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01.
arXiv (CS.CL) 2026-06-16

Sycophancy as Material Failure under Pushback Loading: A Multi-Axis Characterization Across Three Loading Cases and up to Seventeen Material Charges

Sycophancy in LLMs is documented across 70+ papers, but expert agreement on construct boundaries remains low (ICC=.184; Ye et al., 2026). The construct fragments because behavioral classification depends on which surface form is privileged. We adopt a materials-science framing: conversation as test specimen under load, LLM-model as material charge, pushback as progressive load, stance-flip as material failure. We characterize this failure across three loading cases (debate n=1000; false-presuppositions n=3400; ethical-setting n=3400; 10-17 material charges per case; 7800 specimens total) using 14 turn-level axis-measurements spanning velocity, damage accumulation, frame-drift, brittleness, and direction stability, plus three speaker-resolved axes from an independent pipeline. The measurements are Hooke-coupled ($\sigma = E \cdot \varepsilon$ analog) and reproduce across loading cases with effects up to $|r_{rb}| = 0.35$ on debate; the sign structure adds a second pattern: the ethical-setting case inverts the velocity and accumulation blocks. Variance composition partitions into two profiles: debate is charge-dominated (brittle-fracture-like: the material grade decides), false-presuppositions and ethical-setting are topic-dominated (creep-like: the load decides); the ratios (2.03 vs 0.13/0.17) are estimator-dependent, for debate even in direction. Cross-judge reliability (GPT-4o vs Haiku 4.5) shows debate scoring is judge-robust (Cohen's $\kappa = 0.88$) while false-presupposition scoring is judge-sensitive ($\kappa = 0.36$) – a caveat single-judge benchmarks must report. This is the methodological move Ye et al.'s diagnosis calls for: a multi-axis characterization that does not depend on which surface form of the construct one privileges.

02.
arXiv (quant-ph) 2026-06-15

Efimov Effect in Ultracold Microwave-Shielded Polar Molecules

arXiv:2602.21433v2 Announce Type: replace-cross Abstract: A quantum-mechanical description is presented for the three-body physics of shielded dipolar molecules, including a prediction of observable Efimov physics. Despite the anisotropic and long-range nature of the interaction, shielding enables a regime in which universality emerges already at the two-body level and extends to the three-body sector, where Efimov physics emerges. On the negative side of the scattering-length resonance, computed trimer binding energies display the characteristic scaling expected for Efimov resonances. Finally, the sudden approximation can be used to create trimer bound states, starting from positive energy trap states as a way to create or detect these molecular trimers. Moreover, the three-body parameter expressed in dipolar units is found to be universal.

03.
arXiv (CS.LG) 2026-06-15

Shuttling Compiler for Trapped-Ion Quantum Computers Based on Large Language Models

arXiv:2512.18021v3 Announce Type: replace-cross Abstract: We present the first shuttling compiler based on large language models (LLMs) for trapped-ion quantum computers, where qubits are shuttled between segments for gate execution and qubit storage. We fine-tune pre-trained LLMs on examples from linear and branched one-dimensional shuttling architectures. Thus, we obtain a layout-independent compilation strategy that learns the required shuttling operations directly from data. Using benchmark circuits with up to 16 qubits, such fine-tuned LLMs can now generate valid schedules for shuttling architectures. Notably, we also obtain a valid schedule for a previously unseen four-way junction layout. This demonstrates that trained LLMs can generalize to layouts not encountered during training. For various architectures, LLM-based schedules improve upon state-of-the-art baseline compiler results, reducing the shuttling effort by up to 15%.

