Daily Papers

Auger electron spectroscopy, a way of characterizing electronic structure through core-level decay processes, is widely used in materials characterization; however direct calculation from molecular geometry requires accurate treatment of many excited states, posing a challenge for classical methods. We present a hybrid quantum-classical workflow for calculating Auger spectra that combines the generative quantum eigensolver (GQE) for ground-state preparation, the quantum self-consistent equation-of-motion method for excited-state calculations, and the one-centre approximation for Auger transition rates. GQE uses a GPT-2 model to generate quantum circuits for ground-state optimization, allowing our workflow to benefit from HPC parallelization and GPU-acceleration for favourable scaling with system size. We demonstrate the validity of our workflow by calculating the Auger spectrum of water with the STO-3G basis set and demonstrating qualitative and quantitative agreement with spectra obtained using completely classical full configuration interaction calculations, from the computational literature, and from the experimental literature. We also find that for water, substituting the variational quantum eigensolver (VQE) for GQE results in near-identical spectra, but that the ground state estimator generated by GQE contains about half the total gate count as that generated by VQE.

Human manipulation videos are a convenient and intuitive source for robot learning. However, directly transferring human dexterity to robots remains challenging due to perception errors and embodiment gap. To address this, we introduce Video2Sim2Real, a full-stack framework for autonomous skill acquisition from a single human manipulation video. Our framework first uses off-the-shelf foundation models to reconstruct a simulator-ready digital twin and extract robot and object motion priors. Rather than treating the extracted robot motion as a reliable reference throughout execution, our key idea is to recover and leverage the most fundamental sources of supervision from the demonstrated skill: We identify object-centric keyframes to optimize the corresponding robot configurations using object information from the simulator, and use these configurations as anchors that refine the robot motion such that it ultimately has the desired impact on the environment. To bridge the remaining sim-to-real gap, we introduce a sim-to-real strategy that decouples robustness to noisy and incomplete perception from variations in hand-object interaction dynamics. Specifically, we learn to recalibrate robot configurations from noisy real-world point clouds via IL, and leverage residual RL to perform local finger-level adaptations to ensure for robust and effective interactions. Finally, a collision-aware motion planning module enables spatial generalization to novel object configurations. Across several everyday manipulation tasks, Video2Sim2Real improves simulated task success, safety, and trajectory coherence over numerous baselines, and achieves better sim-to-real transfer than existing techniques. These results demonstrate a promising path toward autonomous dexterous skill acquisition from human videos.

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.

LLM agent systems are built by stacking scaffolding components (planning, tools, memory, self-reflection, retrieval) assuming more is better. We study cross-component interference (CCI): degradation when components interact destructively. We run a full factorial experiment over all 2^5=32 subsets of five components on HotpotQA and GSM8K with Llama-3.1-8B/70B (96 conditions, up to 10 seeds). The All-In system is consistently suboptimal: on HotpotQA, a single-tool agent surpasses All-In by 32% (F1 0.233 vs 0.177, p=0.023); on GSM8K, a 3-component subset beats All-In by 79% (0.43 vs 0.24, p=0.010). Optimal component count is task-dependent (k*=1-4) and scale-sensitive: at 70B, combinations that hurt at 8B provide gains, though All-In still trails the best subset. We fit a main-effects regression (R^2=0.916, adj-R^2=0.899, LOOCV=0.872), compute exact Shapley values, and find 183/325 submodularity violations (56.3%), showing greedy selection is unreliable. A three-body synergy among Tool Use, Self-Reflection, and Retrieval (INT_3=+0.175, 95% CI [+0.003,+0.351]) is reported as exploratory. CCI replicates across model families (Qwen2.5) and is robust to prompt paraphrasing. Our findings suggest maximally-equipped agent defaults should be replaced by task-specific subset selection via interaction-aware analysis.

We present Loom, a computer architecture that executes programs compiled from C inside a looped transformer whose weights are derived analytically. The architecture implements a 22-opcode instruction set in 8 transformer layers. Each forward pass executes one instruction; the model is applied iteratively until the program counter reaches zero. The full machine state resides in a single tensor X in R^{d times n} of fixed size, and every step has fixed cost for fixed d and n, independent of program length or execution history. The default configuration uses d = 155 and n = 1024, yielding 4.7 million parameters and 928 instruction slots. A compact configuration at d = 146 and n = 512 suffices for a 9times9 Sudoku solver (284 instructions). The weights are program-independent: programs live in the state tensor, and the same fixed-weight model executes any compiled program. We make Loom source code publicly available at https://github.com/mkturkcan/Loom.

