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Nov 12

Practical Benchmarking of Randomized Measurement Methods for Quantum Chemistry Hamiltonians

Many hybrid quantum-classical algorithms for the application of ground state energy estimation in quantum chemistry involve estimating the expectation value of a molecular Hamiltonian with respect to a quantum state through measurements on a quantum device. To guide the selection of measurement methods designed for this observable estimation problem, we propose a benchmark called CSHOREBench (Common States and Hamiltonians for ObseRvable Estimation Benchmark) that assesses the performance of these methods against a set of common molecular Hamiltonians and common states encountered during the runtime of hybrid quantum-classical algorithms. In CSHOREBench, we account for resource utilization of a quantum computer through measurements of a prepared state, and a classical computer through computational runtime spent in proposing measurements and classical post-processing of acquired measurement outcomes. We apply CSHOREBench considering a variety of measurement methods on Hamiltonians of size up to 16 qubits. Our discussion is aided by using the framework of decision diagrams which provides an efficient data structure for various randomized methods and illustrate how to derandomize distributions on decision diagrams. In numerical simulations, we find that the methods of decision diagrams and derandomization are the most preferable. In experiments on IBM quantum devices against small molecules, we observe that decision diagrams reduces the number of measurements made by classical shadows by more than 80%, that made by locally biased classical shadows by around 57%, and consistently require fewer quantum measurements along with lower classical computational runtime than derandomization. Furthermore, CSHOREBench is empirically efficient to run when considering states of random quantum ansatz with fixed depth.

  • 7 authors
·
Dec 12, 2023

Measuring the Stability Assumption Behind Action Chunking

Action chunking improves the performance of policies learned by behavioural cloning, and several mechanisms have been proposed to explain why, including temporal consistency, horizon reduction, representation learning, and reduced error compounding. We instead study what happens to an action error once it enters the system. At each state, we inject a small action error and measure how fast it grows or shrinks under two execution regimes: open-loop, where the rest of the chunk is replayed without replanning, and closed-loop, where the policy replans after the perturbation. The fitted rate labels each state as contracting, expanding, or unresolved. Across twelve manipulation tasks from three benchmark suites, we find that confidently stable states are rare, while error amplification is common among states whose propagation rate can be resolved. We further find that the measured propagation rate depends strongly on the fitting horizon: amplification is typically front-loaded, so short windows can overestimate longer-horizon propagation. Finally, we train predictors on these labels and find that a state's open-loop regime can be recovered from camera frames and proprioception alone, while its closed-loop propagation is only partially recoverable because it also depends on how the policy acts after the perturbation. These results suggest that error-compounding arguments alone do not provide a complete account of action chunking: neither passive open-loop dynamics nor policy replanning consistently contracts an injected error, and replanning rarely turns open-loop amplification into confident contraction. This suggests that closed-loop reactivity should be trained explicitly, using perturbation- and tree-coverage-oriented training to expose policies to deviations they must recover from, rather than expected to emerge reliably from standard imitation learning.

  • 1 authors
·
Sep 30

Equivariant Neural Primal-Dual Assignment for Maximum Common Edge Subgraphs

Maximum common edge subgraph (MCES) matching finds a partial vertex correspondence between two labeled graphs that preserves as many labeled edges as possible. Molecular similarity search requires matching many graph pairs, making the cost of repeated queries important. The strongest baseline attains accurate MCES solutions but trains a separate network for each pair. We introduce Equivariant Neural Primal-Dual Assignment (ENPDA), which learns a shared matching policy and applies it to new pairs without further training, answering queries roughly three orders of magnitude faster and recovering its training cost after a few dozen queries. The policy recomputes exact objective marginals for candidate matches and learns corrections and step sizes that update their scores. Target prices respond to competition when several source vertices favor the same target. Four update rounds and a Hungarian projection produce a partial one-to-one matching. We prove per-pair guarantees that hold for any network parameters. In exact arithmetic, reordering either graph permutes the assignment and price states, the projected matching is one-to-one, and repaired prices give a valid MCES upper bound. Subtracting the preserved-edge count bounds the optimality gap; combined with structural caps, these certificates prove global optimality for 60 of 291 native test pairs. On three molecular benchmarks with disjoint train/validation/test splits, ENPDA improves over an analytic counterpart with the same update and projection budget by 7.4-8.6 accuracy points; after one second of refinement search, 2.5-3 points of the gain remain. Transferred without fine-tuning to edge-deletion tasks from social and protein graphs, the policy gains 9.1-17.6 points over the analytic counterpart. When output matchings must keep aromatic rings intact, ENPDA recovers more reference bonds than the baselines on all three datasets.