04.
arXiv (CS.AI) 2026-06-18

Practical Anonymous Two-Party Gradient Boosting Decision Tree

arXiv:2605.26903v2 Announce Type: replace-cross Abstract: Structured data is well handled by gradient-boosted decision trees (GBDT), which are usually trained on vertically partitioned features across mutually distrustful parties. High speed and interpretability make GBDTs popular in finance and healthcare, where neural networks may fall short. Enabling secure computation for GBDTs poses unique challenges, requiring secure record alignment for comparison. Relying on private set intersection (PSI) is a de facto approach. Mistaking PSI for a safety measure actually exposes which record identifiers (IDs) are shared between the datasets. Although circuit-PSI could help, it is costly for generic uses. New ideas are needed to efficiently train in a "dark forest". Aiming to hide the IDs, we initiate the study of anonymous GBDT training on split data held by two parties. Dual circuit-PSI in our design lets the parties alternate as receiver to run pick-then-sum over local features. Via oblivious programmable pseudorandom functions, we propagate circuit-PSI outputs as shared state across runs. Avoiding universal alignment, we resolve the neglected dilemma that ID hiding incurs a cost that scales with domain size. Next, we halve the cost of ciphertext packing used to convert single-instruction multiple-data homomorphic encryption from (ring) learning with errors in prior secure GBDT (Usenix Security' 23) and related secure machine-learning computations. Comparative experiments show our protocol remains competitive with leaky approaches in efficiency. Enabling ID-hiding aggregation, our techniques can extend to other vertically partitioned analytics.

05.
arXiv (CS.CV) 2026-06-17

Root-Selecting Fixed-Point Inversion for Rectified Flows via Trajectory Straightness

Finding the initial noise that generates a given data sample, known as inversion, is a key component for downstream applications such as training-free image editing. Existing fixed-point inversion methods improve inversion accuracy by formulating each inversion step as a fixed-point problem, but they lack a principled mechanism for selecting among multiple fixed-point solutions that can arise in practice. We observe that different selections induce different inversion trajectories, leading to substantial variation in reconstruction and editing quality. For rectified flows, we further find that this variation is closely associated with trajectory straightness, motivating straightness as a principled selection criterion. We propose SelFix, a fixed-point inversion method that selects fixed-point solutions inducing straighter inverse trajectories while retaining convergence to an exact inverse root under standard local assumptions. Experiments on FLUX.1-dev and PIE-Bench show that SelFix improves fixed-point inversion, achieving stronger real-image reconstruction and better source-preserving prompt-based editing than prior inversion baselines. The code is available at https://github.com/seminkim/selfix.

06.
bioRxiv (Bioinfo) 2026-06-16

scIsoAgent enables autonomous isoform-resolved characterization and sequence-informed interpretation of long-read single-cell transcriptomes

Alternative isoform usage can alter gene function independently of total gene expression, creating a need to resolve transcript isoforms at single-cell resolution. Long-read single-cell RNA sequencing meets this need by linking cellular identity to transcript isoforms and sequence-level features. Realizing its full biological value requires reproducible workflows that connect specialized long-read analysis with biological interpretation. Existing large language model (LLM)-based biomedical agents support general omics analysis, but are not designed for isoform-resolved long-read single-cell workflows. Here, we present scIsoAgent, an autonomous LLM-powered scientific agent for long-read single-cell RNA-seq analysis. scIsoAgent turns heterogeneous long-read single-cell inputs into traceable isoform-resolved workflows, using stage-aware planning and persistent computational context to support both execution and interpretation. Across complementary evaluations, this design improved the continuity from analysis planning to executable, interactive workflows compared with general-purpose LLM baselines. In real-data reanalysis, scIsoAgent recovered major findings from published long-read single-cell resources and extended a representative differential transcript usage event into a sequence-informed functional hypothesis. By linking full-length isoform sequences with model-inferred transcript properties, scIsoAgent connects observed isoform usage with potential sequence-level functional consequences. These results demonstrate that autonomous scientific agents can transform fragmented long-read single-cell analysis into coherent, reproducible workflows for isoform-resolved discovery and biological interpretation.

