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

PhyloSDF: Phylogenetically-Conditioned Neural Generation of 3D Skull Morphology via Residual Flow Matching

Generating novel, biologically plausible three-dimensional morphological structures is a fundamental challenge in computational evolutionary biology, hampered by extreme data scarcity and the requirement that generated shapes respect phylogenetic relationships among species. In this work, we present PhyloSDF, a phylogenetically-conditioned neural generative model for 3D biological morphology that integrates two innovations: (1) a DeepSDF auto-decoder regularized by a novel Phylogenetic Consistency Loss that structures the latent space to correlate with evolutionary distances (Pearson r=0.993); (2) a Residual Conditional Flow Matching (Residual CFM) architecture that factorizes generation into analytic species-centroid lookup and learned residual prediction, enabling generation from as few as ~4 specimens per species. We evaluate PhyloSDF on 100 micro-CT-scanned skulls of Darwin's Finches and their relatives across 24 species. The model generates novel meshes achieving 88-129% of real intra-species variation at the code level, with all 180 generated meshes verified as non-memorized. Residual CFM surpasses denoising diffusion (which fails entirely at this scale), standard flow matching (which mode-collapses to 3-6% variation), and a Gaussian mixture baseline in both fidelity (Chamfer Distance 0.00181 vs. 0.00190) and morphometric Fr\'{e}chet distance (10,641 vs. 13,322). Leave-one-species-out experiments across 18 species demonstrate phylogenetic extrapolation capability, and smooth latent interpolations produce biologically plausible ancestral skull reconstructions.

02.
arXiv (quant-ph) 2026-06-16

Atom–photon Entanglement with a Single Trapped Cesium Atom

arXiv:2605.28968v2 Announce Type: replace Abstract: We demonstrate atom–photon entanglement using a single cesium atom trapped in an optical tweezer. Entanglement is generated by resonant excitation and subsequent spontaneous decay, which entangles the atomic Zeeman state with photon polarization. The photon is collected with a high numerical aperture objective (NA = 0.55) and coupled into a single-mode fiber, enabling atom photon measurements and measurement of the Bell-state fidelity. We obtain raw entanglement fidelity of ${\mathcal F} = 0.942(16)$ and inferred fidelity of ${\mathcal F}_inf = 0.962(26)$ after correcting independently characterized atom measurement errors. Compared with related free-space experiments using $^{87}$Rb, the multilevel structure of the relevant excited state in $^{133}$Cs requires the use of a single short excitation pulse in each entanglement attempt in order to suppress unwanted re-excitation. These results establish a free-space Cs atom–photon interface and provide a step toward dual-species Rb–Cs quantum networking.

03.
arXiv (math.PR) 2026-06-12

The censored stochastic six-vertex model and parabolic Kazhdan–Lusztig $R$-polynomials

arXiv:2606.12670v1 Announce Type: new Abstract: We introduce a censored version of the stochastic six-vertex model. We show that for parameters $b_1 < b_2$, this model started from the initial condition ${1}_{x>0}$ is stochastically dominated at any time by the blocking measure. This is a partial analog of the censoring inequality for monotone spin systems. In particular, this result allows us to control the behavior of second-class particles. The proof uses parabolic Kazhdan–Lusztig $R$-polynomials, whose appearance is explained using a connection between the stochastic six-vertex model and the Iwahori–Hecke algebras of symmetric groups. Furthermore, we find an intertwining relation for this process using normalized parabolic Kazhdan–Lusztig $R$-polynomials as an intertwining kernel.

04.
arXiv (CS.AI) 2026-06-15

AdaTKG: Adaptive Memory for Temporal Knowledge Graph Reasoning

arXiv:2605.07121v2 Announce Type: replace Abstract: Temporal knowledge graphs (TKGs) represent time-stamped relational facts and support a wide range of reasoning tasks over evolving events. However, existing methods produce entity representations that are static at the entity level, in that each representation is a function of learned parameters only and retains no trace of the interactions in which the entity has participated. In this paper, we depart from this static view and propose that each entity be modeled as an adaptive process whose representation is refined every time the entity participates in a fact. To this end, we propose AdaTKG, which maintains a per-entity memory that is updated with every observed interaction, with the memory accumulating online and predictions improving as more interactions arrive. Specifically, we instantiate the memory update as a learnable exponential moving average governed by a single shared scalar instead of using learnable parameters for each entity, enabling AdaTKG to handle entities unseen during training. Extensive experiments confirm consistent gains over TKG baselines, demonstrating the effectiveness of adaptive memory. Code is available at: https://github.com/seunghan96/AdaTKG

