynamics and optimal control using the Floquet framework.
Quantum thermophoresis
Thermophoresis is the migration of a particle due to a thermal gradient. Here, we theoretically uncover the quantum version of thermophoresis. As a proof of principle, we analytically find a thermophoretic force on a trapped quantum particle having three energy levels in Lambda configuration. We then consider a model of N sites, each coupled to its first neighbors and subjected to a local bath at a certain temperature, so as to show numerically how quantum thermophoresis behaves with increasing delocalization of the quantum particle. We discuss how negative thermophoresis and the Dufour effect appear in the quantum regime.
Large gaps and BTZ entropy in modular spectra with positive integer degeneracies
We construct modular-invariant torus partition functions with a unique vacuum, discrete energy levels and positive integer degeneracies by recursively repairing the Maloney--Witten--Keller modular completion of the Virasoro vacuum. Exact modular repairs and finite moment matching discretize successive spectral bands while preserving earlier levels and controlling convergence. For c_L=c_R=c and a=(c-1)/12, the construction realizes primary dimension gaps Δ_1=(1+κ)a for sufficiently small fixed κ>0, and Δ_1=a+δ for any fixed δge0, at every sufficiently large real c. Every nonvacuum primary satisfies h,bar hge(c-1)/24. In the fixed-δ family, spectra can be chosen whose densities of states, smoothed with a fixed nonnegative normalized smooth kernel of compact support, match the correspondingly smoothed prediction of a single perturbative BTZ saddle through every fixed finite order in 1/c. The count includes all spins and Virasoro descendants. Its logarithm reproduces the Bekenstein--Hawking entropy and its corrections at every fixed positive E/c, where E=Δ-c/12. This includes 0<E<c/12, where thermal AdS dominates the canonical ensemble.
VoiceBridge: General Speech Restoration with One-step Latent Bridge Models
Bridge models have been investigated in speech enhancement but are mostly single-task, with constrained general speech restoration (GSR) capability. In this work, we propose VoiceBridge, a one-step latent bridge model (LBM) for GSR, capable of efficiently reconstructing 48 kHz fullband speech from diverse distortions. To inherit the advantages of data-domain bridge models, we design an energy-preserving variational autoencoder, enhancing the waveform-latent space alignment over varying energy levels. By compressing waveform into continuous latent representations, VoiceBridge models~various GSR tasks with a~single latent-to-latent generative process backed by a scalable transformer. To alleviate the challenge of reconstructing the high-quality target from distinctively different low-quality priors, we propose a joint neural prior for GSR, uniformly reducing the burden of the LBM in diverse tasks. Building upon these designs, we further investigate bridge training objective by jointly tuning LBM, decoder and discriminator together, transforming the model from a denoiser to generator and enabling one-step GSR without distillation. Extensive validation across in-domain (e.g., denoising and super-resolution) and out-of-domain tasks (e.g., refining synthesized speech) and datasets demonstrates the superior performance of VoiceBridge. Demos: https://VoiceBridgedemo.github.io/.
Applications of Modular Co-Design for De Novo 3D Molecule Generation
De novo 3D molecule generation is a pivotal task in drug discovery. However, many recent geometric generative models struggle to produce high-quality 3D structures, even if they maintain 2D validity and topological stability. To tackle this issue and enhance the learning of effective molecular generation dynamics, we present Megalodon-a family of scalable transformer models. These models are enhanced with basic equivariant layers and trained using a joint continuous and discrete denoising co-design objective. We assess Megalodon's performance on established molecule generation benchmarks and introduce new 3D structure benchmarks that evaluate a model's capability to generate realistic molecular structures, particularly focusing on energetics. We show that Megalodon achieves state-of-the-art results in 3D molecule generation, conditional structure generation, and structure energy benchmarks using diffusion and flow matching. Furthermore, doubling the number of parameters in Megalodon to 40M significantly enhances its performance, generating up to 49x more valid large molecules and achieving energy levels that are 2-10x lower than those of the best prior generative models.
Scqubits: a Python package for superconducting qubits
scqubits is an open-source Python package for simulating and analyzing superconducting circuits. It provides convenient routines to obtain energy spectra of common superconducting qubits, such as the transmon, fluxonium, flux, cos(2ϕ) and the 0-π qubit. scqubits also features a number of options for visualizing the computed spectral data, including plots of energy levels as a function of external parameters, display of matrix elements of various operators as well as means to easily plot qubit wavefunctions. Many of these tools are not limited to single qubits, but extend to composite Hilbert spaces consisting of coupled superconducting qubits and harmonic (or weakly anharmonic) modes. The library provides an extensive suite of methods for estimating qubit coherence times due to a variety of commonly considered noise channels. While all functionality of scqubits can be accessed programatically, the package also implements GUI-like widgets that, with a few clicks can help users both create relevant Python objects, as well as explore their properties through various plots. When applicable, the library harnesses the computing power of multiple cores via multiprocessing. scqubits further exposes a direct interface to the Quantum Toolbox in Python (QuTiP) package, allowing the user to efficiently leverage QuTiP's proven capabilities for simulating time evolution.
Statistical Physics of Coding for the Integers
We study a paradigm of coding for compression of the natural numbers via the zeta distribution and develop a statistical-mechanical interpretation, both in terms of Hagedorn systems and a Bose gas with energy levels given by logarithms of prime numbers. We also propose a simple coding scheme for the zeta distribution that nearly achieves the ideal code length. For block coding of vectors of natural numbers, we derive the micro-canonical entropy function and demonstrate its asymptotic linearity implying that its behavior is analogous to that of a Hagedorn system. We also derive the large deviations rate function, and provide a formula for the best coding parameter in the large deviations sense. We show that due the Hagedorn-type phase transition there is only partial equivalence of ensembles, due to the degeneration of the domain of the partition function.
