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01.
arXiv (CS.CL) 2026-06-15

Small LLMs: Pruning vs. Training from Scratch

Pruning promises a shortcut to strong small language models. In this work, we examine this promise by pruning Llama-3.1-8B at pruning ratios of 0.5–0.8 with six methods spanning depth, width, and sparse granularities, under two controlled token-matched settings. (1) With the same training token budget, pruned initialization consistently outperforms random initialization. This shows that the parent model provides a strong starting point, although the advantage narrows as the training token budget grows and as the pruning ratio rises, nearly vanishing at the highest pruning ratio we study. (2) When training from scratch is instead given the full token budget consumed by the whole pipeline, pruning at finer granularities still retains an advantage, while coarser structured pruning can be matched or surpassed. This suggests that the parent model transfers knowledge that additional training tokens alone cannot fully recover, but only at fine granularity. Taken together, our results yield a clear recommendation: with a large pretrained model in hand and a limited training token budget, pruning is better than training from scratch; when the training budget is not limited, training from scratch can be competitive for coarser pruning, so a large pretrained parent is not always necessary.

02.
arXiv (CS.CV) 2026-06-17

Not Truly Multilingual: Script Consistency as a Missing Dimension in VLM Evaluation

Current multilingual evaluations for Vision-Language Models (VLMs) assume a one-to-one mapping between language and orthography, overlooking billions of users of multi-script languages. We introduce PuMVR (Punjabi Multimodal Visual Reasoning), a benchmark of 1,000 strictly parallel image-text instances across Punjabi's three active scripts: Gurmukhi, Shahmukhi, and Roman. Evaluating 10 state-of-the-art VLMs, we expose a substantial and systematic Script Gap. Models frequently solve visual tasks in one script while failing identical tasks in another, with accuracy deltas reaching 16%. Crucially, visual input boosts absolute performance uniformly yet does not close the orthographic gap. Furthermore, cross-script in-context transfer is highly brittle, exposing script-locked knowledge representation. Supported by McNemar tests across all script pairs, our findings demonstrate that current "multilingual" VLMs are not truly multi-script. We propose the Script Consistency Rate (SCR), which falls as low as 24.8% on our benchmark, as a mandatory metric for script-agnostic evaluation to ensure equitable AI access. Data and code are available at: https://github.com/prabhjotschugh/Not-Truly-Multilingual-PuMVR.

03.
arXiv (CS.CV) 2026-06-16

Track2View: 4D-Consistent Camera-Controlled Video Generation via Paired 3D Point Tracks

Re-rendering an existing video from a novel camera viewpoint requires the output to follow the prescribed camera trajectory while preserving the appearance and dynamics of the original scene across every frame. Existing methods rely on per-frame pose embeddings, noisy point-cloud renderings, or implicit learned correspondences, none of which provides an explicit, temporally continuous link between source and target pixels. We propose Track2View, which conditions a video diffusion transformer on paired 3D point tracks: sparse trajectories of scene points projected into both the source and target camera views. These tracks provide explicit spatiotemporal correspondences that are temporally continuous by construction, encoding what content should appear where and when. At the core of Track2View is a dual-view track conditioner that transfers visual context from source to target view through parameter-free geometric operations and learned temporal aggregation, ensuring generalization to arbitrary camera trajectories without memorizing specific motions. We further introduce a data curation pipeline that extracts one-to-one track correspondences by running a 3D point tracker on temporally concatenated multi-camera view pairs. On a 400-video benchmark spanning static and dynamic scenes, Track2View achieves state-of-the-art results across visual quality, view synchronization, and camera accuracy, reducing rotation error by 30-65% and translation error by 61-72% relative to leading baselines. Project page is available at this https URL: https://qjizhi.github.io/track2view