05.
arXiv (CS.CL) 2026-06-12

SafeLLM: Extraction as a Hallucination-Resistant Alternative to Rewriting in Safety-Critical Settings

Large language models (LLMs) are increasingly used to access organisational documentation, including standard operating procedures (SOPs), HR policies and institutional guidelines. However, retrieval-augmented generation (RAG) systems that rely on free-form rewriting can introduce hallucinations and unstable trade-offs between completeness and conciseness, particularly in safety- and compliance-critical settings. Objectives: To evaluate extraction as a hallucination-resistant alternative to rewriting-based RAG and compare strategies that balance precision, recall and safety across document types and model scales. Methods: We compare multiple prompting strategies, including line-number-based source selection, extraction of relevant guideline sentences with explicit safety annotations, and a multi-stage pipeline that refines draft answers using supporting evidence from source guidelines. Experiments are conducted on documents of varying length and structure, including local NHS acute care and oncology guidelines and UK-wide NICE guidelines, using both frontier-scale and locally deployable models. Performance is assessed using automatic metrics and human expert evaluation of relevance and completeness. Results: Line-number selection achieves the strongest results, outperforming direct copying and safety-focused strategies across both large and small models while maintaining high term recall (up to 95%) and close alignment with source text. Safety-oriented approaches improve precision but introduce systematic omissions, while multi-stage filtering further amplifies this trade-off. Performance varies with document structure: line-based extraction excels in protocol-like content, whereas alternative strategies perform better on more verbose documents (up to 97% term recall).

06.
PLOS Computational Biology 2026-06-22

Adhesion and polarity-driven morphogenesis: Mechanisms and constraints in tissue formation

by Yoshiyuki T. Nakamura, Chikara Furusawa, Kunihiko Kaneko Embryonic development in multicellular organisms exhibits diverse morphogenetic patterns, which can generally be categorized into fundamental types such as monolayer and multilayer spheres, as well as cell masses. Furthermore, we identify two distinct processes for the formation of spherical structures. These basic patterns are thought to be governed by the microscopic properties of intercellular adhesion. However, the specific mechanisms linking the microscopic factors to the emergence of distinct macroscopic morphogenetic patterns remain poorly understood. In this study, we explore how different morphogenetic patterns arise by employing a computational model that incorporates intercellular adhesion and polarity. Our results demonstrate that all fundamental morphogenetic patterns can be generated through the interplay of two key parameters: the polarity strength of the cell and the regulation of polarity via mechanical signals. Furthermore, analytical considerations reveal key mechanisms underlying the formation of these patterns. These findings highlight the critical role of physical constraints in morphogenesis and suggest potential applications to the design of artificial tissues and organoids.

07.
bioRxiv (Bioinfo) 2026-06-10

Promera: a unified model for biomolecular structure prediction, filtering, and design

Generative models have become staple tools for modeling and designing biomolecular structures. However, although these tools have improved in structural prediction accuracy, their ability to filter designed binders—an essential use case—remains insufficient; whereas design methods have focused more on unconstrained binder generation rather than capabilities enabled by controllable design. We introduce Promera, a unified generative model that combines all-atom structure prediction with improved filtering and controllable design. We find that Promera's confidence metrics are more accurate for filtering binders from non-binders for both miniproteins and nanobodies, while its co-folding performance surpasses popular open-source models (OpenFold3-p2, Boltz-2) on therapeutically relevant categories. As a design model, Promera generates binders by predicting masked protein sequences with optional epitope, paratope, and template constraints. Remarkably, our nanobody designs match the in silico success rates from backprop-based techniques (mBER) when evaluated under co-folding confidence filters. We further provide two in silico demonstrations of the the versatile capabilities of our design method: epitope targeting of the Andes hantavirus glycoprotein with VHHs and active state stabilization of the beta-2 andrenergic GPCR. We conclude by proposing a scaling law for co-folding models, suggesting a path for further performance improvement.