Molecular dynamics simulation of plasma-surface interactions requires an interatomic potential that is simultaneously accurate, computationally efficient, and able to describe many elements and bonding types in reactive systems. In principle, a foundation model for machine-learned interatomic potential (MLIP) can meet these demands. We explore the use of the Universal Models for Atoms (UMA) model, developed by Meta FAIR, for the interactions of oxygen plasma species on a multilayer of WS_2, a promising 2D material. Starting from the pretrained uma-s-1p1 model under the Open Catalyst 2020 (OC20) task, we apply an iterative fine-tuning loop with maximally diverse configuration sampling using Smooth Overlap of Atomic Positions (SOAP) and Farthest Point Sampling (FPS); DFT labeling at the PBE+D3+U+spin level; and fine-tuning on energy, force, and stress labels. Even in the absence of fine-tuning, the pretrained model reproduces the production-scale observables of interest, namely, chemisorbed S and O coverage under 15eV O^+ and O_2^+ bombardment. These results were obtained without spin polarization and Hubbard U correction. Nonetheless, fine-tuning reduces the energy and force mean absolute error (MAE) to 4.5times10^{-3}eV/atom and 0.076eV/angstrom, respectively.

Parameterized tight-binding models fit to first principles calculations can provide an efficient and accurate quantum mechanical method for predicting properties of molecules and solids. However, well-tested parameter sets are generally only available for a limited number of atom combinations, making routine use of this method difficult. Furthermore, most previous models consider only simple two-body interactions, which limits accuracy. To tackle these challenges, we develop a density functional theory database of nearly one million materials, which we use to fit a universal set of tight-binding parameters for 65 elements and their binary combinations. We include both two-body and three-body effective interaction terms in our model, plus self-consistent charge transfer, enabling our model to work for metallic, covalent, and ionic bonds with the same parameter set. To ensure predictive power, we adopt a learning framework where we repeatedly test the model on new low energy crystal structures and then add them to the fitting dataset, iterating until predictions improve. We distribute the materials database and tools developed in this work publicly.

Data teams at frontier AI companies routinely train small proxy models to make critical decisions about pretraining data recipes for full-scale training runs. However, the community has a limited understanding of whether and when conclusions drawn from small-scale experiments reliably transfer to full-scale model training. In this work, we uncover a subtle yet critical issue in the standard experimental protocol for data recipe assessment: the use of identical small-scale model training configurations across all data recipes in the name of "fair" comparison. We show that the experiment conclusions about data quality can flip with even minor adjustments to training hyperparameters, as the optimal training configuration is inherently data-dependent. Moreover, this fixed-configuration protocol diverges from full-scale model development pipelines, where hyperparameter optimization is a standard step. Consequently, we posit that the objective of data recipe assessment should be to identify the recipe that yields the best performance under data-specific tuning. To mitigate the high cost of hyperparameter tuning, we introduce a simple patch to the evaluation protocol: using reduced learning rates for proxy model training. We show that this approach yields relative performance that strongly correlates with that of fully tuned large-scale LLM pretraining runs. Theoretically, we prove that for random-feature models, this approach preserves the ordering of datasets according to their optimal achievable loss. Empirically, we validate this approach across 23 data recipes covering four critical dimensions of data curation, demonstrating dramatic improvements in the reliability of small-scale experiments.

Database knob tuning is a critical challenge in the database community, aiming to optimize knob values to enhance database performance for specific workloads. DBMS often feature hundreds of tunable knobs, posing a significant challenge for DBAs to recommend optimal configurations. Consequently, many machine learning-based tuning methods have been developed to automate this process. Despite the introduction of various optimizers, practical applications have unveiled a new problem: they typically require numerous workload runs to achieve satisfactory performance, a process that is both time-consuming and resource-intensive. This inefficiency largely stems from the optimal configuration often being substantially different from the default setting, necessitating multiple iterations during tuning. Recognizing this, we argue that an effective starting point could significantly reduce redundant exploration in less efficient areas, thereby potentially speeding up the tuning process for the optimizers. Based on this assumption, we introduce LLMTune, a large language model-based configuration generator designed to produce an initial, high-quality configuration for new workloads. These generated configurations can then serve as starting points for various base optimizers, accelerating their tuning processes. To obtain training data for LLMTune's supervised fine-tuning, we have devised a new automatic data generation framework capable of efficiently creating a large number of <workload, configuration> pairs. We have conducted thorough experiments to evaluate LLMTune's effectiveness with different workloads, such as TPC-H and JOB. In comparison to leading methods, LLMTune demonstrates a quicker ability to identify superior configurations. For instance, with the challenging TPC-H workload, our LLMTune achieves a significant 15.6x speed-up ratio in finding the best-performing configurations.