  • 6 authors
·
Sep 25

Accurate generation of chemical reaction transition states by conditional flow matching

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.

  • 3 authors
·
Jul 14, 2025

LLM-based Embeddings: Attention Values Encode Sentence Semantics Better Than Hidden States

Sentence representations are foundational to many Natural Language Processing (NLP) applications. While recent methods leverage Large Language Models (LLMs) to derive sentence representations, most rely on final-layer hidden states, which are optimized for next-token prediction and thus often fail to capture global, sentence-level semantics. This paper introduces a novel perspective, demonstrating that attention value vectors capture sentence semantics more effectively than hidden states. We propose Value Aggregation (VA), a simple method that pools token values across multiple layers and token indices. In a training-free setting, VA outperforms other LLM-based embeddings, even matches or surpasses the ensemble-based MetaEOL. Furthermore, we demonstrate that when paired with suitable prompts, the layer attention outputs can be interpreted as aligned weighted value vectors. Specifically, the attention scores of the last token function as the weights, while the output projection matrix (W_O) aligns these weighted value vectors with the common space of the LLM residual stream. This refined method, termed Aligned Weighted VA (AlignedWVA), achieves state-of-the-art performance among training-free LLM-based embeddings, outperforming the high-cost MetaEOL by a substantial margin. Finally, we highlight the potential of obtaining strong LLM embedding models through fine-tuning Value Aggregation.

  • 6 authors
·
Jun 10

GaLore: Memory-Efficient LLM Training by Gradient Low-Rank Projection

Training Large Language Models (LLMs) presents significant memory challenges, predominantly due to the growing size of weights and optimizer states. Common memory-reduction approaches, such as low-rank adaptation (LoRA), add a trainable low-rank matrix to the frozen pre-trained weight in each layer, reducing trainable parameters and optimizer states. However, such approaches typically underperform training with full-rank weights in both pre-training and fine-tuning stages since they limit the parameter search to a low-rank subspace and alter the training dynamics, and further, may require full-rank warm start. In this work, we propose Gradient Low-Rank Projection (GaLore), a training strategy that allows full-parameter learning but is more memory-efficient than common low-rank adaptation methods such as LoRA. Our approach reduces memory usage by up to 65.5% in optimizer states while maintaining both efficiency and performance for pre-training on LLaMA 1B and 7B architectures with C4 dataset with up to 19.7B tokens, and on fine-tuning RoBERTa on GLUE tasks. Our 8-bit GaLore further reduces optimizer memory by up to 82.5% and total training memory by 63.3%, compared to a BF16 baseline. Notably, we demonstrate, for the first time, the feasibility of pre-training a 7B model on consumer GPUs with 24GB memory (e.g., NVIDIA RTX 4090) without model parallel, checkpointing, or offloading strategies.