08.
arXiv (CS.CL) 2026-06-12

EvoArena: Tracking Memory Evolution for Robust LLM Agents in Dynamic Environments

Large language model (LLM) agents have achieved strong performance on a wide range of benchmarks, yet most evaluations assume static environments. In contrast, real-world deployment is inherently dynamic, requiring agents to continually align their knowledge, skills, and behavior with changing environments and updated task conditions. To address this gap, we introduce EvoArena, a benchmark suite that models environment changes as sequences of progressive updates across terminal, software, and social domains. We further propose EvoMem, a patch-based memory paradigm that records memory evolution as structured update histories, enabling agents to reason about environmental evolution through changes in their memory. Experiments show that current agents struggle on EvoArena, achieving an average accuracy of 39.6% across evolving terminal, software, and social-preference domains. EvoMem consistently improves performance, yielding an average gain of 1.5% on EvoArena and also improving standard benchmarks such as GAIA and LoCoMo by 6.1% and 4.8%. Beyond individual tasks, EvoMem further improves chain-level accuracy by 3.7% on EvoArena, where success requires completing a consecutive sequence of related evolutionary subtasks. Mechanistic analysis shows that EvoMem improves evidence capture in the memory, indicating better preservation of complete evolving environment states. Our results highlight the importance of modeling evolution in both evaluation and memory for reliable agent deployment.

09.
arXiv (quant-ph) 2026-06-17

Optimal Calibration of Quantum Network Links

arXiv:2606.18167v1 Announce Type: new Abstract: The reliable distribution of entanglement is essential for the effective operation of quantum networks. Due to fundamental differences between quantum and classical communication systems, it is necessary to develop specialised algorithms and protocols that also account for quantum-specific constraints. In this work, we focus on the issue of recalibration. As suggested by recent experimental studies, the process of local entanglement generation in a quantum link degrades over time due to environmental changes that have to be estimated and compensated via a calibration operation, during which the link is not available. Therefore, in such a quantum network, every link alternates between an activation period, during which it operates normally, and a calibration period, during which it cannot participate in the end-to-end entanglement distribution, thereby creating a trade-off between link quality (the fidelity of generated pairs, which decays during activation) and availability (the fraction of time the link is usable, which calibration reduces). We develop analytically a protocol for optimally assigning activation periods to each link in linear quantum repeater chains, subject to any general end-to-end fidelity requirements and local initial fidelity thresholds. Building on this foundation, we extend to general quantum networks, where multiple paths may cross at common links, proposing a heuristic approach evaluated in simulations and compared with a benchmark, numerical approach, and theoretical bounds.

10.
arXiv (CS.LG) 2026-06-16

How Post-Training Shapes Biological Reasoning Models

arXiv:2606.16517v1 Announce Type: new Abstract: Scientific reasoning models for biology combine language models with foundation models trained on multimodal biological data, including DNA, RNA, and proteins. These models are built through post-training, yet how each stage shapes reasoning and generalization remains poorly understood. We study when post-training improves performance and when it induces over-specialization. Across genomics, transcriptomics, and proteins, we train and evaluate more than 100 biological reasoning models under controlled variation in backbone, continued pre-training (CPT), supervised fine-tuning (SFT), and reinforcement learning (RL), measuring both in-domain (ID) and out-of-domain (OOD) performance. We find that each post-training stage reshapes generalization in a distinct way rather than contributing uniform gains. CPT improves downstream performance by aligning models with biological language. SFT consistently increases ID performance but causes OOD performance to peak early and decline as models fit the training distribution. RL, when applied to strong SFT checkpoints with aligned rewards, improves OOD performance and partially recovers generalization. These results show that biological reasoning does not improve monotonically with additional supervision or compute. Instead, performance depends on how training stages are composed. Under fixed post-training budgets, the strongest ID-OOD trade-off comes from brief SFT, larger RL allocations, and asymmetric adaptation capacity across stages.

11.
arXiv (CS.LG) 2026-06-17

Diagnosing and Repairing Shape-Prior Shortcuts in Long-Range Single-Shot Fringe Projection Profilometry