Energy-Aware Code Generation with LLMs: Benchmarking Small vs. Large Language Models for Sustainable AI Programming
Large Language Models (LLMs) are widely used for code generation. However, commercial models like ChatGPT require significant computing power, which leads to high energy use and carbon emissions. This has raised concerns about their environmental impact. In this study, we evaluate open-source Small Language Models (SLMs) trained explicitly for code generation and compare their performance and energy efficiency against large LLMs and efficient human-written Python code. The goal is to investigate whether SLMs can match the performance of LLMs on certain types of programming problems while producing more energy-efficient code. We evaluate 150 coding problems from LeetCode, evenly distributed across three difficulty levels: easy, medium, and hard. Our comparison includes three small open-source models, StableCode-3B, StarCoderBase-3B, and Qwen2.5-Coder-3B-Instruct, and two large commercial models, GPT-4.0 and DeepSeek-Reasoner. The generated code is evaluated using four key metrics: run-time, memory usage, energy consumption, and correctness. We use human-written solutions as a baseline to assess the quality and efficiency of the model-generated code. Results indicate that LLMs achieve the highest correctness across all difficulty levels, but SLMs are often more energy-efficient when their outputs are correct. In over 52% of the evaluated problems, SLMs consumed the same or less energy than LLMs.
Limitations of Quantum Hardware for Molecular Energy Estimation Using VQE
Variational quantum eigensolvers (VQEs) are among the most promising quantum algorithms for solving electronic structure problems in quantum chemistry, particularly during the Noisy Intermediate-Scale Quantum (NISQ) era. In this study, we investigate the capabilities and limitations of VQE algorithms implemented on current quantum hardware for determining molecular ground-state energies, focusing on the adaptive derivative-assembled pseudo-Trotter ansatz VQE (ADAPT-VQE). To address the significant computational challenges posed by molecular Hamiltonians, we explore various strategies to simplify the Hamiltonian, optimize the ansatz, and improve classical parameter optimization through modifications of the COBYLA optimizer. These enhancements are integrated into a tailored quantum computing implementation designed to minimize the circuit depth and computational cost. Using benzene as a benchmark system, we demonstrate the application of these optimizations on an IBM quantum computer. Despite these improvements, our results highlight the limitations imposed by current quantum hardware, particularly the impact of quantum noise on state preparation and energy measurement. The noise levels in today's devices prevent meaningful evaluations of molecular Hamiltonians with sufficient accuracy to produce reliable quantum chemical insights. Finally, we extrapolate the requirements for future quantum hardware to enable practical and scalable quantum chemistry calculations using VQE algorithms. This work provides a roadmap for advancing quantum algorithms and hardware toward achieving quantum advantage in molecular modeling.
A Real-World Energy Management Dataset from a Smart Company Building for Optimization and Machine Learning
We present a large real-world dataset obtained from monitoring a smart company facility over the course of six years, from 2018 to 2023. The dataset includes energy consumption data from various facility areas and components, energy production data from a photovoltaic system and a combined heat and power plant, operational data from heating and cooling systems, and weather data from an on-site weather station. The measurement sensors installed throughout the facility are organized in a hierarchical metering structure with multiple sub-metering levels, which is reflected in the dataset. The dataset contains measurement data from 72 energy meters, 9 heat meters and a weather station. Both raw and processed data at different processing levels, including labeled issues, is available. In this paper, we describe the data acquisition and post-processing employed to create the dataset. The dataset enables the application of a wide range of methods in the domain of energy management, including optimization, modeling, and machine learning to optimize building operations and reduce costs and carbon emissions.
EBJR: Energy-Based Joint Reasoning for Adaptive Inference
State-of-the-art deep learning models have achieved significant performance levels on various benchmarks. However, the excellent performance comes at a cost of inefficient computational cost. Light-weight architectures, on the other hand, achieve moderate accuracies, but at a much more desirable latency. This paper presents a new method of jointly using the large accurate models together with the small fast ones. To this end, we propose an Energy-Based Joint Reasoning (EBJR) framework that adaptively distributes the samples between shallow and deep models to achieve an accuracy close to the deep model, but latency close to the shallow one. Our method is applicable to out-of-the-box pre-trained models as it does not require an architecture change nor re-training. Moreover, it is easy to use and deploy, especially for cloud services. Through a comprehensive set of experiments on different down-stream tasks, we show that our method outperforms strong state-of-the-art approaches with a considerable margin. In addition, we propose specialized EBJR, an extension of our method where we create a smaller specialized side model that performs the target task only partially, but yields an even higher accuracy and faster inference. We verify the strengths of our methods with both theoretical and experimental evaluations.
Towards energy-insensitive and robust neutron/gamma classification: A learning-based frequency-domain parametric approach
Neutron/gamma discrimination has been intensively researched in recent years, due to its unique scientific value and widespread applications. With the advancement of detection materials and algorithms, nowadays we can achieve fairly good discrimination. However, further improvements rely on better utilization of detector raw signals, especially energy-independent pulse characteristics. We begin by discussing why figure-of-merit (FoM) is not a comprehensive criterion for high-precision neutron/gamma discriminators, and proposing a new evaluation method based on adversarial sampling. Inspired by frequency-domain analysis in existing literature, parametric linear/nonlinear models with minimum complexity are created, upon the discrete spectrum, with tunable parameters just as neural networks. We train the models on an open-source neutron/gamma dataset (CLYC crystals with silicon photomultipliers) preprocessed by charge normalization to discover and exploit energy-independent features. The performance is evaluated on different sampling rates and noise levels, in comparison with the frequency classification index and conventional methods. The frequency-domain parametric models show higher accuracy and better adaptability to variations of data integrity than other discriminators. The proposed method is also promising for online inference on economical hardware and portable devices.