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

User as Engram: Internalizing Per-User Memory as Local Parametric Edits

作者:

arXiv:2606.19172v1 Announce Type: new Abstract: Personal memory in a language model is two problems: content and reasoning skill. The brain keeps the two apart (a sparse, local engram in the hippocampus for each episode, a slow neocortex for the shared skills that interpret it), so a new fact need not overwrite everything else. Most personalization today keeps a user's facts outside the weights, in a natural-language memory file or a retrieval index. When facts are written into the model instead, the standard recipe is the per-user LoRA adapter, which does the opposite of the brain, folding content and skill into one global weight delta. Writing a user's facts as a LoRA contaminates text unrelated to them; writing the same facts as local Engram rows leaves it mathematically untouched, resulting in a roughly 33,000x smaller memory footprint. We therefore propose User as Engram: store a user's content as surgical edits to the hash-keyed memory table of an Engram model, and carry the reasoning skill in one shared adapter. This layered design matches per-user LoRA's direct recall while delivering 5.6x higher indirect-reasoning accuracy on average, and never makes a single user worse at reasoning than the untouched base. The edit is a glass box: writing a fact switches on its lookup at exactly the trigger, adds the value the answer needs, leaves every other position unchanged to the last bit, and fails if written into the wrong layer. Because different users' facts land in disjoint hash slots, their edits compose: many users live in one shared table at once, stacking additively and losslessly, where a per-user LoRA, a single global weight delta, admits only one. Upon retrieval, a per-user Engram table does not grow with the population the retriever must search, so past ~100 facts it overtakes a retrieval pipeline on a 2.5x larger model.

05.
arXiv (CS.AI) 2026-06-15

Shift-Invariant Attribute Scoring for Kolmogorov-Arnold Networks via Shapley Value

arXiv:2510.01663v2 Announce Type: replace-cross Abstract: For many real-world applications, understanding feature-outcome relationships is as crucial as achieving high predictive accuracy. While traditional neural networks excel at prediction, their black-box nature obscures underlying functional relationships. Kolmogorov–Arnold Networks (KANs) address this by employing learnable spline-based activation functions on edges, enabling recovery of symbolic representations while maintaining competitive performance. However, KAN's architecture presents unique challenges for network pruning. Conventional magnitude-based methods become unreliable due to sensitivity to input coordinate shifts. We propose ShapKAN, a pruning framework using Shapley value attribution to assess node importance in a shift-invariant manner. Unlike magnitude-based approaches, ShapKAN quantifies each node's actual contribution, ensuring consistent importance rankings regardless of input parameterization. Extensive experiments on synthetic and real-world datasets demonstrate that ShapKAN preserves true node importance while enabling effective network compression. Our approach improves KAN's interpretability advantages, facilitating deployment in resource-constrained environments.

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

m2sv: A Scalable Benchmark for Map-to-Street-View Spatial Reasoning

Vision–language models (VLMs) achieve strong performance on many multimodal benchmarks but remain brittle on spatial reasoning tasks that require aligning abstract overhead representations with egocentric views. We introduce m2sv, a scalable benchmark for map-to-street-view spatial reasoning that asks models to infer camera viewing direction by aligning a north-up overhead map with a Street View image captured at the same real-world intersection. We release m2sv-20k, a geographically diverse benchmark with controlled ambiguity, along with m2sv-sft-11k, a curated set of structured reasoning traces for supervised fine-tuning. Despite strong performance on existing multimodal benchmarks, the best evaluated VLM achieves only 65.2% accuracy on m2sv, below human annotators who reach 72.0% on average (and 95% for an expert) with strong inter-annotator agreement ($\kappa$ up to 0.76). While supervised fine-tuning and reinforcement learning yield consistent gains, cross-benchmark evaluations reveal limited transfer. Beyond aggregate accuracy, we systematically analyze difficulty in map-to-street-view reasoning using both structural signals and human effort, and conduct an extensive failure analysis of adapted open models. Our findings highlight persistent gaps in geometric alignment, evidence aggregation, and reasoning consistency, motivating future work on grounded spatial reasoning across viewpoints.

07.
arXiv (CS.CV) 2026-06-12

Reinforcement Learning for Neural Model Editing

作者:

Editing pretrained neural networks requires specialized algorithms tailored to specific objectives. Designing such algorithms is often time-consuming and demands significant effort. We present an exploratory framework that formulates neural model editing as a reinforcement learning problem, where agents modify models using reward feedback. We introduce two environments: MaskWorld, where agents scale weights multiplicatively, and ShiftWorld, where agents apply additive weight updates. The reward function combines a utility-preservation objective with a task-specific editing objective, enabling agents to learn targeted modifications while maintaining overall model performance. We evaluate the framework on bias mitigation in text classification and machine unlearning in image classification, both of which traditionally rely on specialized algorithms. Our results show that the learned policies reduce forget set accuracy to nearly 0% while preserving over 90% retain set accuracy on the unlearning task. In the bias mitigation setting, the learned policies improve bias-related performance by more than 5% while maintaining general classification utility. Our findings show that neural model editing can be cast as a reinforcement learning problem, allowing editing policies to be learned from reward feedback rather than manually engineered for each task.