07.
arXiv (quant-ph) 2026-06-12

Improving Variational Counterdiabatic Driving with Weighted Actions and Computer Algebra

arXiv:2505.18367v4 Announce Type: replace Abstract: Variational counterdiabatic (CD) driving is a disciplined and widely used method to robustly control quantum many-body systems by mimicking adiabatic processes with high fidelity and reduced duration. Central to this technique is a universal structure of the adiabatic gauge potential (AGP) over a parameterized Hamiltonian. Here, we reveal that introducing a new degree of freedom into the theory of the AGP can significantly improve variational CD driving. Specifically, we find that the algebraic characterization of the AGP is not unique, and we exploit this nonuniqueness to develop the weighted variational method for deriving a refined driving protocol. This approach extends the conventional method in two aspects: it assigns customized weights to matrix elements relevant to specific problems, and it effectively incorporates nonlocal information into local driving coefficients. We also develop an efficient numerical algorithm to compute the refined driving protocol using computer algebra. Our framework is broadly applicable and, in principle, it can replace any previous use of variational CD driving. We demonstrate its practicality by applying it to adiabatic evolution along the ground state of a parameterized Hamiltonian. This proposal outperforms the conventional method in terms of fidelity, as confirmed by extensive numerical simulations on quantum Ising models.

08.
arXiv (CS.AI) 2026-06-17

Discrete Autoregressive Transformer for Generative Mechanism Synthesis

arXiv:2606.17409v1 Announce Type: cross Abstract: Planar path synthesis requires mechanisms whose coupler curves match a prescribed trajectory; the mapping from curve to linkage is inherently one-to-many across four-, six-, and eight-bar topologies. We address this design problem with simulation-grounded evaluation on a curated corpus of over one million mechanisms, reporting Chamfer distance and dynamic time warping after forward kinematics and geometric alignment. We formulate synthesis as conditional autoregressive sequence modeling: joint coordinates are uniformly quantized to tokens and generated by a decoder-only transformer with a variational-autoencoder (VAE) latent of the target curve and an explicit mechanism-type token. Training combines token cross-entropy with a Gaussian-smoothed bin auxiliary loss that respects ordinal structure among bins. At inference, a bounded latent-noise schedule decodes all mechanism types at each noise level; we retain the top five candidates by geometric error, yielding diverse accurate families without dataset lookup. On held-out tests, aggregate mean Chamfer distance is $0.0132$ and mean dynamic time warping is $0.153$; a latent $k$-nearest-neighbor baseline that conditions on training-set neighbor latents in VAE space achieves matched-topology mean Chamfer distance $0.0071$ and mean dynamic time warping $0.117$ using the same decoder.

09.
arXiv (CS.CL) 2026-06-16

Fast When, Careful Who: Dual-Process Multiparty Turn-Taking with Diffusion Augmentation

Reliable turn-taking is essential for spoken dialogue systems. However, most existing methods are designed for two-speaker interaction and struggle with realistic multiparty audio containing overlap and rapid speaker changes. We study multiparty turn-taking on the VoxConverse dataset and propose an audio-only two-stage pipeline that separates when to trigger a turn boundary from whether the floor is actually transferring. A fast trigger scans the audio and proposes candidate end-of-turn times, while a lightweight verifier runs only at those times to decide \textsc{Hold} or \textsc{Shift} and support next-speaker prediction. We report results in the full multiparty setting and a controlled dyadic top-2 projection for comparability. We also investigate diffusion-based, label-preserving background-audio mixing as a data augmentation strategy. Results show improved shift detection over a baseline, with further improvements from diffusion augmentation.

10.
arXiv (CS.LG) 2026-06-25

Efficient Adaptive Data Acquisition via Pretrained Belief Representations

arXiv:2606.25197v1 Announce Type: new Abstract: Learning effective policies for adaptive data acquisition remains challenging: posterior-based methods rely on surrogate models and posterior approximations that can be misspecified or biased, while direct policy-learning methods map from historical observations and fail to exploit available model representations, making learning harder. We introduce policy learning with belief representations (POLAR), based on the insight that optimal data acquisition depends on the observation history only through a sufficient belief state. Specifically, POLAR decouples representation learning from policy learning by leveraging pretrained predictive foundation models as belief-state encoders, training a policy head on top of their representations. This yields a simple, unified amortised policy learning framework for Bayesian experimental design, Bayesian optimisation, and active learning, differing only in the task-specific utility used to train the policy. Empirically, we find that POLAR outperforms state-of-the-art amortised methods across diverse tasks while requiring far fewer training samples, demonstrating a significant step in the scalability and efficiency of amortised data acquisition.