Code generation systems make each LLM call with a model, a prompt, and decoding settings. However, existing optimization methods usually tune only part of these choices or use one fixed configuration for all tasks: global optimizers search one configuration for all tasks, routers choose only a model, and prompt optimizers keep the model and decoding settings fixed. This leaves their joint, group-specific interactions unclear. We therefore examine how these choices interact and observe that prompts and decoding settings interact, tuning effects vary by model, and the best configuration varies by task difficulty. Guided by these observations, we introduce COMPAS (Code-generation Optimization over Models, Prompts, And Decoding Settings), a difficulty-aware method that learns group-specific quality-cost fronts through low-cost model selection and joint prompt-decoding search, then routes each test task to its matching front online without further search. Under a matched search budget on LiveCodeBench, COMPAS improves pass@1 from 45.9% for the best baseline to 52.8% while reducing cost from 36.57 to 4.92. This also transfers to repository-level code generation on SWE-bench, resolving 76.0% of tasks versus 70.0% for the best baseline. Code and the reproducibility artifact are available at https://github.com/gjz78910/COMPAS.

Recent advances in synthetic methods enable designing subunits that self-assemble into structures with well-defined sizes and architectures, but yields are frequently suppressed by the formation of off-target metastable structures. Increasing the complexity (number of distinct inter-subunit interaction types) can inhibit off-target structures, but leads to slower kinetics and higher synthesis costs. Here, we use icosahedral shells formed of programmable triangular subunits as a model system, and identify design principles that produce the highest target yield at the lowest complexity. We use a symmetry-based construction to create a range of design complexities, starting from the maximal symmetry Caspar-Klug assembly up to the fully addressable, zero-symmetry assembly. Kinetic Monte Carlo simulations reveal that the most prominent defects leading to off-target assemblies are a class of disclinations. We derive symmetry-based rules for identifying the optimal (lowest-complexity, highest-symmetry) design that inhibits these disclinations, leading to robust, high-fidelity assembly of targets with arbitrarily large sizes. Optimal complexity varies non-monotonically with target size, with `magic' sizes appearing for high-symmetry designs in which symmetry axes do not intersect vertices of the triangular net. The optimal designs at magic sizes require 12 times fewer inequivalent interaction-types than the (minimal symmetry) fully addressable construction.

VIBETENSOR is an open-source research system software stack for deep learning, generated by LLM-powered coding agents under high-level human guidance. In this paper, "fully generated" refers to code provenance: implementation changes were produced and applied as agent-proposed diffs; validation relied on agent-run builds, tests, and differential checks, without per-change manual diff review. It implements a PyTorch-style eager tensor library with a C++20 core (CPU+CUDA), a torch-like Python overlay via nanobind, and an experimental Node.js/TypeScript interface. Unlike thin bindings, VIBETENSOR includes its own tensor/storage system, schema-lite dispatcher, reverse-mode autograd, CUDA runtime (streams/events/graphs), a stream-ordered caching allocator with diagnostics, and a stable C ABI for dynamically loaded operator plugins. We view this release as a milestone for AI-assisted software engineering: it shows coding agents can generate a coherent deep learning runtime spanning language bindings down to CUDA memory management, validated primarily by builds and tests. We describe the architecture, summarize the workflow used to produce and validate the system, and evaluate the artifact. We report repository scale and test-suite composition, and summarize reproducible microbenchmarks from an accompanying AI-generated kernel suite, including fused attention versus PyTorch SDPA/FlashAttention. We also report end-to-end training sanity checks on 3 small workloads (sequence reversal, ViT, miniGPT) on NVIDIA H100 (Hopper, SM90) and Blackwell-class GPUs; multi-GPU results are Blackwell-only and use an optional CUTLASS-based ring-allreduce plugin gated on CUDA 13+ and sm103a toolchain support. Finally, we discuss failure modes in generated system software, including a "Frankenstein" composition effect where locally correct subsystems interact to yield globally suboptimal performance.