08.
PLOS Computational Biology 2026-06-05

Heuristic multi-site optimization for protein sequence design using Masked Protein Language Models

作者:

by Lijuan Wang, Yuze Wang, Chen Qiu, Liwei Xiao, Xianliang Liu, Junjie Chen Protein sequence design for tailored functional properties is a fundamental task in protein engineering, with critical applications in drug discovery and therapeutic development. Efficient navigation of the combinatorial vastness of protein sequence space to identify functional variants remains a formidable challenge. Conventional approaches, which predominantly rely on template-based local search or single-residue mutagenesis, are constrained by their susceptibility to local optima and their potential risk of destabilizing native structural stability. In this study, we introduce ProtHMSO, a heuristic multi-site optimization framework leveraging masked protein language models (ProtLMs) for context-aware sequence exploration. ProtHMSO mimics natural evolutionary mechanisms by employing ProtLM-derived substitution probabilities to guide heuristic searches for synergistic mutations, thereby constraining combinatorial search spaces through evolutionary and biophysical priors. ProtHMSO is further applied to replace the exploration strategies in genetic algorithms (GAs) and Monte Carlo tree search (MCTS) for improving their convergence efficiency. Benchmark experiments demonstrate that protein sequences generated by ProtHMSO exhibit superior functional performance and closer alignment with natural sequence distribution, compared with state-of-the-art methods. These advancements highlight that ProtHMSO has strong potential and compatibility to accelerate functional protein discovery, offering a robust framework for efficient and context-aware exploration of protein sequence space.

09.
arXiv (CS.AI) 2026-06-18

Dual-Channel Grounded World Modeling (DCGWM): Structural Prevention of Objective Interference Collapse via Heterogeneous External Grounding with Inward-Only Gradient Flow

arXiv:2606.18688v1 Announce Type: cross Abstract: Joint Embedding Predictive Architectures (JEPAs) are a leading approach to world model representation learning. We identify a failure mode in JEPA-based world models grounded against two qualitatively distinct external signals: physical dynamics (sparse, high-magnitude, constraint-satisfying gradient corrections) and social-behavioral dynamics (diffuse, distribution-matching corrections). We term this Objective Interference Collapse (OIC): we argue that joint learning in a shared latent space causes the dominant channel to systematically collapse the subordinate channel's representational subspace, in a manner not resolvable by loss weighting alone. We propose Dual-Channel Grounded World Modeling (DCGWM), designed to structurally prevent OIC through a partitioned latent space (physical subspace Z_p, behavioral subspace Z_b) with inward-only gradient flow. A Physical Grounding Channel updates only Z_p via VICReg-style alignment to physical measurements; a Social-Behavioral Grounding Channel updates only Z_b via alignment to trajectories from an emergent multi-agent simulation. An Inter-Channel Interface Module couples the subspaces at the task level without cross-subspace gradients. An Asymmetric Grounding Adherence Loss penalizes rollout drift with a hard hinge for physical violations and a soft KL for behavioral divergence. A Generative Rendering Layer is architecturally isolated from the latent world model. We present three theoretical results: the partition removes the gradient-interference pathway implicated in OIC; each grounded subspace inherits anti-collapse guarantees from its alignment objective; and generative isolation is necessary under a stated assumption on the generative objective's geometry. This manuscript establishes the problem formulation and architecture; experimental validation is ongoing and will be reported in a future revision.