arXiv:2606.17093v1 Announce Type: new Abstract: Learning-based single-shot fringe projection profilometry (FPP) has been studied mostly at close range. The long-range regime (standoff beyond 1 m) remains largely unaddressed: inverse-square intensity falloff lowers fringe signal-to-noise ratio and degrades physical ground truth, the single-shot problem is ill-posed because fringe-order information is absent from one image, and these architectures have not been studied mechanistically. We present a diagnose-repair-verify study using mechanistic interpretability (MI) and conformal uncertainty quantification (UQ) as convergent diagnostics: they agree on one physical failure locus, driving and verifying an architectural repair. On a photorealistic synthetic benchmark (15,600 fringe images, 50 objects at 1.5-2.1 m), a best UNet baseline reaches 14.54 mm object mean absolute error (MAE). Three probes (linear probing, Grad-CAM, flat-plane out-of-distribution test) converge: the baseline solves the task via object-boundary shape priors rather than fringe-phase decoding. We repair this with PhiCalNet, which outputs wrapped phase rather than depth and applies a fixed differentiable calibration layer mapping phase to depth, removing the shape-prior solution from the hypothesis space architecturally rather than by a loss penalty. A physics-informed loss that enforces the same physics as a soft penalty on a depth-regressing network yields no measurable gain, isolating the architecture as the operative factor. PhiCalNet reduces object MAE 3.3x to 4.46 mm; the residual is carried by 0.103% of pixels at the +/-pi wrap discontinuity. Pixel-wise conformal UQ confirms the diagnosis: rejecting the top 5% of object pixels by snapshot disagreement cuts PhiCalNet RMSE by 64% (20.6->7.4 mm) versus 3.5% for the baseline. MI and UQ converge on the same failure locus.

12.
PLOS Computational Biology 2026-06-15

Fung-AI: An AI/ML-driven pipeline for antifungal peptide discovery

by Daniel S. Berman, Libby M. Lewis, Tom D. Curtis, Olivia N. Tiburzi, Daniel F. Q. Smith, Arturo Casadevall, Laura J. Dunphy Emerging fungal pathogens represent a concerning threat to both global health and food security. In this study, we aimed to address our rising vulnerability to fungal pathogens through the development of the Fung-AI pipeline: an AI/ML-driven approach for antifungal discovery. A generative adversarial network (GAN) was trained to generate novel candidate antifungal peptide sequences. Next, in silico antifungal and hemolytic classifiers were built to further prioritize AI-generated peptides for experimental validation. From a pool of ~10,000 candidates, thirteen peptides were selected for testing over two-stages of experimentation. Five peptides were found to display mild antifungal activity against the wheat pathogen, Fusarium graminearum, with minimal inhibitory concentrations (MICs) ranging from 250 µg/mL to 500 µg/mL. Four of the five peptides also showed activity against the human pathogen, Candida albicans (MIC: 500 µg/mL). Two of our AI-generated antifungal peptides additionally demonstrated low cytotoxicity in HepG2 human liver carcinoma cells (LC50 > 704.2 µg/mL) indicating that they may be useful as scaffolds for future optimization for therapeutic applications. None of our peptides were found to considerably inhibit the emerging pathogen C. auris, suggesting the need for pathogen-specific down-selection of candidate peptides. Overall, we present a proof-of-principle, generative-AI-based approach for the rapid design of de novo antifungal peptides.

13.
arXiv (CS.AI) 2026-06-12

Equivariant Flow Matching for Symmetry-Breaking Bifurcation Problems

arXiv:2509.03340v4 Announce Type: replace-cross Abstract: Bifurcation phenomena in nonlinear dynamical systems often lead to multiple coexisting stable solutions, particularly in the presence of symmetry breaking. Deterministic machine learning models are unable to capture this multiplicity, averaging over solutions and failing to represent lower-symmetry outcomes. In this work, we formalize the use of generative AI, specifically flow matching, as a principled way to model the full probability distribution over bifurcation outcomes. Our approach builds on existing techniques by combining flow matching with equivariant architectures and an optimal-transport-based coupling mechanism. We generalize equivariant flow matching to a symmetric coupling strategy that aligns predicted and target outputs under group actions, allowing accurate learning in equivariant settings. We validate our approach on a range of systems, from simple conceptual systems to physical problems such as buckling beams and the Allen–Cahn equation. The results demonstrate that the approach accurately captures multimodal distributions and symmetry-breaking bifurcations. Moreover, our results demonstrate that flow matching significantly outperforms non-probabilistic and variational methods. This offers a principled and scalable solution for modeling multistability in high-dimensional systems.