Energy shift and decay width of kaonium from coupled-channel one-loop chiral amplitudes
Using two fitted coupled-channel one-loop chiral amplitudes, we investigate the strong-interaction energy shift and decay width of the hypothetical Coulomb-bound K^+ K^- hadronic atom, kaonium. We obtain ground-state widths of 1.67 and 0.92 keV, which are both larger than previous kaonium predictions, including the 0.30 keV result obtained from a non-perturbative treatment based on leading-order chiral perturbation theory. Although the K^+ K^- scattering lengths obtained from the two one-loop amplitudes have nearly equal imaginary parts, their real parts have opposite signs; thus, the leading absorptive contributions to the widths are similar, while the Coulomb corrections act in opposite directions. The kaonium width therefore depends on both the real and imaginary parts of the near-threshold strong amplitude. Despite the increased ground-state width, the first three s-wave levels remain separated. In photon fusion, at fixed pole area and resonance position, the increase in the intrinsic width has a negligible effect on the line shape after including Belle's experimental resolution.
Introduction to Latent Variable Energy-Based Models: A Path Towards Autonomous Machine Intelligence
Current automated systems have crucial limitations that need to be addressed before artificial intelligence can reach human-like levels and bring new technological revolutions. Among others, our societies still lack Level 5 self-driving cars, domestic robots, and virtual assistants that learn reliable world models, reason, and plan complex action sequences. In these notes, we summarize the main ideas behind the architecture of autonomous intelligence of the future proposed by Yann LeCun. In particular, we introduce energy-based and latent variable models and combine their advantages in the building block of LeCun's proposal, that is, in the hierarchical joint embedding predictive architecture (H-JEPA).
ISLS: IoT-Based Smart Lighting System for Improving Energy Conservation in Office Buildings
With the Internet of Things (IoT) fostering seamless device-to-human and device-to-device interactions, the domain of intelligent lighting systems have evolved beyond simple occupancy and daylight sensing towards autonomous monitoring and control of power consumption and illuminance levels. To this regard, this paper proposes a new do-it-yourself (DIY) IoT-based method of smart lighting system featuring an illuminance control algorithm. The design involves the integration of occupancy and presence sensors alongside a communication module, to enable real-time wireless interaction and remote monitoring of the system parameters from any location through an end-user application. A constrained optimization problem was formulated to determine the optimal dimming vector for achieving target illuminance at minimal power consumption. The simplex algorithm was used to solve this problem, and the system's performance was validated through both MATLAB simulations and real-world prototype testing in an indoor office environment. The obtained experimental results demonstrate substantial power savings across multiple user occupancy scenarios, achieving reductions of approx. 80%, 48%, and 26% for one, two, and four user settings, respectively, in comparison to traditional basic lighting installation systems.
Designing a sector-coupled European energy system robust to 60 years of historical weather data
As energy systems transform to rely on renewable energy and electrification, they encounter stronger year-to-year variability in energy supply and demand. However, most infrastructure planning is based on a single weather year, resulting in a lack of robustness. In this paper, we optimize energy infrastructure for a European energy system designed for net-zero CO_2 emissions in 62 different weather years. Subsequently, we fix the capacity layouts and simulate their operation in every weather year, to evaluate resource adequacy and CO_2 emissions abatement. We show that interannual weather variability causes variation of pm10\% in total system cost. The most expensive capacity layout obtains the lowest net CO_2 emissions but not the highest resource adequacy. Instead, capacity layouts designed with years including compound weather events result in a more robust and cost-effective design. Deploying CO_2-emitting backup generation is a cost-effective robustness measure, which only increase CO_2 emissions marginally as the average CO_2 emissions remain less than 1\% of 1990 levels. Our findings highlight how extreme weather years drive investments in robustness measures, making them compatible with all weather conditions within six decades of historical weather data.
RNA Alternative Splicing Prediction with Discrete Compositional Energy Network
A single gene can encode for different protein versions through a process called alternative splicing. Since proteins play major roles in cellular functions, aberrant splicing profiles can result in a variety of diseases, including cancers. Alternative splicing is determined by the gene's primary sequence and other regulatory factors such as RNA-binding protein levels. With these as input, we formulate the prediction of RNA splicing as a regression task and build a new training dataset (CAPD) to benchmark learned models. We propose discrete compositional energy network (DCEN) which leverages the hierarchical relationships between splice sites, junctions and transcripts to approach this task. In the case of alternative splicing prediction, DCEN models mRNA transcript probabilities through its constituent splice junctions' energy values. These transcript probabilities are subsequently mapped to relative abundance values of key nucleotides and trained with ground-truth experimental measurements. Through our experiments on CAPD, we show that DCEN outperforms baselines and ablation variants.