10.
arXiv (CS.CL) 2026-06-18

Steerable Cultural Preference Optimization of Reward Models

It is essential for large language model (LLM) technology to serve many different cultural sub-communities in a manner that is acceptable to each community. However, research on LLM alignment has so far predominantly focused on predicting a unified response preference of annotators from certain regions. This paper aims to advance the development of alignment models with a more global outlook, that are able to accurately represent the preferences of subcommunities and do not exhibit excessive bias towards any of them. We focus on the development of reward models for this purpose and present a novel reward model training algorithm (SCPO) that can incorporate diverse cultural preferences in a balanced manner. Our method results in performance increases of the minority reward model of up to 7 points over the baseline model across two datasets, PRISM and GlobalOpinionQA, and across 7 countries. SCPO is up to 280% more training data-efficient than full-data finetuning of reward models. In addition, we perform analysis of bias by separately evaluating on the preference of subcommunities and show that excessive bias is mitigated via our weighting method. Our code is available at https://github.com/minsik-ai/Steerable-Cultural-Preference

11.
medRxiv (Medicine) 2026-06-16

A Poisson Process Life Expectancy framework for optimising patient lifetime during chemotherapy

Cancer therapy balances between two competing objectives - treatment efficacy against the tumour and the risk of treatment related severe adverse events, including patient death. Most existing optimal control theory (OCT) formulations rely on optimising heuristic cost functionals that lack direct clinical interpretability. In clinical practice treatment efficacy and patient tolerability are primarily assessed through survival metrics and adverse event rates. Here we introduce the Continuous Lifetime Payoff (CLP), a novel OCT objective functional that directly links treatment decisions to patient survival. It explicitly incorporates tumour dynamics, tumour eradication, and patient mortality from tumour progression, drug-related toxicity and age. We fit age-related mortality from life tables and infer parameters from simulated survival data. The CLP provides a clinically grounded framework for optimising chemotherapy regimens.

12.
arXiv (math.PR) 2026-06-17

Optional Stopping for Superhedging Supermartingales

arXiv:2606.17452v1 Announce Type: new Abstract: Superhedging supermartingales, introduced by the authors in previous work, are non-probabilistic processes defined via subadditive outer integrals that carry a purely financial interpretation in terms of superhedging cost. Building on the Leinert-König theory of non-lattice integration, the present paper establishes several results that are classical in probability theory but whose non-probabilistic proofs require fundamentally new arguments: (i) a tower inequality for the conditional outer integral \overline{\sigma}_j applied at stopping times, reducing to equality when the integrand is conditionally integrable; (ii) three versions of Doob's optional stopping theorem, organised by the class of supermartingale and the range of the stopping times; and (iii) Dubins' upcrossing inequality in both finite- and infinite-time horizons. A key structural result, property (K)-a.e., identifies conditions under which the two superhedging operators \overline{\sigma}_j and \overline{I}_j coincide on non-negative functions, extending the scope of all preceding results to the positive operator \overline{I}_j. None of the proofs invoke classical measure-theoretic tools; in particular, (classical) integrability and measurability are not assumed. The analogues of classical stochastic results acquire a purely financial interpretation and, in this way, gain depth and generality by providing a context that is independent of any a priori probabilistic structure.

13.
arXiv (quant-ph) 2026-06-16

Counterdiabatic Raman Atom Optics for Compact High-Sensitivity Gravimetry

arXiv:2606.16945v1 Announce Type: new Abstract: Large-momentum-transfer (LMT) atom interferometry provides a route toward enhanced inertial sensitivity in compact quantum sensors, but its scalability is limited by the accumulation of pulse-transfer errors across long Raman pulse sequences. We investigate theoretically the use of stimulated Raman shortcut-to-adiabatic passage (STIRSAP) for high-fidelity LMT atom optics in a Mach–Zehnder interferometer geometry. The counterdiabatic correction is encoded directly into the Raman pulse envelopes, eliminating the need for auxiliary microwave or radio-frequency control fields. Numerical simulations based on an effective Raman model show that $1~\mu\mathrm{s}$ STIRSAP pulses achieve single-pulse transfer fidelities of $F_\pi = 0.99902$ while maintaining negligible pulse-time overhead even at high momentum order. We analyze the resulting tradeoff between interferometric phase enhancement and compound contrast decay and identify an unconstrained shot-noise optimum near $n\approx270$. The analysis further shows that practical operation at extreme LMT order is constrained by wave-packet separation, vibration noise, Doppler detuning, and accumulated systematic effects rather than by pulse duration itself. These results establish superadiabatic Raman control as a promising approach for scalable high-fidelity atom optics and clarify the physical limitations governing compact high-order atom interferometers.