14.
arXiv (CS.AI) 2026-06-11

Irresponsible AI: big tech's influence on AI research and associated impacts

arXiv:2512.03077v2 Announce Type: replace-cross Abstract: The accelerated development, deployment and adoption of artificial intelligence systems has been fuelled by the increasing presence of big tech in the AI field. This trend has been accompanied by growing ethical concerns and intensified societal and environmental impacts. This position paper argues that irresponsible AI development is strongly driven by big tech's influence and involvement in the field. First, we examine the growing and disproportionate influence of big tech in AI research and argue that its drive for scaling and general-purpose systems is fundamentally at odds with the responsible, ethical, and sustainable development of AI. Second, we review key current environmental and societal negative impacts of AI and trace their connections to big tech's influence. Third, we discuss the underlying economic forces driving big tech's actions. Finally, as a call to action, we invite AI researchers to counter big tech's influence in irresponsible AI development through strategies that build on the responsibility of implicated actors and collective action.

15.
arXiv (CS.CV) 2026-06-11

Right Regions, Wrong Labels: Semantic Label Flips in Segmentation under Correlation Shift

The robustness of machine learning models can be compromised by spurious correlations between non-causal features in the input data and target labels. A common way to test for such correlations is to train on data where the label is strongly tied to some non-causal cue, then evaluate on examples where that tie no longer holds. This idea is well established for classification tasks, but for semantic segmentation the specific failure modes are not well understood. We show that a model may achieve reasonable overlap while assigning the wrong semantic label, swapping one plausible foreground class for another, even when object boundaries are largely correct. We focus on this semantic label-flip behaviour and quantify it with a simple diagnostic (Flip) that counts how often ground truth foreground pixels are assigned the wrong foreground identity while remaining predicted as foreground. In a setting where category and scene are correlated during training, increasing the correlation consistently widens the gap between common and rare test conditions and increases these within-object label swaps on counterfactual groups. Overall, our results motivate assessing segmentation robustness under distribution shift beyond overlap by decomposing foreground errors into correct pixels, flipped-identity pixels, and missed-to-background pixels. We also propose an entropy-based, ground truth label-free `flip-risk' score, which is computed from foreground identity uncertainty, and show that it can flag flip-prone cases at inference time. Code is available at https://github.com/acharaakshit/label-flips.

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

Learning to Share: Selective Memory for Efficient Parallel Agentic Systems

arXiv:2602.05965v2 Announce Type: replace-cross Abstract: Agentic systems solve complex tasks by coordinating multiple agents that iteratively reason, invoke tools, and exchange intermediate results. To improve robustness and solution quality, recent approaches deploy multiple agent teams running in parallel to explore diverse reasoning trajectories. However, parallel execution comes at a significant computational cost: when different teams independently reason about similar sub-problems or execute analogous steps, they repeatedly perform substantial overlapping computation. To address these limitations, in this paper, we propose Learning to Share (LTS), a learned shared-memory mechanism for parallel agentic frameworks that enables selective cross-team information reuse while controlling context growth. LTS introduces a global memory bank accessible to all teams and a lightweight controller that decides whether intermediate agent steps should be added to memory or not. The controller is trained using stepwise reinforcement learning with usage-aware credit assignment, allowing it to identify information that is globally useful across parallel executions. Experiments on the AssistantBench and GAIA benchmarks show that LTS significantly reduces overall runtime while matching or improving task performance compared to memory-free parallel baselines, demonstrating that learned memory admission is an effective strategy for improving the efficiency of parallel agentic systems. Project page: https://joefioresi718.github.io/LTS_webpage/

18.
arXiv (CS.AI) 2026-06-11

Learning to Inject: Automated Prompt Injection via Reinforcement Learning

arXiv:2602.05746v2 Announce Type: replace-cross Abstract: Prompt injection is a critical vulnerability in LLM agents, yet the strongest methods still rely on human red-teamers and hand-crafted prompts. Adapting automated jailbreak optimizers does not close this gap: jailbreaks shape models toward generic compliance, while prompt injection requires emitting specific tool calls with correct parameters. The success signal is binary, and randomly sampled suffixes almost never trigger it, so standard optimizers have no gradient to follow. We present AutoInject, a black-box reinforcement learning (RL) framework that learns adversarial suffixes for prompt injection. A learned comparison-based reward scores each candidate against the best suffix seen so far, turning the binary signal into a dense reward suitable for RL optimization. The framework supports both online query-based attacks and offline-trained transferable suffixes that need no utility access at deployment, and incorporates a utility objective when task-completion feedback is available. On AgentDojo, AutoInject outperforms template attacks, GCG, TAP, and adaptive attack across production models, with statistically significant improvements under McNemar's test with p