11.
arXiv (math.PR) 2026-06-16

Plateau Gaps of Poisson Correctors Encode Metastable Reaction Rates

arXiv:2606.14789v1 Announce Type: cross Abstract: Metastable reaction rates are commonly inferred from transition-state fluxes, mean first-passage times, or fitted kinetic models. We show that they are directly encoded in the plateau gap of an occupation-time Poisson corrector. For a centered basin-occupation observable, the Poisson corrector develops metastable plateaus in the reactant and product basins, and their separation determines the forward and backward transition rates. This construction requires only the generator, stationary measure, and metastable partition, and therefore does not rely on a predefined transition-state surface. In overdamped and underdamped double-well dynamics, the plateau-gap rate recovers the Kramers, Grote-Hynes, and Pollak-Grabert-Hänggi hierarchy. The same corrector-martingale decomposition yields a reactive-noise density, revealing where stochastic forcing contributes to transitions in configuration or phase space. Thus, reaction rates and their fluctuation sources emerge from a single corrector field.

12.
arXiv (CS.AI) 2026-06-16

MedAI: Evaluating TxAgent's Therapeutic Agentic Reasoning in the NeurIPS CURE-Bench Competition

arXiv:2512.11682v2 Announce Type: replace Abstract: Therapeutic decision-making in clinical medicine constitutes a high-stakes domain in which AI guidance interacts with complex interactions among patient characteristics, disease processes, and pharmacological agents. Tasks such as drug recommendation, treatment planning, and adverse-effect prediction demand robust, multi-step reasoning grounded in reliable biomedical knowledge. Agentic AI methods, exemplified by TxAgent, address these challenges through iterative retrieval-augmented generation (RAG). TxAgent employs a fine-tuned Llama-3.1-8B model that dynamically generates and executes function calls to a unified biomedical tool suite (ToolUniverse), integrating FDA Drug API, OpenTargets, and Monarch resources to ensure access to current therapeutic information. In contrast to general-purpose RAG systems, medical applications impose stringent safety constraints, rendering the accuracy of both the reasoning trace and the sequence of tool invocations critical. These considerations motivate evaluation protocols treating token-level reasoning and tool-usage behaviors as explicit supervision signals. This work presents insights derived from our participation in the CURE-Bench NeurIPS 2025 Challenge, which benchmarks therapeutic-reasoning systems using metrics that assess correctness, tool utilization, and reasoning quality. We analyze how retrieval quality for function (tool) calls influences overall model performance and demonstrate performance gains achieved through improved tool-retrieval strategies. Our work was awarded the Excellence Award in Open Science. Complete information can be found at https://curebench.ai/.

13.
arXiv (CS.LG) 2026-06-16

Enhancing Physics-Informed Neural Networks Through Feature Engineering

arXiv:2502.07209v4 Announce Type: replace Abstract: Physics-Informed Neural Networks (PINNs) seek to solve partial differential equations (PDEs) with deep learning. Mainstream approaches that deploy fully-connected multi-layer deep learning architectures require prolonged training to achieve even moderate accuracy, while recent work on feature engineering allows higher accuracy and faster convergence. This paper introduces SAFE-NET, a Single-layered Adaptive Feature Engineering NETwork that achieves orders-of-magnitude lower errors with far fewer parameters than baseline feature engineering methods. SAFE-NET returns to basic ideas in machine learning, using Fourier features, a simplified single hidden layer network architecture, and an effective optimizer that improves the conditioning of the PINN optimization problem. Numerical results show that SAFE-NET converges faster and typically outperforms deeper networks and more complex architectures. It consistently uses fewer parameters – on average, 65% fewer than the competing feature engineering methods – while achieving comparable accuracy in less than 30% of the training epochs. Moreover, each SAFE-NET epoch is 95% faster than those of competing feature engineering approaches. These findings challenge the prevailing belief that modern PINNs effectively learn features in these scientific applications and highlight the efficiency gains possible through feature engineering.