Bayesian-LoRA: LoRA based Parameter Efficient Fine-Tuning using Optimal Quantization levels and Rank Values trough Differentiable Bayesian Gates
It is a common practice in natural language processing to pre-train a single model on a general domain and then fine-tune it for downstream tasks. However, when it comes to Large Language Models, fine-tuning the entire model can be computationally expensive, resulting in very intensive energy consumption. As a result, several Parameter Efficient Fine-Tuning (PEFT) approaches were recently proposed. One of the most popular approaches is low-rank adaptation (LoRA), where the key insight is decomposing the update weights of the pre-trained model into two low-rank matrices. However, the proposed approaches either use the same rank value across all different weight matrices, which has been shown to be a sub-optimal choice, or do not use any quantization technique, one of the most important factors when it comes to a model's energy consumption. In this work, we propose Bayesian-LoRA which approaches low-rank adaptation and quantization from a Bayesian perspective by employing a prior distribution on both quantization levels and rank values. As a result, B-LoRA is able to fine-tune a pre-trained model on a specific downstream task, finding the optimal rank values and quantization levels for every low-rank matrix. We validate the proposed model by fine-tuning a pre-trained DeBERTaV3 on the GLUE benchmark. Moreover, we compare it to relevant baselines and present both qualitative and quantitative results, showing how the proposed approach is able to learn optimal-rank quantized matrices. B-LoRA performs on par with or better than the baselines while reducing the total number of bit operations by roughly 70% compared to the baseline methods.
Toward AI-Driven Digital Organism: Multiscale Foundation Models for Predicting, Simulating and Programming Biology at All Levels
We present an approach of using AI to model and simulate biology and life. Why is it important? Because at the core of medicine, pharmacy, public health, longevity, agriculture and food security, environmental protection, and clean energy, it is biology at work. Biology in the physical world is too complex to manipulate and always expensive and risky to tamper with. In this perspective, we layout an engineering viable approach to address this challenge by constructing an AI-Driven Digital Organism (AIDO), a system of integrated multiscale foundation models, in a modular, connectable, and holistic fashion to reflect biological scales, connectedness, and complexities. An AIDO opens up a safe, affordable and high-throughput alternative platform for predicting, simulating and programming biology at all levels from molecules to cells to individuals. We envision that an AIDO is poised to trigger a new wave of better-guided wet-lab experimentation and better-informed first-principle reasoning, which can eventually help us better decode and improve life.
Hydra: Phase-Aware Workload Characterization of LLM Inference across Edge SoC Generations, Backends, and Quantization Levels
Edge LLM deployment is shaped by more than model size and precision: inference backend, hardware platform, memory traffic, and power management all affect latency and efficiency. We present Hydra, a common-schema, phase-aware workload characterization framework for LLM inference on edge SoCs. Hydra instruments HuggingFace Transformers and llama.cpp with a shared per-prompt timing schema and fuses those records with hardware telemetry, enabling a multi-dimensional characterization of performance, system-resource utilization, and efficiency across prefill and decode phases. Using Hydra, we evaluate three consecutive edge System-on-Chip (SoC) generations (AGX Xavier, AGX Orin, and AGX Thor), 13 instruction-tuned LLMs from seven families, five execution formats, and consider input/output-length sensitivity. The resulting artifact contains roughly 107K per-prompt records and is publicly released with Hydra. Our analysis shows that aggregate latency alone hides key deployment effects: backend structure changes where latency is introduced, quantization reduces memory traffic and energy but does not predict power monotonically, and SoC generation changes how utilization and efficiency should be interpreted. By connecting phase-level timing with system-resource utilization and efficiency metrics, Hydra enables reproducible, phase-aware characterization of edge LLM inference. Hydra's source code and the collected per-prompt trace corpus are available open-source at: https://github.com/amirtaherin/hydra
"PhyWorldBench": A Comprehensive Evaluation of Physical Realism in Text-to-Video Models
Video generation models have achieved remarkable progress in creating high-quality, photorealistic content. However, their ability to accurately simulate physical phenomena remains a critical and unresolved challenge. This paper presents PhyWorldBench, a comprehensive benchmark designed to evaluate video generation models based on their adherence to the laws of physics. The benchmark covers multiple levels of physical phenomena, ranging from fundamental principles like object motion and energy conservation to more complex scenarios involving rigid body interactions and human or animal motion. Additionally, we introduce a novel ""Anti-Physics"" category, where prompts intentionally violate real-world physics, enabling the assessment of whether models can follow such instructions while maintaining logical consistency. Besides large-scale human evaluation, we also design a simple yet effective method that could utilize current MLLM to evaluate the physics realism in a zero-shot fashion. We evaluate 12 state-of-the-art text-to-video generation models, including five open-source and five proprietary models, with a detailed comparison and analysis. we identify pivotal challenges models face in adhering to real-world physics. Through systematic testing of their outputs across 1,050 curated prompts-spanning fundamental, composite, and anti-physics scenarios-we identify pivotal challenges these models face in adhering to real-world physics. We then rigorously examine their performance on diverse physical phenomena with varying prompt types, deriving targeted recommendations for crafting prompts that enhance fidelity to physical principles.
Evidence for neutrino emission from the nearby active galaxy NGC 1068
We report three searches for high energy neutrino emission from astrophysical objects using data recorded with IceCube between 2011 and 2020. Improvements over previous work include new neutrino reconstruction and data calibration methods. In one search, the positions of 110 a priori selected gamma-ray sources were analyzed individually for a possible surplus of neutrinos over atmospheric and cosmic background expectations. We found an excess of 79_{-20}^{+22} neutrinos associated with the nearby active galaxy NGC 1068 at a significance of 4.2,σ. The excess, which is spatially consistent with the direction of the strongest clustering of neutrinos in the Northern Sky, is interpreted as direct evidence of TeV neutrino emission from a nearby active galaxy. The inferred flux exceeds the potential TeV gamma-ray flux by at least one order of magnitude.