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

SEVRA-BENCH: Social Engineering of Vulnerabilities in Review Agents

arXiv:2606.13757v1 Announce Type: cross Abstract: Large language model (LLM) reviewers are increasingly used in pull-request (PR) workflows, where their approvals help decide which code is merged into a repository. This raises a question that benchmarks for static vulnerability detection or code generation do not address: can an automated reviewer reject a malicious contribution when the attacker controls both the code change and the accompanying PR text? We introduce SEVRA-BENCH (Social Engineering of Vulnerabilities in Review Agents), a benchmark that measures how often an automated reviewer approves such adversarial pull requests. Each malicious PR in SEVRA-BENCH is built from a real project commit that previously fixed a vulnerability listed in the Common Vulnerabilities and Exposures (CVE) database. We automatically invert that fix to restore the original vulnerable code and submit it as a pull request wrapped in one of 15 social-engineering framings, which vary the claims made, the supporting evidence, the urgency conveyed, signals of prior approval, and appeals to authority. SEVRA-BENCH contains 1,062 malicious PRs drawn from Common Vulnerabilities and Exposures (CVE)-linked fixes across the top 10 entries of the 2025 Common Weakness Enumeration (CWE) Top 25. In a realistic setting, we evaluate 8 current LLMs as code review agents on PRs that introduce vulnerabilities previously reported in public disclosures. Our results reveal a sharp gap in security capabilities between closed- and open-source models. We hope SEVRA-BENCH will serve as a valuable resource for advancing open-source models and narrowing this gap.

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

Optimal Scheduling in a Question-Answering Forum of Knowledge Workers

arXiv:2606.19759v1 Announce Type: new Abstract: As individuals turn to the Internet to find answers to questions they may have, several Question Answering (QA) forums have evolved, where users knowledgeable in certain topics can contribute their expertise to answering these requests for information. While these are currently volunteer based, we consider a future version employing knowledge workers who are experts in certain topics. In such a system, the request-answer processes forming the queuing system may utilize schedulers that assign requests in different topics to the experts in the forum, who may be able to answer them according to their expertise levels in different topics. With this model, we calculate the capacity of the system for handling the requests while keeping the system stable, and design schedulers that achieve capacity. We also investigate how collaboration between experts in answering requests can potentially increase capacity.

21.
arXiv (CS.CV) 2026-06-19

Spectral Query-Key Product Weight Steering for Training-Free VLM Hallucination Mitigation

Vision-language models (VLMs) often generate fluent but visually unsupported descriptions, especially by mentioning objects absent from the image. We propose QK Product Steering, a data-free, training-free, and zero-inference-cost weight edit for reducing object hallucination. The method directly edits the per-head query-key product, the operator that produces pre-softmax attention logits, by suppressing a small number of dominant singular modes in selected middle layers. The edited product is then mapped back to the query weights through a closed-form query-only update while keeping shared key weights fixed, making the edit compatible with grouped-query attention. We further decompose the QK product into symmetric and antisymmetric components to distinguish mutual content-similarity patterns from directional attention patterns. Across three GQA-based VLMs, QK Product Steering achieves an average relative CHAIR$_s$ reduction of $4.0\%$, while matched random-mode controls show negligible change. Interpretability ablations show that the hallucination signal is specific to dominant QK modes and is primarily localized to the symmetric mutual-attention channel. Overall, QK Product Steering offers a simple alternative to decoding-time mitigation, requiring no additional data, fine-tuning, or inference-time overhead while largely preserving general multimodal capability.

22.
arXiv (CS.LG) 2026-06-17

Toward Controllable Catalyst Inverse Design via Large-Scale Autoregressive Pretraining