14.
arXiv (CS.AI) 2026-06-24

Abstractions of Queries in Ontology-Based Data Access

arXiv:2606.24618v1 Announce Type: new Abstract: In ontology-based data access (OBDA), multiple data sources are integrated via mappings to an ontology. We consider an OBDA setting based on existential rules and the certain answer semantics. We address the recent issue of query abstraction, which consists of abstracting data queries by translating them to the ontology layer. Since a perfect abstraction may not exist, the notions of minimally complete and maximally sound abstractions have been introduced. We study abstractions within an extension of UCQs with a limited form of inequality and a special predicate marking database constants. While this extension does not lead to an increased complexity of the problems of interest, it is able to express minimally complete abstractions, hence perfect abstractions when they exist. We also characterize maximally sound abstractions by making a new connection with the notion of maximum recovery stemming from data exchange.

15.
arXiv (CS.LG) 2026-06-19

Reinforcement Twinning for Hybrid Control of Flapping-Wing Drones

arXiv:2505.18201v2 Announce Type: replace-cross Abstract: Controlling flapping-wing drones requires controllers that handle time-varying, nonlinear, underactuated dynamics from incomplete, noisy sensor data. Recent advances in artificial intelligence (AI), particularly reinforcement learning (RL), have opened new perspectives for addressing such complex control problems through data-driven policy optimization from interaction with the environment. Yet purely data-driven methods are sample-inefficient, demanding extensive, sometimes unsafe exploration, especially without guiding physical models. This motivates hybrid AI-physics frameworks. This article proposes a hybrid model-free/model-based flight-control approach using the reinforcement twinning algorithm. The model-based (MB) component uses an adjoint formulation and an adaptive digital twin continuously identified from live trajectories; the model-free (MF) component uses RL. The two agents share knowledge via transfer learning, imitation learning, and shared experience between the real environment and the digital twin, coordinated by a policy referee that selects which agent acts in reality based on digital-twin performance and a real-to-virtual consistency ratio. The framework is evaluated for the longitudinal control of a flapping-wing drone, modelled as a nonlinear time-varying system driven by quasi-steady aerodynamic forces. The hybrid strategy is tested under three adaptive-model initializations: (1) offline identification from existing data, (2) random initialization with fully online identification, and (3) offline pre-training with biased parameters followed by online adaptation. In all cases, the hybrid framework improves performance, robustness, and sample efficiency over purely model-free and purely model-based approaches.

16.
arXiv (CS.CL) 2026-06-17

Structural Role Injection in Handlebars-Templated LLM Prompts: Triple-Brace Interpolation, Delimiter Family, and the Limits of HTML Auto-Escaping

Large language model applications build prompts from templates, and Handlebars is a widely used templating engine and the default prompt-template format in Microsoft Semantic Kernel. Its double-brace {{x}} expression HTML-escapes the interpolated value and is documented as the safe default; its triple-brace {{{x}}} expression inserts the value raw. We show that this choice silently governs an application's exposure to structural role injection, where attacker-controlled data carries chat role delimiters that forge a higher-privilege turn. A model-free analysis establishes the mechanism: Handlebars escaping rewrites angle brackets but not square brackets, colons, or Markdown hashes, so it neutralises ChatML, Llama-3, and XML role delimiters (survival rate 0.00) while leaving Llama-2 [INST], legacy Human:/Assistant:, and Markdown ### delimiters intact (survival rate 1.00 for the last two). We then run 5760 trials across seven delimiter families, two attack objectives, and four models (GPT-3.5 Turbo, GPT-4o mini, GPT-4.1 mini, Claude Haiku 4.5) at a combined API cost of 1.63 USD. GPT-3.5 Turbo follows the task-hijack instruction in 97% of raw and 91% of escaped trials, with the escaping protection concentrated in the angle-bracket families and absent for the colon- and Markdown-based families; the harder secret-exfiltration objective, which does not saturate, exposes the same family interaction more cleanly. Claude Haiku 4.5 resists both objectives almost entirely. The escaped default protects only the delimiter schemes whose characters HTML escaping happens to cover, gives no protection for the rest, and cannot substitute for a structural separation of instruction and data.