Nonequilibrium Thermodynamic Formalism of Nonlinear Chemical Reaction Systems with Waage-Guldberg's Law of Mass Action
Macroscopic entropy production σ^{(tot)} in the general nonlinear isothermal chemical reaction system with mass action kinetics is decomposed into a free energy dissipation and a house-keeping heat: σ^{(tot)}=σ^{(fd)}+σ^{(hk)}; σ^{(fd)}=-rd A/rd t, where A is a generalized free energy function. This yields a novel nonequilibrium free energy balance equation rd A/rd t=-σ^{(tot)}+σ^{(hk)}, which is on a par with celebrated entropy balance equation rd S/rd t=σ^{(tot)}+η^{(ex)} where η^{(ex)} is the rate of entropy exchange with the environment.For kinetic systems with complex balance, σ^{(fd)} and σ^{(hk)} are the macroscopic limits of stochastic free energy dissipation and house-keeping heat, which are both nonnegative, in the Delbrück-Gillespie description of the stochastic chemical kinetics.Therefore, we show that a full kinetic and thermodynamic theory of chemical reaction systems that transcends mesoscopic and macroscopic levels emerges.
Isotopic effects in molecular attosecond photoelectron interferometry
Isotopic substitution in molecular systems can affect fundamental molecular properties including the energy position and spacing of electronic, vibrational and rotational levels, thus modifying the dynamics associated to their coherent superposition. In extreme ultraviolet spectroscopy, the photoelectron leaving the molecule after the absorption of a single photon can trigger an ultrafast nuclear motion in the cation, which can lead, eventually, to molecular fragmentation. This dynamics depends on the mass of the constituents of the cation, thus showing, in general, a significant isotopic dependence. In time-resolved attosecond photoelectron interferometry, the absorption of the extreme ultraviolet photon is accompanied by the exchange of an additional quantum of energy (typically in the infrared spectral range) with the photoelectron-photoion system, offering the opportunity to investigate in time the influence of isotopic substitution on the characteristics of the photoionisation dynamics. Here we show that attosecond photoelectron interferometry is sensitive to isotopic substitution by investigating the two-color photoionisation spectra measured in a mixture of methane (CH_4) and deuteromethane (CD_4). The isotopic dependence manifests itself in the modification of the amplitude and contrast of the oscillations of the photoelectron peaks generated in the two-color field with the two isotopologues. The observed effects are interpreted considering the differences in the time evolution of the nuclear autocorrelation functions in the two molecules.
Self Expanding Convolutional Neural Networks
In this paper, we present a novel method for dynamically expanding Convolutional Neural Networks (CNNs) during training, aimed at meeting the increasing demand for efficient and sustainable deep learning models. Our approach, drawing from the seminal work on Self-Expanding Neural Networks (SENN), employs a natural expansion score as an expansion criteria to address the common issue of over-parameterization in deep convolutional neural networks, thereby ensuring that the model's complexity is finely tuned to the task's specific needs. A significant benefit of this method is its eco-friendly nature, as it obviates the necessity of training multiple models of different sizes. We employ a strategy where a single model is dynamically expanded, facilitating the extraction of checkpoints at various complexity levels, effectively reducing computational resource use and energy consumption while also expediting the development cycle by offering diverse model complexities from a single training session. We evaluate our method on the CIFAR-10 dataset and our experimental results validate this approach, demonstrating that dynamically adding layers not only maintains but also improves CNN performance, underscoring the effectiveness of our expansion criteria. This approach marks a considerable advancement in developing adaptive, scalable, and environmentally considerate neural network architectures, addressing key challenges in the field of deep learning.
A Precision-Scalable RISC-V DNN Processor with On-Device Learning Capability at the Extreme Edge
Extreme edge platforms, such as in-vehicle smart devices, require efficient deployment of quantized deep neural networks (DNNs) to enable intelligent applications with limited amounts of energy, memory, and computing resources. However, many edge devices struggle to boost inference throughput of various quantized DNNs due to the varying quantization levels, and these devices lack floating-point (FP) support for on-device learning, which prevents them from improving model accuracy while ensuring data privacy. To tackle the challenges above, we propose a precision-scalable RISC-V DNN processor with on-device learning capability. It facilitates diverse precision levels of fixed-point DNN inference, spanning from 2-bit to 16-bit, and enhances on-device learning through improved support with FP16 operations. Moreover, we employ multiple methods such as FP16 multiplier reuse and multi-precision integer multiplier reuse, along with balanced mapping of FPGA resources, to significantly improve hardware resource utilization. Experimental results on the Xilinx ZCU102 FPGA show that our processor significantly improves inference throughput by 1.6sim14.6times and energy efficiency by 1.1sim14.6times across various DNNs, compared to the prior art, XpulpNN. Additionally, our processor achieves a 16.5times higher FP throughput for on-device learning.
Sparser, Faster, Lighter Transformer Language Models
Scaling autoregressive large language models (LLMs) has driven unprecedented progress but comes with vast computational costs. In this work, we tackle these costs by leveraging unstructured sparsity within an LLM's feedforward layers, the components accounting for most of the model parameters and execution FLOPs. To achieve this, we introduce a new sparse packing format and a set of CUDA kernels designed to seamlessly integrate with the optimized execution pipelines of modern GPUs, enabling efficient sparse computation during LLM inference and training. To substantiate our gains, we provide a quantitative study of LLM sparsity, demonstrating that simple L1 regularization can induce over 99% sparsity with negligible impact on downstream performance. When paired with our kernels, we show that these sparsity levels translate into substantial throughput, energy efficiency, and memory usage benefits that increase with model scale. We will release all code and kernels under an open-source license to promote adoption and accelerate research toward establishing sparsity as a practical axis for improving the efficiency and scalability of modern foundation models.