  • 6 authors
·
Mar 6, 2024 15

FastJEV: Understanding Redundancy for Compact JEV Inference

JEV models make multimodal decisions by directly scoring candidates. Although the common context is encoded once, candidate evaluation can still repeat matching token histories, duplicate inference states, and execute the full backbone. In this paper, we study these sources of redundancy and present FastJEV for compact candidate evaluation. We jointly organize history reuse and state storage, since sharing computation requires preserving states for later branches. We first introduce shared context anchoring to reuse recurrent initial states and omit unused final recurrent caches. We extend this reuse through candidate prefix sharing, retaining the intermediate states needed by subsequent branches. To further reduce the depth of these paths, we apply decision guided pruning based on relative score changes measured on a small unlabeled set. Our method retains full context encoding and all candidates without additional training. We evaluate FastJEV across three OmniJev model sizes on five public benchmarks and reconstructed LIBERO-10 offline questions. At the selected pruning budgets, the complete method reduces candidate depth by 43.75% to 45.83%, while retaining 93.66% to 97.52% of the original task scores on average across the six evaluation sets. Through controlled experiments, we show how candidate overlap and branching structure affect the execution cost of history reuse. In our implementation, candidate prefix sharing can reduce repeated computation while increasing latency. These findings motivate designing sharing granularity and execution schedules together for efficient JEV inference.

  • 8 authors
·
Oct 7

CardioState-JEPA: Delay-Aware Cross-Modal Learning of a Shared Cardiac Representation

Electrocardiography (ECG), photoplethysmography (PPG), and phonocardiography (PCG) provide complementary views of the same cardiac cycle, yet existing cardiac foundation models are trained for a single sensing modality, leaving the shared physiology across sensors unexploited. We introduce CardioState-JEPA, a cardiac foundation model to learn a single shared representation jointly across ECG, PPG, and PCG, built on a physiology-aware joint-embedding predictive architecture. The model maps heterogeneous waveforms into a common token space, processes them with a single shared Transformer encoder, and learns by predicting masked latent cardiac states, placing the pretraining target on shared physiology rather than sensor-specific waveform appearance. To handle the temporal offsets between electrical, mechanical, and hemodynamic events, cross-modal prediction uses a learned delay aligner that matches signals at the corresponding cardiac time. Because synchronized multi-sensor recordings are scarce, CardioState-JEPA first learns within-modality structure from abundant unimodal data and then uses paired data to align modalities in latent cardiac time. Evaluated as a frozen encoder across 25 downstream tasks spanning ECG, PPG, and PCG, our encoder improves average PPG classification by 8.2 AUROC points, PCG murmur detection by 18.8 AUROC points, and ECG classification by 15.5 AUROC points over the best self-supervised signal baseline and matches or exceeds cardiac models trained with privileged clinical text or supervised labels on several ECG benchmarks. These results establish that heterogeneous cardiac signals can mutually supervise a single foundation model of cardiac physiology.

  • 6 authors
·
Aug 12 2

Observing the Rosensweig instability of a quantum ferrofluid

Ferrofluids show unusual hydrodynamic effects due to the magnetic nature of their constituents. For increasing magnetization a classical ferrofluid undergoes a Rosensweig instability and creates self-organized ordered surface structures or droplet crystals. A Bose-Einstein condensate with strong dipolar interactions is a quantum ferrofluid that also shows superfluidity. The field of dipolar quantum gases is motivated by the search for new phases that break continuous symmetries. The simultaneous breaking of continuous symmetries like the phase invariance for the superfluid state and the translational symmetry for a crystal provides the basis of novel states of matter. However, interaction-induced crystallization in a superfluid has not been observed. Here we use in situ imaging to directly observe the spontaneous transition from an unstructured superfluid to an ordered arrangement of droplets in an atomic dysprosium Bose-Einstein condensate. By utilizing a Feshbach resonance to control the interparticle interactions, we induce a finite-wavelength instability and observe discrete droplets in a triangular structure, growing with increasing atom number. We find that these states are surprisingly long-lived and measure a hysteretic behaviour, which is typical for a crystallization process and in close analogy to the Rosensweig instability. Our system can show both superfluidity and, as shown here, spontaneous translational symmetry breaking. The presented observations do not probe superfluidity in the structured states, but if the droplets establish a common phase via weak links, this system is a very good candidate for a supersolid ground state.