17.
arXiv (CS.CL) 2026-06-24

PETRA: Transforming Web Text for Petroleum-Engineering Domain Adaptation

Petroleum-engineering search exposes a supervision gap for strong general retrievers: relevant evidence exists in public web text, but domain relevance labels are scarce. To address this gap, we propose PETRA, a large-scale Petroleum Engineering Text for Retrieval Adaptation dataset and pipeline that converts noisy public web data into a curated domain corpus and synthetic supervision for dense retrieval and reranking. PETRA contains 1.36M curated chunks, approximately 2B token equivalents, $\approx$859k, embedding training rows from $\approx$224k anchors, and roughly 400k teacher-scored reranker candidate rows. Its construction combines high-recall energy-domain curation, an energy-domain classifier with 98.4% test accuracy, chunk-grounded query generation, LLM-written hard negatives, and retrieval-mined candidate lists. PETRA improves first-stage in-domain Normalized Discounted Cumulative Gain (nDCG) from 0.703 to 0.763 through score fusion. Reranker adaptation improves the public Earth Science benchmark by 44% relative and a six-task reasoning-intensive panel by 23%. Failed training recipes show that high train-holdout accuracy on synthetic labels does not predict retrieval gains; retrieval-mined data helps only after being repackaged as teacher-scored candidate lists sampled from the inference-time candidate distribution.

18.
arXiv (CS.AI) 2026-06-24

Cryptographic certificates of validity for trustworthy AI

arXiv:2606.23768v1 Announce Type: cross Abstract: We propose cryptographic certificates of validity for agentic AI systems. The core idea is to formally specify a correctness or policy condition as a logical predicate, compile this predicate to a witness-checking problem over polynomial constraints, and use a succinct cryptographic proof system (and optionally zero-knowledge) to certify that the condition holds. This offers a middle ground between formal verification of source code, and cryptographic authentication. An agent's action can be accompanied by an independently checkable proof that it satisfies an agreed formal policy, without requiring the verifier to trust the agent or to re-execute computation. We outline the approach at a high level, give the core mathematical translation, relate the proposal to proof-carrying code, zkVMs, formal methods, and agent governance, and note the specification, auditing, and deployment questions that a full implementation must answer.

19.
arXiv (CS.LG) 2026-06-24

ParallelBench: Understanding the Trade-offs of Parallel Decoding in Diffusion LLMs

arXiv:2510.04767v2 Announce Type: replace Abstract: While most autoregressive LLMs are constrained to one-by-one decoding, diffusion LLMs (dLLMs) have attracted growing interest for their potential to dramatically accelerate inference through parallel decoding. Despite this promise, the conditional independence assumption in dLLMs causes parallel decoding to ignore token dependencies, inevitably degrading generation quality when these dependencies are strong. However, existing works largely overlook these inherent challenges, and evaluations on standard benchmarks (e.g., math and coding) are not sufficient to capture the quality degradation caused by parallel decoding. To address this gap, we first provide an information-theoretic analysis of parallel decoding. We then conduct case studies on analytically tractable synthetic list operations from both data distribution and decoding strategy perspectives, offering quantitative insights that highlight the fundamental limitations of parallel decoding. Building on these insights, we propose ParallelBench, the first benchmark specifically designed for dLLMs, featuring realistic tasks that are trivial for humans and autoregressive LLMs yet exceptionally challenging for dLLMs under parallel decoding. Using ParallelBench, we systematically analyze both dLLMs and autoregressive LLMs, revealing that: (i) dLLMs under parallel decoding can suffer dramatic quality degradation in real-world scenarios, and (ii) current parallel decoding strategies struggle to adapt their degree of parallelism based on task difficulty, thus failing to achieve meaningful speedup without compromising quality. Our findings underscore the pressing need for innovative decoding methods that can overcome the current speed-quality trade-off. We release our benchmark to help accelerate the development of truly efficient dLLMs.