Gradient is All You Need?
In this paper we provide a novel analytical perspective on the theoretical understanding of gradient-based learning algorithms by interpreting consensus-based optimization (CBO), a recently proposed multi-particle derivative-free optimization method, as a stochastic relaxation of gradient descent. Remarkably, we observe that through communication of the particles, CBO exhibits a stochastic gradient descent (SGD)-like behavior despite solely relying on evaluations of the objective function. The fundamental value of such link between CBO and SGD lies in the fact that CBO is provably globally convergent to global minimizers for ample classes of nonsmooth and nonconvex objective functions, hence, on the one side, offering a novel explanation for the success of stochastic relaxations of gradient descent. On the other side, contrary to the conventional wisdom for which zero-order methods ought to be inefficient or not to possess generalization abilities, our results unveil an intrinsic gradient descent nature of such heuristics. This viewpoint furthermore complements previous insights into the working principles of CBO, which describe the dynamics in the mean-field limit through a nonlinear nonlocal partial differential equation that allows to alleviate complexities of the nonconvex function landscape. Our proofs leverage a completely nonsmooth analysis, which combines a novel quantitative version of the Laplace principle (log-sum-exp trick) and the minimizing movement scheme (proximal iteration). In doing so, we furnish useful and precise insights that explain how stochastic perturbations of gradient descent overcome energy barriers and reach deep levels of nonconvex functions. Instructive numerical illustrations support the provided theoretical insights.
Promise and Peril: Stellar Contamination and Strict Limits on the Atmosphere Composition of TRAPPIST-1c from JWST NIRISS Transmission Spectra
Attempts to probe the atmospheres of rocky planets around M dwarfs present both promise and peril. While their favorable planet-to-star radius ratios enable searches for even thin secondary atmospheres, their high activity levels and high-energy outputs threaten atmosphere survival. Here, we present the 0.6--2.85\,mum transmission spectrum of the 1.1\,rm R_oplus, sim340\,K rocky planet TRAPPIST-1\,c obtained over two JWST NIRISS/SOSS transit observations. Each of the two spectra displays 100--500\,ppm signatures of stellar contamination. Despite being separated by 367\,days, the retrieved spot and faculae properties are consistent between the two visits, resulting in nearly identical transmission spectra. Jointly retrieving for stellar contamination and a planetary atmosphere reveals that our spectrum can rule out hydrogen-dominated, lesssim300times solar metallicity atmospheres with effective surface pressures down to 10\,mbar at the 3-sigma level. For high-mean molecular weight atmospheres, where O_2 or N_2 is the background gas, our spectrum disfavors partial pressures of more than sim10\,mbar for H_2O, CO, NH_3 and CH_4 at the 2-sigma level. Similarly, under the assumption of a 100\% H_2O, NH_3, CO, or CH_4 atmosphere, our spectrum disfavors thick, >1\,bar atmospheres at the 2-sigma level. These non-detections of spectral features are in line with predictions that even heavier, CO_2-rich, atmospheres would be efficiently lost on TRAPPIST-1\,c given the cumulative high-energy irradiation experienced by the planet. Our results further stress the importance of robustly accounting for stellar contamination when analyzing JWST observations of exo-Earths around M dwarfs, as well as the need for high-fidelity stellar models to search for the potential signals of thin secondary atmospheres.
MuSE-SVS: Multi-Singer Emotional Singing Voice Synthesizer that Controls Emotional Intensity
We propose a multi-singer emotional singing voice synthesizer, Muse-SVS, that expresses emotion at various intensity levels by controlling subtle changes in pitch, energy, and phoneme duration while accurately following the score. To control multiple style attributes while avoiding loss of fidelity and expressiveness due to interference between attributes, Muse-SVS represents all attributes and their relations together by a joint embedding in a unified embedding space. Muse-SVS can express emotional intensity levels not included in the training data through embedding interpolation and extrapolation. We also propose a statistical pitch predictor to express pitch variance according to emotional intensity, and a context-aware residual duration predictor to prevent the accumulation of variances in phoneme duration, which is crucial for synchronization with instrumental parts. In addition, we propose a novel ASPP-Transformer, which combines atrous spatial pyramid pooling (ASPP) and Transformer, to improve fidelity and expressiveness by referring to broad contexts. In experiments, Muse-SVS exhibited improved fidelity, expressiveness, and synchronization performance compared with baseline models. The visualization results show that Muse-SVS effectively express the variance in pitch, energy, and phoneme duration according to emotional intensity. To the best of our knowledge, Muse-SVS is the first neural SVS capable of controlling emotional intensity.
Particle-Hole Symmetry in the Fermion-Chern-Simons and Dirac Descriptions of a Half-Filled Landau Level
It is well known that there is a particle-hole symmetry for spin-polarized electrons with two-body interactions in a partially filled Landau level, which becomes exact in the limit where the cyclotron energy is large compared to the interaction strength, so one can ignore mixing between Landau levels. This symmetry is explicit in the description of a half-filled Landau level recently introduced by D. T. Son, using Dirac fermions, but it was thought to be absent in the older fermion-Chern- Simons approach, developed by Halperin, Lee, and Read and subsequent authors. We show here, however, that when properly evaluated, the Halperin, Lee, Read (HLR) theory gives results for long-wavelength low-energy physical properties, including the Hall conductance in the presence of impurities and the positions of minima in the magnetoroton spectra for fractional quantized Hall states close to half-filling, that are identical to predictions of the Dirac formulation. In fact, the HLR theory predicts an emergent particle-hole symmetry near half filling, even when the cyclotron energy is finite.