arXiv:2606.17445v1 Announce Type: new Abstract: Inverse design of heterogeneous catalysts remains challenging because catalyst surfaces exhibit substantial structural complexity with coupled surface-adsorbate interactions across a vast chemical space that is difficult to explore efficiently through conventional screening alone. Although machine learning-based high-throughput screening has accelerated catalyst discovery, its efficiency inevitably declines as the search space grows, motivating the development of generative models that can directly construct catalysts with target properties. Here, we present a conditional catalyst generative model based on the Generative Pretrained Transformer architecture with a numerical embedding layer that enables the generation of catalyst structures conditioned on both categorical and continuous properties within a single autoregressive framework. The model was pretrained on 133 million catalyst structures and subsequently fine-tuned on approximately 460,000 optimized structures with associated categorical properties and binding energies for conditional generation. The resulting model achieved 98% structural validity, 95% optimization validity, and high categorical condition fidelity, with a 93 % joint match rate for adsorbate type and composition. For binding energy conditioning, the match rate of approximately 20% represents a four-fold improvement over the baseline training distribution, and the generated distributions shift systematically toward the target values, enabling a 1.5 to 4-fold improvement in screening efficiency for reaction-targeted catalyst discovery without additional fine-tuning. These results show that large-scale autoregressive pre-training, combined with explicit property conditioning, provides a practical route toward controllable catalyst generation and accelerated catalysts discovery.

23.
arXiv (CS.AI) 2026-06-12

When Smaller Wins: Dual-Stage Distillation and Pareto-Guided Compression of Liquid Neural Networks for Edge Battery Prognostics

arXiv:2601.06227v3 Announce Type: replace-cross Abstract: Battery management systems increasingly require accurate battery health prognostics under strict on-device constraints. This paper presents DLNet, a practical framework with dual-stage distillation of liquid neural networks that turns a high-capacity model into compact and edge-deployable models for battery health prediction. DLNet first applies Euler discretization to reformulate liquid dynamics for embedded compatibility. It then performs dual-stage knowledge distillation to transfer the teacher model's temporal behavior and recover it after further compression. Pareto-guided selection under joint error-cost objectives retains student models that balance accuracy and efficiency. We evaluate DLNet on a widely used dataset and validate real-device feasibility on an Arduino Nano 33 BLE Sense using int8 deployment. The final deployed student achieves a low error of 0.0066 when predicting battery health over the next 100 cycles, which is 15.4% lower than the teacher model. It reduces the model size from 616 kB to 94 kB with 84.7% reduction and takes 21 ms per inference on the device. These results support a practical smaller wins observation that a small model can match or exceed a large teacher for edge-based prognostics with proper supervision and selection. Beyond batteries, the DLNet framework can extend to other industrial analytics tasks with strict hardware constraints.

24.
arXiv (CS.CL) 2026-06-16

Your "Pro" LLM Subscription May Actually Be "Free": Exposing Fingerprint Spoofing Risks in LLM Inference Services

As Large Language Model (LLM) APIs become ubiquitous, users increasingly rely on black-box fingerprinting to verify that providers are serving the advertised premium models. However, these methods may overlook adversarial providers who manipulate model weights to cheat the fingerprint process. We introduce a novel threat termed fingerprint spoofing, where a malicious provider stealthily serves a weaker model that has been parameter-efficiently fine-tuned to mimic a stronger model, thereby evading user-side fingerprinting. We first formally prove that user-side resource constraints (i.e., finite query budgets and weak fingerprinting classifiers) make current fingerprinting vulnerable to fingerprint spoofing. Guided by this theoretical analysis, we propose GhostPrint, a cost-effective attack framework leveraging surrogate modeling, reward-ranked fine-tuning, and knowledge distillation. Extensive evaluations in both static and continual fingerprinting settings demonstrate that GhostPrint allows weak models to consistently bypass representative fingerprint methods while maintaining utility at a low fine-tuning cost, exposing a critical vulnerability in current LLM fingerprinting pipelines.

25.
arXiv (CS.AI) 2026-06-19

CRAX: Fast Safe Reinforcement Learning Benchmarking

arXiv:2606.20376v1 Announce Type: cross Abstract: Safety is a core concern for deploying reinforcement learning (RL) agents in real-world domains such as robotics and autonomous driving. While benchmarks have been central to progress in RL, existing safety benchmarks with high-fidelity 3D physics remain computationally slow, limiting large-scale experimentation and rapid prototyping. To address this gap, we propose CRAX (Constrained RL Accelerated with JAX). Built on top of the MuJoCo XLA (MJX) physics engine with realistic 3D dynamics, CRAX leverages vectorized operations and hardware acceleration, yielding up to ~100x speedups over comparable CPU-based safety benchmarks. The benchmark features six environment suites and three agent-specific tasks, each spanning three difficulty levels. Evaluating six popular safe RL methods shows that no single approach dominates across all tasks, and reveals the trade-offs between performance and safety. We find that curriculum learning across difficulty levels and safety transfer can improve performance over direct training in harder settings.