20.
arXiv (CS.CV) 2026-06-11

VOID: Defeating Unauthorized Mimicry in Latent Diffusion Models

While Latent Diffusion Models (LDMs) have revolutionized visual synthesis, they are increasingly exploited for unauthorized mimicry of individuals. Existing defenses inject deceptive perturbations to steer the generated images toward irrelevant targets. However, this approach hinges on an ungrounded assumption: subtle perturbations can maintain their deceptive efficacy throughout an LDM's extensive generation process. In reality, the model's innate restoration mechanism will remove such perturbations and cause individual identities to re-emerge in the images generated. We propose VOID, a defense framework that overcomes this conundrum by manipulating an LDM's intrinsic stochasticity. VOID perturbs the diffusion pipeline in two novel ways: 1) amplifying the latent encoding errors to shatter an image's semantic structure, and 2) counteracting the target guidance signals to suppress the model's restoration capabilities. This results in a semantic corruption that thwarts any unauthorized mimicry. Notably, the security gain does not come at the price of visual utility, as VOID simultaneously manages to confine perturbations to human-imperceptible regions of protected images. Our comprehensive evaluation of 24 state-of-the-art defenses against 10 mimicry attacks on 5 datasets demonstrates VOID's unprecedented protection power: it increases the average Frechet Inception Distance (FID) from 113 to 365, a 223% improvement over the strongest defense to date.

21.
arXiv (CS.CL) 2026-06-12

SupraBench: A Benchmark for Supramolecular Chemistry

Supramolecular chemistry, which includes the study of non-covalent host-guest assemblies, has advanced various applications. However, designing host-guest systems remains time-consuming, requiring days of dry-lab verification per candidate pair. Although LLMs have emerged as a fast alternative with strong performance on molecular binding tasks, no benchmark currently systematically evaluates LLMs for host-guest reasoning across fundamental supramolecular chemistry tasks, e.g., binding affinity prediction. To this end, we collaborate with domain experts to release the first Supramolecular Benchmark, called SupraBench, to evaluate LLMs in chemistry reasoning. Specifically, we design four fundamental tasks, i.e., binding affinity prediction, top-binder selection, solvent identification, and host-guest description, plus an auxiliary vision-based task for molecular identification. We also release SupraPMC, a curated 16M-token corpus of Supramolecular chemistry articles distilled from Europe PMC, to support the adaptation to the supramolecular domain. We benchmark a broad range of open and proprietary LLMs and find that LLMs leave substantial headroom across all tasks. Domain adaptation pretraining over SupraPMC transfers cleanly to in-distribution regression but trades off against strict letter-format output. Moreover, the difficulty profile differs sharply across task families, revealing distinct failure modes that indicate specific gaps in current supramolecular chemistry reasoning. Our source codes and benchmark datasets are available at https://github.com/Tianyi-Billy-Ma/SupraBench.

22.
arXiv (CS.CL) 2026-06-24

SURGELLM: Rethinking Multi-Task Evaluation through Task-Aware Feature Gating with Class-Balanced Normalization

Fine-tuned encoders deployed across heterogeneous NLP tasks face three compounding problems: mismatched inductive biases, class-imbalance corruption of feature statistics, and no mechanism to condition attention on external lexical knowledge. We introduce \surgellm, a unified transformer framework that addresses each with a dedicated lightweight module: a surgical feature gate (learned per-dimension sigmoid over curated lexical indicators and \texttt{[CLS]}; provably degenerates to identity when features are uninformative), task-conditioned prefix tokens (quantized feature values and task identity prepended to every input), and Instance-Weighted Normalization (IWN; removes class-prior bias from gate statistics). We prove an excess-risk bound linking gate benefit to surgical feature alignment. Across four tasks, SST-2, multi-hop retrieval, LLM-prompt attribution, and authorship detection, covering 17,830 examples and eleven model variants over three seeds, the IWN variant achieves macro-F1 0.940 ($+0.036$ over the strongest non-IWN baseline; $+0.130$ on authorship detection). A random-vocabulary control ($-0.028$ avg.\ F1) confirms gains are lexical, not parametric. Code, vocabularies, and a $99.5\%$-recovery auto-extraction recipe are released.