Nuclear Explosions for Large Scale Carbon Sequestration
Confronting the escalating threat of climate change requires innovative and large-scale interventions. This paper presents a bold proposal to employ a buried nuclear explosion in a remote basaltic seabed for pulverizing basalt, thereby accelerating carbon sequestration through Enhanced Rock Weathering (ERW). By precisely locating the explosion beneath the seabed, we aim to confine debris, radiation, and energy while ensuring rapid rock weathering at a scale substantial enough to make a meaningful dent in atmospheric carbon levels. Our analysis outlines the parameters essential for efficient carbon capture and minimal collateral effects, emphasizing that a yield on the order of gigatons is critical for global climate impact. Although this approach may appear radical, we illustrate its feasibility by examining safety factors, preservation of local ecosystems, political considerations, and financial viability. This work argues for reimagining nuclear technology not merely as a destructive force but as a potential catalyst for decarbonization, thereby inviting further exploration of pioneering solutions in the fight against climate change.
MolSpectra: Pre-training 3D Molecular Representation with Multi-modal Energy Spectra
Establishing the relationship between 3D structures and the energy states of molecular systems has proven to be a promising approach for learning 3D molecular representations. However, existing methods are limited to modeling the molecular energy states from classical mechanics. This limitation results in a significant oversight of quantum mechanical effects, such as quantized (discrete) energy level structures, which offer a more accurate estimation of molecular energy and can be experimentally measured through energy spectra. In this paper, we propose to utilize the energy spectra to enhance the pre-training of 3D molecular representations (MolSpectra), thereby infusing the knowledge of quantum mechanics into the molecular representations. Specifically, we propose SpecFormer, a multi-spectrum encoder for encoding molecular spectra via masked patch reconstruction. By further aligning outputs from the 3D encoder and spectrum encoder using a contrastive objective, we enhance the 3D encoder's understanding of molecules. Evaluations on public benchmarks reveal that our pre-trained representations surpass existing methods in predicting molecular properties and modeling dynamics.
Precision measurement of the last bound states in H_2 and determination of the H + H scattering length
The binding energies of the five bound rotational levels J=0-4 in the highest vibrational level v=14 in the X^1Sigma_g^+ ground electronic state of H_2 were measured in a three-step ultraviolet-laser experiment. Two-photon UV-photolysis of H_2S produced population in these high-lying bound states, that were subsequently interrogated at high precision via Doppler-free spectroscopy of the F^1Sigma_g^+ - X^1Sigma_g^+ system. A third UV-laser was used for detection through auto-ionizing resonances. The experimentally determined binding energies were found to be in excellent agreement with calculations based on non-adiabatic perturbation theory, also including relativistic and quantum electrodynamical contributions. The s-wave scattering length of the H + H system is derived from the binding energy of the last bound J=0 level via a direct semi-empirical approach, yielding a value of a_s = 0.2724(5) a_0, in good agreement with a result from a previously followed theoretical approach. The subtle effect of the malpha^4 relativity contribution to a_s was found to be significant. In a similar manner a value for the p-wave scattering volume is determined via the J=1 binding energy yielding a_p = -134.0000(6) a_0^3. The binding energy of the last bound state in H_2, the (v=14, J=4) level, is determined at 0.023(4) cm^{-1}, in good agreement with calculation. The effect of the hyperfine substructure caused by the two hydrogen atoms at large internuclear separation, giving rise to three distinct dissociation limits, is discussed.
Activation cross-sections of proton induced reactions on ^{nat}Hf in the 38 to 65 MeV energy range. Production of ^{172}Lu and of ^{169}Yb
In the frame of a systematical study of light ion induced nuclear reactions on hafnium, activation cross sections for proton induced reactions were investigated. Excitation functions were measured in the 38 to 65 MeV energy range for the ^{nat}Hf(p,xn)^{180g,177,176,175,173}Ta, ^{nat}Hf(p,x)^{180m,179m,175,173,172,171}Hf, ^{177g,173,172,171,170,169}Lu and ^{nat}Hf(p,x)^{169}Yb reactions by using the activation method, combining stacked foil irradiation and off line gamma ray spectroscopy. The experimental results are compared with earlier results in the overlapping energy range, and with the theoretical predictions of the ALICE IPPE and EMPIRE theoretical codes and of the TALYS code reported in the TENDL2015 and TENDL2017 libraries. The production routes of ^{172}Lu (and its parent ^{172}Hf) and of ^{169Y}b are reviewed.
A Review of NEST Models for Liquid Xenon and Exhaustive Comparison to Other Approaches
This paper will discuss the microphysical simulation of interactions in liquid xenon, the active detector medium in many leading rare-event searches for new physics, and describe experimental observables useful for understanding detector performance. The scintillation and ionization yield distributions for signal and background will be presented using the Noble Element Simulation Technique (NEST), which is a toolkit based on experimental data and simple, empirical formulae, which mimic previous microphysics modeling, but are guided by data. The NEST models for light and charge production as a function of the particle type, energy, and electric field will be reviewed, as well as models for energy resolution and final pulse areas. NEST will be compared to other models or sets of models, and vetted against real data, with several specific examples pulled from XENON, ZEPLIN, LUX, LZ, PandaX, and table-top experiments used for calibrations.