  • 7 authors
·
Aug 20, 2015

GeoLatent: Geometry-Guided Latent Structuring with Routed Optimization for 3D Reasoning

Despite progress in vision-language models, 3D spatial reasoning from 2D images remains challenging. Text-based methods describe intermediate geometry with discrete tokens, limiting fidelity for continuous spatial relations. Continuous latents offer richer representations, but a single latent type does not explicitly separate the cues needed across spatial tasks. Decomposed spatial latents address this by representing position, direction, and global geometry separately under geometric supervision. Yet the geometry representation can still collapse toward one dominant direction, and unrestricted attention can leave the latents underused during answer learning. We introduce GeoLatent, combining Common--Residual Geometry Alignment (CR-GEO) with routed optimization to structure the geometry states while promoting latent-mediated answer learning. CR-GEO separates shared from residual teacher geometry; routed optimization jointly trains geometry and language, temporarily directs visual answer learning through the latents, and restores full attention with geometry supervision. In controlled comparisons, CR-GEO raises geometry effective rank from 1.00 to 3.87, while blocking latent readout at the bottleneck lowers direction accuracy from 89.1% to 25.8% on 128 fixed questions. After recovery, the differentiated geometry representation and latent-mediated visual route remain available alongside direct image access. GeoLatent achieves 73.0% on SPAR-Bench and 72.1% on SPBench, outperforming previously reported methods on both.

  • 8 authors
·
Oct 1

Community Research Earth Digital Intelligence Twin (CREDIT)

Recent advancements in artificial intelligence (AI) for numerical weather prediction (NWP) have significantly transformed atmospheric modeling. AI NWP models outperform traditional physics-based systems, such as the Integrated Forecast System (IFS), across several global metrics while requiring fewer computational resources. However, existing AI NWP models face limitations related to training datasets and timestep choices, often resulting in artifacts that reduce model performance. To address these challenges, we introduce the Community Research Earth Digital Intelligence Twin (CREDIT) framework, developed at NSF NCAR. CREDIT provides a flexible, scalable, and user-friendly platform for training and deploying AI-based atmospheric models on high-performance computing systems. It offers an end-to-end pipeline for data preprocessing, model training, and evaluation, democratizing access to advanced AI NWP capabilities. We demonstrate CREDIT's potential through WXFormer, a novel deterministic vision transformer designed to predict atmospheric states autoregressively, addressing common AI NWP issues like compounding error growth with techniques such as spectral normalization, padding, and multi-step training. Additionally, to illustrate CREDIT's flexibility and state-of-the-art model comparisons, we train the FUXI architecture within this framework. Our findings show that both FUXI and WXFormer, trained on six-hourly ERA5 hybrid sigma-pressure levels, generally outperform IFS HRES in 10-day forecasts, offering potential improvements in efficiency and forecast accuracy. CREDIT's modular design enables researchers to explore various models, datasets, and training configurations, fostering innovation within the scientific community.

  • 10 authors
·
Nov 8, 2024

Presenting an extensive lab- and field-image dataset of crops and weeds for computer vision tasks in agriculture

We present two large datasets of labelled plant-images that are suited towards the training of machine learning and computer vision models. The first dataset encompasses as the day of writing over 1.2 million images of indoor-grown crops and weeds common to the Canadian Prairies and many US states. The second dataset consists of over 540,000 images of plants imaged in farmland. All indoor plant images are labelled by species and we provide rich etadata on the level of individual images. This comprehensive database allows to filter the datasets under user-defined specifications such as for example the crop-type or the age of the plant. Furthermore, the indoor dataset contains images of plants taken from a wide variety of angles, including profile shots, top-down shots, and angled perspectives. The images taken from plants in fields are all from a top-down perspective and contain usually multiple plants per image. For these images metadata is also available. In this paper we describe both datasets' characteristics with respect to plant variety, plant age, and number of images. We further introduce an open-access sample of the indoor-dataset that contains 1,000 images of each species covered in our dataset. These, in total 14,000 images, had been selected, such that they form a representative sample with respect to plant age and ndividual plants per species. This sample serves as a quick entry point for new users to the dataset, allowing them to explore the data on a small scale and find the parameters of data most useful for their application without having to deal with hundreds of thousands of individual images.