23.
arXiv (quant-ph) 2026-06-11

Fun with Graph States: Nonlocal Bell Pairs and the Arf Invariant

arXiv:2606.06582v2 Announce Type: replace Abstract: We study inner products and partial amplitudes of graph states–a commonly employed class of quantum states, which are specified by graphs. We find that the magnitudes of these quantities are simply related to the rank of the adjacency matrix of the graph over F_2 while the phase is determined by the Arf invariant of its quadratic refinement. These facts motivate a nonlocal tensor factorization of the Hilbert space, with respect to which all graph states are products of Bell pairs with unentangled ancillae. These results may illuminate the quantum advantage in the framework of Measurement-Based Quantum Computation and suggest that graph states can be usefully visualized in the language of algebraic topology. In addition, we develop a specialized technique for computing expectation values of qubit-wise permutations in graph states, which is useful for calculating multi-invariants.

24.
arXiv (CS.CV) 2026-06-19

Collaborative Multi-Modal Coding for High-Quality 3D Generation

3D content inherently encompasses multi-modal characteristics and can be projected into different modalities (e.g., RGB images, RGBD, and point clouds). Each modality exhibits distinct advantages in 3D asset modeling: RGB images contain vivid 3D textures, whereas point clouds define fine-grained 3D geometries. However, most existing 3D-native generative architectures either operate predominantly within single-modality paradigms-thus overlooking the complementary benefits of multi-modality data-or restrict themselves to 3D structures, thereby limiting the scope of available training datasets. To holistically harness multi-modalities for 3D modeling, we present TriMM, the first feed-forward 3D-native generative model that learns from basic multi-modalities (e.g., RGB, RGBD, and point cloud). Specifically, 1) TriMM first introduces collaborative multi-modal coding, which integrates modality-specific features while preserving their unique representational strengths. 2) Furthermore, auxiliary 2D and 3D supervision are introduced to raise the robustness and performance of multi-modal coding. 3) Based on the embedded multi-modal code, TriMM employs a triplane latent diffusion model to generate 3D assets of superior quality, enhancing both the texture and the geometric detail. Extensive experiments on multiple well-known datasets demonstrate that TriMM, by effectively leveraging multi-modality, achieves competitive performance with models trained on large-scale datasets, despite utilizing a small amount of training data. Furthermore, we conduct additional experiments on recent RGB-D datasets, verifying the feasibility of incorporating other multi-modal datasets into 3D generation.

25.
arXiv (CS.LG) 2026-06-18

Exponentially many initializations to avoid barren plateaus

arXiv:2606.18515v1 Announce Type: cross Abstract: Barren plateaus are stated as an average-case phenomenon: pick an ansatz, initialize it naively, and concentration follows. This has led to the common view that a potential cure for barren plateaus is simply to initialize the parameters more carefully. Here we show that the situation is subtler. We introduce a first-moment framework that gives a simple operator-level diagnostic for when an initialization may escape the fully concentrated barren-plateau fixed point, and for comparing the biases induced by different initialization strategies. Our framework recovers several known initialization schemes such as identity and Gaussian initialization, but also shows that barren-plateau avoidance is highly non-unique. Indeed, many shifted, biased, and non-symmetric parameter distributions can avoid concentration, and these choices need not be equivalent. In fact, our results show that one can generate exponentially many families of inequivalent initialization strategies. Then, our numerics indicate that different first-moment-distinct initializations can lead to different attained minima, suggesting that avoiding barren plateaus via smart initializations can trade the exponential concentration problem for the challenge of selecting the right trainable pocket amongst many options.