Compositional Customized Image Generation aims to customize multiple target concepts within generation content, which has gained attention for its wild application. Existing approaches mainly concentrate on the target entity's appearance preservation, while neglecting the fine-grained interaction control among target entities. To enable the model of such interaction control capability, we focus on human object interaction scenario and propose the task of Customized Human Object Interaction Image Generation(CHOI), which simultaneously requires identity preservation for target human object and the interaction semantic control between them. Two primary challenges exist for CHOI:(1)simultaneous identity preservation and interaction control demands require the model to decompose the human object into self-contained identity features and pose-oriented interaction features, while the current HOI image datasets fail to provide ideal samples for such feature-decomposed learning.(2)inappropriate spatial configuration between human and object may lead to the lack of desired interaction semantics. To tackle it, we first process a large-scale dataset, where each sample encompasses the same pair of human object involving different interactive poses. Then we design a two-stage model Interact-Custom, which firstly explicitly models the spatial configuration by generating a foreground mask depicting the interaction behavior, then under the guidance of this mask, we generate the target human object interacting while preserving their identities features. Furthermore, if the background image and the union location of where the target human object should appear are provided by users, Interact-Custom also provides the optional functionality to specify them, offering high content controllability. Extensive experiments on our tailored metrics for CHOI task demonstrate the effectiveness of our approach.

Machine-learning interatomic potentials (MLIPs) have advanced rapidly, with many top models relying on strong physics-based inductive biases. However, as models scale to larger systems like biomolecules and electrolytes, they struggle to accurately capture long-range (LR) interactions, leading current approaches to rely on explicit physics-based terms or components. In this work, we propose AllScAIP, a straightforward, attention-based, and energy-conserving MLIP model that scales to O(100 million) training samples. It addresses the long-range challenge using an all-to-all node attention component that is data-driven. Extensive ablations reveal that in low-data/small-model regimes, inductive biases improve sample efficiency. However, as data and model size scale, these benefits diminish or even reverse, while all-to-all attention remains critical for capturing LR interactions. Our model achieves state-of-the-art energy/force accuracy on molecular systems, as well as a number of physics-based evaluations (OMol25), while being competitive on materials (OMat24) and catalysts (OC20). Furthermore, it enables stable, long-timescale MD simulations that accurately recover experimental observables, including density and heat of vaporization predictions.

While attaining external field control of bimolecular chemical reactions has long been a coveted goal of physics and chemistry, the role of hyperfine interactions and dc magnetic fields in achieving such control has remained elusive. We develop an extended coupled-channel statistical theory of barrierless atom-diatom chemical reactions, and apply it to elucidate the effects of magnetic fields and hyperfine interactions on the ultracold chemical reaction Li(^2S_{1/2}) + CaH(^2Σ^+) to LiH(^1Σ^+) + Ca(^1S_{0}) on a newly developed set of ab initio potential energy surfaces. We observe large field effects on the reaction cross sections, opening up the possibility of controlling ultracold barrierless chemical reactions by tuning selected hyperfine states of the reactants with an external magnetic field.

We present FreeBird, an extensible Julia-based platform for computational studies of phase equilibria at generic interfaces. The package supports a range of system configurations, from atomistic solid surfaces to coarse-grained lattice-gas models, with energies evaluated using classical interatomic potentials or lattice Hamiltonians. Both atomistic and lattice systems accommodate single- or multi-component mixtures with flexibly definable surface and lattice geometries. Implemented sampling algorithms include nested sampling, Wang-Landau sampling, Metropolis Monte Carlo, and, for tractable lattice systems, exact enumeration. Leveraging Julia's type hierarchies and multiple dispatch, FreeBird provides a modular interface that allows seamless integration of system definitions, energy evaluators, and sampling schemes. Designed for flexibility, extensibility, and performance, FreeBird offers a versatile framework for exploring the thermodynamics of interfacial phenomena.

Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range electrostatic effects. We present a new electrostatic foundation model for molecular chemistry that extends the MACE architecture with explicit treatment of long-range interactions and electrostatic induction. Our approach combines local many-body geometric features with a non-self-consistent field formalism that updates learnable charge and spin densities through polarisable iterations to model induction, followed by global charge equilibration via learnable Fukui functions to control total charge and total spin. This design enables an accurate and physical description of systems with varying charge and spin states while maintaining computational efficiency. Trained on the OMol25 dataset of 100 million hybrid DFT calculations, our models achieve chemical accuracy across diverse benchmarks, with accuracy competitive with hybrid DFT on thermochemistry, reaction barriers, conformational energies, and transition metal complexes. Notably, we demonstrate that the inclusion of long-range electrostatics leads to a large improvement in the description of non-covalent interactions and supramolecular complexes over non-electrostatic models, including sub-kcal/mol prediction of molecular crystal formation energy in the X23-DMC dataset and a fourfold improvement over short-ranged models on protein-ligand interactions. The model's ability to handle variable charge and spin states, respond to external fields, provide interpretable spin-resolved charge densities, and maintain accuracy from small molecules to protein-ligand complexes positions it as a versatile tool for computational molecular chemistry and drug discovery.