  • 6 authors
·
Aug 12, 2021

Geometry, Not Statistics: SaluNet for Normalization-Free CNNs and Transformers

Normalization stabilizes deep networks by adapting intermediate representations through prescribed centering and scaling rules. We investigate the complementary principle: leave representations in their original coordinates and adapt the geometry of the pointwise operator instead. Motivated by controlled evidence that Batch Normalization changes the learning dynamics of parametric activations, we introduce the Saturated Adaptive Linear Unit (SALU), a smooth bounded operator with two learned scalars per layer. A bijective reparameterization exposes its saturation amplitude S, transition width W, and central gain S/W. These coordinates control the bounded forward amplitude and distribute backward sensitivity over the input domain. In a homogeneous mean-field model, forward variance and backward gradient propagation share the normalized coordinate v/W^2, where v denotes the activation variance, while obeying distinct stability conditions. We reuse the same primitive to construct the SWALU and GALU adaptive gates and define SaluNet by replacing BN or LN with SALU and conventional activations with SALU-based gates. On CIFAR-100, controlled ResNet-18 experiments show that the complete SALU+SWALU construction outperforms its isolated substitutions. Additional experiments demonstrate trainability down to batch size one, while checkpoint-level representation analysis reveals a broader late-stage spectrum than in the matched BN+ReLU model. ImageNet-1K experiments further demonstrate scalability to ResNet-50 and ViT-B/16, including ViT-B/16 training with an effective batch size of 128. Together, these results support learnable pointwise geometry as a common statistics-free mechanism for signal stabilization and adaptive gating across convolutional networks and vision Transformers.

  • 1 authors
·
Oct 30

Information-Time Proximal Policy Optimization

RLVR has substantially improved the reasoning capabilities of LLMs. However, existing methods typically parameterize temporal progression in the Markov Decision Process by token-by-token generation, despite the highly non-uniform information flow along autoregressive trajectories. In this paper, we propose InfoPPO, which reparameterizes temporal progression using information density rather than raw token count. This reparameterization induces a common state-dependent structure for both temporal credit propagation and policy updates. InfoPPO restores the effectiveness of non-trivial discounting in long-horizon reasoning, retaining effective-horizon contraction while avoiding excessive attenuation of terminal supervision over long token sequences. Moreover, the information-time policy-improvement analysis naturally leads to a state-dependent update constraint, which we implement through adaptive clipping. By adapting the clipping threshold at each token position to the information density of its corresponding state, this mechanism enables more targeted policy updates while preserving proximal control. Theoretically, we extend performance-difference and policy-improvement analyses to the information-time MDP, deriving a policy-improvement lower bound when policy changes are regulated by information density. We further connect the general information-time analysis to practical LLM policy optimization by relating state-wise information density to local policy movement, while also providing theoretical grounding for the adaptive update mechanism. Experiments on Qwen3 models demonstrate consistent gains over competitive baselines across five challenging competition-style mathematical reasoning benchmarks. InfoPPO also maintains stable accuracy and response length across non-trivial discount settings under which token-time PPO deteriorates.