14.
arXiv (CS.LG) 2026-06-16

Learning Policy from a Single Trajectory in Average-Reward Markov Decision Process

arXiv:2606.16729v1 Announce Type: new Abstract: While there is an extensive body of work characterizing the sample complexity of discounted cumulative-reward MDPs, finite sample analyses for average-reward MDPs have been limited, and most existing works rely on restrictive assumptions such as ergodicity or access to a generative model. In this work, we establish the first finite sample complexity guarantees from a single trajectory for weakly communicating average-reward MDPs. To this end, we study the dynamics of a single trajectory in weakly communicating MDPs and based on this analysis, we develop novel model-free methods. Notably, our value-based and policy-based methods provide finite sample complexity guarantees of $\widetilde{O}(1/\varepsilon^2)$ and $\widetilde{O}(1/\varepsilon^4)$ from a single trajectory in weakly communicating MDPs, respectively. Furthermore, we introduce the first model-free method that requires no prior knowledge of problem-dependent quantities for communicating MDPs.

15.
arXiv (quant-ph) 2026-06-12

Non-invertible symmetries out of equilibrium: Eigenstate order and Floquet physics

arXiv:2508.14213v2 Announce Type: replace-cross Abstract: Through the study of the Rep($D_8$) non-invertible symmetry, we show how non-invertible symmetries manifest in dynamics. Results are presented for dynamics generated by Hamiltonians as well as Floquet unitaries. For both examples, the role of the non-invertible symmetry is studied through the appearance of non-invertible symmetry protected edge modes. In addition, the role of the non-invertible symmetry for the Hamiltonian is studied through eigenstate order. In particular, by considering the effect of symmetry preserving disorder, the non-invertible symmetry is shown to give rise to degeneracies in the spectra of the Hamiltonian that can only be completely lifted at orders of perturbation that scale with system size. The eigenstates of disordered Hamiltonians, whose ground state correspond to non-trivial symmetry protected topological (SPT) states, are shown to have either trivial or non-trivial SPT order that are detected as non-zero expectation value of string order-parameters. In contrast, non-trivial SPT order is absent in the eigenstates of trivial SPT Hamiltonians with disorder. The interface between two different SPT phases host edge modes whose dynamics is studied numerically and analytically. The edge mode is shown to oscillate at frequencies related to different effective chain lengths that are weighted by the temperature, becoming an exact zero mode in the limit of zero temperature. A Floquet model with the non-invertible symmetry is constructed whose edge mode is shown to exhibit period-doubled dynamics at low effective-temperatures. The zero and period-doubled edge modes differ from those in conventional SPTs by being symmetric under the invertible symmetry, while being charged under the non-invertible symmetry.

16.
arXiv (CS.LG) 2026-06-11

My Chemical Harness: Evolutionary Molecular Design over Synthetic Pathways with Large Language Model Agents

arXiv:2606.11256v1 Announce Type: cross Abstract: Designing molecules with target properties is most useful when candidate structures are accompanied by feasible synthetic routes. We introduce My Chemical Harness, a route-native evolutionary framework for goal-directed molecular design in which the search population consists of executable synthetic pathways rather than isolated molecular graphs. Each route is built from purchasable building blocks and reaction templates, executed by deterministic chemistry tools, and scored through task-specific molecular oracles. Large language models (LLMs) are used only as strategy controllers that select high-level preferences over route length, move type, reaction families, motifs, and exploration pressure, while local code performs route construction, validation, deduplication, scoring, selection, and memory updates. This separation lets the LLM guide exploration without allowing it to introduce hallucinated products or unsupported reaction steps. On a soluble epoxide hydrolase proxy task, our LLM agent improves over single pass LLM and deterministic controllers, reaching state-of-the-art performance across the sEH score, synthetic accessibility score, and AiZynthFinder success rate metrics. These results suggest that constrained LLM agents can play a significant role in molecular discovery without requiring training, fine-tuning, or dedicated generative models.