Chemical Reaction due to Stronger Ramachandran Interaction
The origin of a chemical reaction between two reactant atoms is associated to the activation energy, with the assumption that, high-energy collisions between these atoms, are the ones that overcome the activation energy. Here, we (i) show that a stronger attractive van der Waals (vdW) and electron-ion Coulomb interactions between two polarized atoms are responsible to initiate a chemical reaction, either before or after the collision. We derive this stronger vdW attraction formula exactly using the quasi one-dimensional Drude model within the ionization energy theory and the energy-level spacing renormalization group method. Along the way, we (ii) expose the precise physical mechanism responsible for the existence of a stronger vdW interaction for both long and short distances, and also show how to technically avoid the electron-electron Coulomb repulsion between polarized electrons from these two reactant atoms. Finally, we properly and correctly associate the existence of this stronger attraction to Ramachandran's 'normal limits' (distance shorter than what is allowed by the standard vdW bond) between chemically nonbonded atoms.
Extending the computational reach of Quantum Annealing using Reverse Annealing
Quantum annealing is a promising heuristic for combinatorial optimization, but on current hardware its performance degrades for larger and more complex problems due to noise and small energy gaps. Reverse annealing has been proposed as a refinement strategy, yet it remains unclear when it provides systematic advantages over standard forward annealing or simply increasing annealing time. We find that combining forward and reverse annealing consistently improves solution quality and efficiency across multiple problem classes. The benefits of reverse annealing increase with problem complexity and are strongest in regimes where forward annealing is increasingly limited. Moreover, reverse annealing yields larger efficiency gains than simply extending forward annealing times. We establish these results through a systematic experimental study on a D-Wave Advantage system, benchmarking reverse annealing across Max-Cut, Number Partitioning, and sparse clustering problems while varying reverse distance, pause duration, and annealing time. We identify a narrow optimal regime for reverse annealing parameters linked to the location of freeze-out points and energy-level crossings in the annealing schedule. These findings demonstrate that reverse annealing is most valuable for large, high-complexity optimization problems and is likely to gain importance as quantum annealing hardware scales toward more realistic applications.
Amplitude mode in Eliashberg superconductors
In the BCS theory of superconductivity the amplitude (Higgs) mode is degenerate with the pair-breaking threshold: its frequency coincides with 2Δ, so it is an edge singularity rather than a true collective mode. This is why after a sudden weak perturbation at t=0 its oscillations decay algebraically as 1/t. We show that the retardation effects due to the phonon dynamics in the strong-coupling theory lift this degeneracy. The Higgs mode detaches from the pair-breaking edge 2Δ_g, set by the spectral gap, and becomes a sharp subgap excitation. We determine its frequency from the longitudinal pair susceptibility evaluated directly on the real frequency axis, using the Eilenberger equations for Migdal--Eliashberg theory with the Einstein phonon spectrum. The response of the mass renormalization supplies at least two fifths of the displacement, and possibly all of it: with it switched off, the binding falls below the resolution of the calculation. Its consequences, however, are significant because a percent-level shift transfers about a quarter of the spectral weight of the amplitude channel out of the two-quasiparticle continuum into a discrete energy level. What experiment sees is therefore not the displacement itself but its consequence: amplitude oscillations that persist instead of decaying as 1/t.
Prediction of superconducting properties of materials based on machine learning models
The application of superconducting materials is becoming more and more widespread. Traditionally, the discovery of new superconducting materials relies on the experience of experts and a large number of "trial and error" experiments, which not only increases the cost of experiments but also prolongs the period of discovering new superconducting materials. In recent years, machine learning has been increasingly applied to materials science. Based on this, this manuscript proposes the use of XGBoost model to identify superconductors; the first application of deep forest model to predict the critical temperature of superconductors; the first application of deep forest to predict the band gap of materials; and application of a new sub-network model to predict the Fermi energy level of materials. Compared with our known similar literature, all the above algorithms reach state-of-the-art. Finally, this manuscript uses the above models to search the COD public dataset and identify 50 candidate superconducting materials with possible critical temperature greater than 90 K.
The Back-to-Back Plateau of the Energy-Energy Correlator from Weak to Strong Coupling
The back-to-back limit of the energy-energy correlator (EEC) exhibits a finite plateau, capturing the evolution from perturbative soft-collinear radiation at weak coupling to string dynamics at strong coupling. At weak coupling, we resum its leading and next-to-leading-power logarithms through N^3LL in mathcal N=4 SYM, including non-planar contributions. Combining this weak-coupling endpoint with bootstrap and strong-coupling data, we construct an interpolation for the plateau height from weak to strong coupling. The calculation uses a human-in-the-loop agentic workflow.
Cis--Trans Rotational Isomerism of Seleno-, Thio-, and Formic Acids and Their Dimers: Chemical Kinetics under Interstellar Conditions
Tunnelling reactions of molecules embedded on cryogenic noble-gas matrices are being used in fundamental studies of how reactivity varies with the nature of the supposedly inert matrix as well as pointers to the chemistry occurring in the interstellar medium on ice-grains. To these ends we present chemical kinetic rate constants for the cis to trans isomerisation of seleno-, thio- and monomeric formic acids and that of their three dimeric species, based on multidimensional calculations in the gas-phase, from 10~K to 300~K as a guide to the matrix reactions.