  • 12 authors
·
Sep 20

Continual evaluation for lifelong learning: Identifying the stability gap

Time-dependent data-generating distributions have proven to be difficult for gradient-based training of neural networks, as the greedy updates result in catastrophic forgetting of previously learned knowledge. Despite the progress in the field of continual learning to overcome this forgetting, we show that a set of common state-of-the-art methods still suffers from substantial forgetting upon starting to learn new tasks, except that this forgetting is temporary and followed by a phase of performance recovery. We refer to this intriguing but potentially problematic phenomenon as the stability gap. The stability gap had likely remained under the radar due to standard practice in the field of evaluating continual learning models only after each task. Instead, we establish a framework for continual evaluation that uses per-iteration evaluation and we define a new set of metrics to quantify worst-case performance. Empirically we show that experience replay, constraint-based replay, knowledge-distillation, and parameter regularization methods are all prone to the stability gap; and that the stability gap can be observed in class-, task-, and domain-incremental learning benchmarks. Additionally, a controlled experiment shows that the stability gap increases when tasks are more dissimilar. Finally, by disentangling gradients into plasticity and stability components, we propose a conceptual explanation for the stability gap.

  • 3 authors
·
May 26, 2022

InternW0-$Δ$: A World Action Model Bridging Predictive Dynamics and Actions with 20K+ Hours of Open Data

World Action Models (WAMs) jointly model visual dynamics and action generation for generalist robot manipulation. A central challenge is to integrate priors from large-scale pretrained models---including visual dynamics, scene semantics, geometry, and motion---into a unified framework for robot action generation. We introduce InternW0-Δ, a unified WAM pretrained on a heterogeneous corpus that outperforms prior methods across simulation benchmarks and real-robot platforms. InternW0-Δ combines pretrained visual dynamics, scene-level semantics, 4D geometric and motion priors, and action generation within a Mixture-of-Transformers (MoT) framework. A pretrained video expert and an action expert interact under semantic guidance from a frozen VLM, while a pretrained 4D foundation model injects geometric and motion priors through training-only distillation. We further introduce Causal Imprint, which learns future-relevant scene changes from training-only future supervision and provides predictive representations directly to the action expert without future-video rollout at inference. For large-scale joint training, we construct a heterogeneous corpus of robot demonstrations, UMI data, egocentric human demonstrations, and Ego2Robot data, curated and aligned under a common state-action representation. The resulting corpus contains over 20K hours of processed training data, to our knowledge the largest open-source corpus of its kind. We pretrain InternW0-Δ on this corpus and demonstrate strong performance across simulation benchmarks and real-robot platforms. We will open source the training code, model weights, infrastructure, data-processing pipeline, and processed data where licenses permit. Project page: https://internrobotics.github.io/InternW0-Delta/

  • 48 authors
·
Sep 24 2

The World as Viewed by 136 Countries: An Open, Curated, Annotated, and Multilingual Dataset of 118 Million State Media Articles

State media outlets often project their governments' narratives to target both domestic and foreign audiences. Because this content is plentiful and free to access, it appears widely in the web corpora that large language models (LLMs) are trained on and that retrieval systems draw from. However, the prevalence of state media in these corpora and its potential influence on LLM outputs remain largely unexplored. In this paper, we introduce WorldStateMedia, an open dataset of 118 million state media articles from 136 countries in 114 languages. We extract these articles from existing pretraining corpora and annotate each outlet with level of state control from State Media Monitor. Using WorldStateMedia to audit these corpora, we find that, in English web crawls, the share of state media pages from editorially controlled (vs. independent) outlets rose from 39% in 2013 to 93% in 2025. In several low-resource languages, state media make up a substantial share of all web data, such as 17.8% for Uyghur and 7.8% for Belarusian. To characterize the differing narratives of news outlets, we compare Russian and Ukrainian state media in English and in their native languages, revealing asymmetric topical focus and opposing framings of contested issues such as Crimea. Furthermore, in a retrieval-augmented generation (RAG) experiment on territorial disputes, retrieving a country's state media shifts model answers toward that country's claims, most strongly for English-language (foreign-targeted) media. We release WorldStateMedia to support multilingual, cross-national insights on state media at https://huggingface.co/collections/manestay/worldstatemedia

  • 9 authors
·
Oct 17