17.
arXiv (CS.LG) 2026-06-15

AGORA: Can Deliberation and Governance Gates Absorb Participation Bias in Transit Planning?

arXiv:2606.13696v1 Announce Type: cross Abstract: Transit network design depends not only on the optimization algorithm but also on who shows up to the public hearing. Current practice often collects one-directional comments from self-selected attendees, leaving participant mix as an uncontrolled source of outcome variation. We present AGORA, a framework that holds the network, demand, and solver fixed while systematically varying meeting composition through stakeholder agents, structured deliberation, and governance gates. Across two standard benchmark networks at different scales, we find that (i) aggregate outcomes vary little across compositions, but on tail risk and fairness disparity, representative sampling still tends to outperform skewed compositions; (ii) without deliberation, composition produces no variation at all, showing that deliberation is the mechanism through which who attends affects outcomes; and (iii) governance gates compress cross-profile variance without shifting the average outcome on Mandl, but low acceptance on Mumford0 shows thresholds require instance-specific calibration. These findings reframe participation bias from an uncontrollable input to a process-design problem: even without guaranteed representative attendance, well-structured deliberation and governance criteria can substantially reduce how much outcomes depend on who is in the room.

18.
medRxiv (Medicine) 2026-06-23

Uptake of minimal intervention dentistry among Romanian dental professionals and trainees: an exploratory cluster and network analysis

Background Minimal intervention dentistry (MID) is promoted as a prevention-oriented approach to caries management, but its integration into routine practice remains uneven. Existing research often examines MID-related knowledge, attitudes, or practices separately, offering limited insight into how these dimensions co-occur within individuals or are conditionally associated. Methods This exploratory cross-sectional survey examined multidimensional MID uptake among 327 Romanian dental students, residents, and specialists from five university centers. Ten MID-related scores were analyzed, including nine formative composites and one single-item peer-norm indicator. K-means clustering examined uptake profiles, and Gaussian graphical model network analysis with stepwise BIC selection examined conditional associations among constructs. Results A two-cluster solution was highly reproducible but modestly separated (n = 144 vs n = 183; average silhouette width = 0.13; mean Jaccard similarities = 0.92 and 0.94). The profiles reflected broadly lower versus higher uptake across knowledge-, belief-, and practice-related dimensions, while perceived peer norms for hygiene instruction showed the opposite pattern. Profile membership was not clearly patterned by gender, age band, professional status, or clinical experience. The primary network included 14 non-zero edges out of 36 possible edges, all positive; the strongest partial association linked diagnostic knowledge to diagnostic methods used in practice (partial r = .22). Familiarity, diagnostic knowledge, and general practices occupied more interconnected positions descriptively, but limited centrality stability precluded interpreting them as intervention targets. Conclusions MID uptake in this sample was better represented as a continuum of modestly differentiated profiles than as sharply separated participant types. The findings provide an exploratory map of multidimensional MID uptake and may inform future survey validation, implementation research, and dental education studies. Because the study was cross-sectional, convenience-sampled, and based on self-report, findings should be interpreted as hypothesis-generating rather than causal or population-representative.

19.
bioRxiv (Bioinfo) 2026-06-11

Machine Learning-Guided Discovery of Bacterial-Selective Membrane-Active Compounds Reveals Mechanistic Bias in Antibiotic Training Datasets

The rise of antibiotic resistance necessitates the discovery of antibacterial compounds with novel mechanisms of action (MoAs). Recent machine learning approaches have shown promise in antibacterial compound discovery, but often identify derivatives of known antibiotic classes rather than mechanistically novel compounds. Previous approaches applied Tanimoto similarity filters at the end of screening pipelines, but this method has substantial drawbacks: Tanimoto similarity can be misleading in chemical space, and post-hoc filtering does not influence what activity models learn to prioritize. Here, we present a machine learning pipeline that addresses chemical novelty upfront by employing an XGBoost-based MoA classifier to explicitly prioritize compounds predicted to have mechanisms distinct from known antibiotic classes, combined with graph neural networks for antibacterial activity and toxicity prediction. Applied to the Zinc20 database, our approach successfully identified non-toxic antibacterial compounds structurally distinct from known antibiotics. Notably, the majority of these hits exhibited membrane-targeting activity with selectivity for bacterial cells over mammalian cells, suggesting potential for next-generation membrane-active antibiotics. However, we did not identify compounds with novel protein targets. Systematic analysis revealed that this limitation stems from mechanistic bias in training data rather than model architecture. Specifically, our activity model learned to preferentially score compounds similar to specific groups in the training data, thus overrepresenting certain MoA classes including membrane-active compounds. Even substantial model architecture and training data enhancements did not overcome this constraint. Our findings demonstrate that the primary bottleneck for discovering mechanistically novel antibiotics is the scarcity of diverse, mechanistically-annotated training data. This work provides both a methodological framework for mechanism-aware screening and critical insights into data requirements for genuinely novel antibiotic discovery.

20.
arXiv (CS.LG) 2026-06-19

A graph neural network surrogate model for mesh-based crashworthiness prediction of vehicle panel components

arXiv:2503.17386v2 Announce Type: replace-cross Abstract: Crashworthiness is a key performance measure in the design of safety-critical vehicle panel components such as B-pillars. Finite element (FE) simulations are widely used to evaluate crash responses but remain computationally expensive for large-scale, nonlinear impact scenarios, particularly when integrated into iterative design and optimisation processes. Although machine learning-based surrogate models have been developed for rapid crashworthiness analysis, they exhibit limitations in detailed representation of complex 3-dimensional components. Graph Neural Networks (GNNs) have emerged as a promising solution for processing data with complex structures. However, existing GNN models often lack sufficient accuracy and computational efficiency to meet industrial demands. This paper proposes Recurrent Graph U-Net (ReGUNet), a graph-based surrogate model for crashworthiness analysis of vehicle panel components. By representing FE meshes in graph form, the model naturally accommodates complex irregular structural geometries. Its hierarchical architecture improves computational efficiency and accuracy, while the introduction of recurrence enhances stability of temporal predictions over multiple time steps. A side-impact case study of hot-stamped steel B-pillars with varying geometries is used to generate training dataset. The trained model demonstrates high accuracy in predicting the dynamic deformation behaviour and crashworthiness indicators of previously unseen component designs. ReGUNet achieves over a 52% reduction in the average deformation prediction error relative to baseline methods, together with markedly improved computational efficiency. ReGUNet provides rapid and reliable crashworthiness assessments, which in turn accelerates the design cycle of vehicle panel components.

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

MaxProof: Scaling Mathematical Proof with Generative-Verifier RL and Population-Level Test-Time Scaling

We present MaxProof, a population-level test-time scaling framework for competition-level mathematical proof in the MiniMax-M3 series. M3 first trains three proof-oriented capabilities – proof generation, proof verification, and critique-conditioned proof repair – using a defense-in-depth generative verifier engineered for low false-positive rate. These capabilities are merged into a single released M3 model. At test time, MaxProof treats the model as a generator, verifier, refiner, and ranker, searches over a population of candidate proofs, and returns one final proof through tournament selection. With MaxProof test-time scaling, the M3 model reaches 35/42 on IMO 2025 and 36/42 on USAMO 2026, exceeding the human gold-medal threshold on both.

22.
arXiv (CS.LG) 2026-06-15

Towards Steering without Sacrifice: Principled Training of Steering Vectors for Prompt-only Interventions

arXiv:2605.05983v2 Announce Type: replace Abstract: Recently, steering vectors (SVs) have emerged as an effective and lightweight approach to steer behaviors of large language models (LLMs), among which fine-tuned SVs are more effective than optimization-free ones. However, current approaches to fine-tuned SVs suffer from two limitations. First, they require careful selection of steering factors on a per-SV basis to balance steering effectiveness and generation quality at inference time. Second, they operate as full-sequence SVs (FSSVs), which can sacrifice generation quality regardless of factor selection due to excessive intervention on the model generation process. To address the first limitation, we propose joint training of steering factors and directions, such that post-hoc factor selection is no longer required. Using neural network scaling theory, we find that moderately large initialization sizes and learning rates for steering factors are essential for stability and efficiency of joint training. To tackle the second limitation, we draw inspiration from representation fine-tuning and introduce Prompt-only SV (PrOSV), an SV that intervenes only on a few prompt tokens. Our empirical results show that PrOSV outperforms traditional FSSVs on AxBench when using our joint training scheme. We also find that PrOSV achieves a better tradeoff between general model utility and adversarial robustness than FSSV.

23.
arXiv (CS.AI) 2026-06-17

ASTEROID: A Spatiotemporal Information Transformer for Forecasting Multi-Step Time Series of Molecular Dynamics

arXiv:2606.17668v1 Announce Type: cross Abstract: Molecular dynamics (MD) simulation is computationally demanding, particularly for large-scale systems requiring long-term analysis. Accurate forecast of the outcomes of a MD simulation is not only an attractive scientific challenge but also has substantial practical value. In this work, we developed a data-driven framework, termed ASTEROID (Advanced Spatiotemporal TransformER fOr Inferring Dynamics), that can directly predict multi-step atomic coordinates, avoiding conventional iterative integration. For this purpose, our ASTEROID reformulates MD trajectories as high-dimensional spatiotemporal sequences and integrates the Spatiotemporal Information (STI) Transformation equation into a Transformer architecture. The core innovation of ASTEROID lies in its ability to model multiscale spatiotemporal dependencies. In particular, for spatial dependencies, a local-global self-attention mechanism captures both short- and long-range interactions. For temporal dependencies, an encoder-decoder structure integrates global context with autoregressive forecasting. ASTEROID was evaluated on several quantum-mechanics derived molecular datasets. Our results indicate that ASTEROID achieved not only a higher level of accuracy in multi-step prediction than existing methods on various benchmarks, but also significantly reduced computational cost of conventional MD simulation. Moreover, the model supports iterative multi-step forecasting over an extended time scale. This work establishes a robust and generalizable data-driven paradigm for accelerating MD simulations.

24.
bioRxiv (Bioinfo) 2026-06-15

VrySure: A Multi-Task AI Scientific Fraud Detection Platform for Identifying Manipulated and AI-Generated Biomedical Research Images

Integrity of scientific data is critical in biomedical research, where images often serve as primary evidence for experimental observations and conclusions. Advances in image-editing technologies and generative artificial intelligence (AI) have increased the accessibility and realism of visual manipulation, making detection through manual review increasingly challenging. To empower our laboratory researchers to continuously monitor and uphold scientific rigor and data integrity, and serve the global scientific community, we developed VrySure, an easy-to-deploy, AI-driven multi-task platform for automated image-integrity screening in biomedical research. VrySure integrates four detection modules: cross-image transformation detection, within-image copy-move detection, splicing detection in blot and gel images, and AI-generated image detection. The system identifies potentially manipulated images and, when possible, localizes suspicious regions using bounding-box outputs to support downstream verification. To support development and evaluation, we constructed task-specific datasets by combining public biomedical image resources, curated manipulated examples, and synthetic images generated by multiple generative AI systems. We evaluated VrySure using region-level F1 score, recall, precision, false negative rate (FNR), and false discovery rate (FDR) across multiple manipulation categories and compared its performance with two commonly used commercial image-integrity screening platforms under a predefined benchmark protocol. Under the tested conditions, VrySure achieved a higher F1 score and recall, lower FNR, and maintained a low FDR for within-image copy-move detection, splicing detection, and AI-generated image detection, while showing comparable performance in transformation detection. Beyond automated screening, VrySure is designed to support source-data comparison and evidence-based assessment in scientific integrity investigations. By integrating multiple detection capabilities into a unified and scalable workflow, VrySure provides a practical framework to improve the efficiency and consistency of image-integrity screening in biomedical research.

25.
arXiv (CS.CL) 2026-06-16

Can Agents Read the Room? Benchmarking Visual Social Intelligence in Multimodal Simulation

Social interaction depends on both language and visible social signals, such as facial expressions, posture, gaze, and emotional shifts. Yet existing social-agent benchmarks are largely text-based and rarely test whether multimodal agents can use visual cues to guide interaction. We introduce \textsc{\benchmarkname{}}, a benchmark evaluating visual social intelligence in multimodal social simulation. It contains 240 scenarios, 585 role instances, and 2,340 role-task instances, combining aligned textual-visual evidence, structured role profiles, and four role-level tasks: expression task, characteristic task, interaction regulation task, and interaction outcome task. Evaluating seven recent MLLMs under verbalized-vision and direct-vision reveals a clear gap between local role enactment and interaction management: role-specific expression and conflict handling are near saturation, whereas interaction regulation and visually grounded outcome achievement remain substantially more difficult. The code is released at https://github.com/JunsWan/AgentViSS, and the dataset is available at https://huggingface.co/datasets/JunsWan/AgentViSS.