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01.
arXiv (CS.LG) 2026-06-11

Enhancing Spectral Embedding through Robust and Flexible Knowledge Transfer in Electronic Health Records

arXiv:2606.11570v1 Announce Type: cross Abstract: We propose a spectral-based, unsupervised representation learning framework to derive low-dimensional embeddings for clinical concepts and patients in rare disease cohorts from electronic health records, where data are high-dimensional but sample sizes are limited. To overcome this challenge, we incorporate a knowledge matrix extracted from a broader population that shares a partially overlapping subspace with the rare-disease cohort. Our method departs from existing approaches by relaxing restrictive one-to-one signal-alignment assumptions between the latent data matrix and knowledge matrix, allowing more flexible and realistic forms of structured sharing. We introduce a novel two-step spectral embedding procedure: first, we identify and remove irrelevant components from the knowledge matrix; then, we apply a projection-based method to separately recover shared and heterogeneous components. Simulations and an analysis of a real-world multiple sclerosis cohort show that the proposed method outperforms competing approaches, particularly in challenging scenarios where shared signals are weak and only partially aligned, as is common in rare-disease data.

02.
bioRxiv (Bioinfo) 2026-06-21

DeepCDS: Ab initio coding sequence prediction in prokaryotic short reads

Accurate coding sequence prediction in short prokaryotic metagenomic reads remains challenging due to sequence fragmentation, unknown sequence origins, and sequencing errors. Here we introduce DeepCDS, a deep learning-based ab initio coding sequence predictor trained on short prokaryotic sequences with and without simulated Illumina-like sequencing errors. DeepCDS integrates ESM-2 protein language model embeddings with nucleotide-level information to predict complete and fragmented coding sequence regions. Benchmarking on 215 phylogenetically diverse prokaryotic organisms demonstrates that DeepCDS consistently outperforms current state-of-the-art methods in coding sequence detection, start and stop codon localization, and robustness to different sequencing error profiles, while remaining operational at shorter sequence lengths than existing tools support. These findings demonstrate that protein language models capture distinct signals relevant for nucleotide-level coding sequence detection, especially at very short lengths. Ultimately, DeepCDS may help uncover the functional potential of the vast microbial diversity that remains genomically uncharacterized.

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

Demystifying Variance in Circuit Discovery of LLMs

arXiv:2606.16920v1 Announce Type: cross Abstract: Circuit discovery is a key technique in mechanistic interpretability to pinpoint the model components that are crucial for performing a given task. Although the current state-of-the-art method (EAP-IG) performs well on the metric of (un)faithfulness, it suffers from substantial variability. This includes resampling variance, where the circuit changes when we probe with a new batch of data from the same distribution; rephrasing variance, where the discovered circuit shifts when the prompts are rephrased; and sample-wise variance, where a circuit with low population unfaithfulness exhibits large fluctuations in unfaithfulness across individual samples. This paper studies the roots of these variances. We demonstrate that CEAP, our new circuit discovery method that improves upon EAP-IG with a theoretical guarantee, can substantially lessen resampling variance. We further show that rephrasing variance arises because prompts with different templates tend to activate different circuits in the model. This leads us to argue that it may be challenging to find a comprehensive circuit that explains and controls the model's behavior on a task, which can be expressed in countless templates, suggesting that LLMs may be inherently hard to steer. We show that sparsity, which has been claimed to form more compact and interpretable task circuits, fails to solve this problem. Regarding sample-wise variance, we argue that it is largely benign: extremely poor unfaithfulness scores often stem from how unfaithfulness is defined, rather than from defects in the measured circuits. We show that the magnitude of unfaithfulness is affected by selective contribution scaling, a neural mechanism that accounts for the extremely poor scores sometimes observed.

04.
arXiv (CS.LG) 2026-06-19

AgentArmor: A Framework, Evaluation, \& Mitigation of Coding Agent Failures

arXiv:2606.19380v1 Announce Type: cross Abstract: Software engineering and deployment are increasingly being delegated to AI coding agents. The scale of their adoption is surfacing rare, but highly destructive, failure modes. In this paper, we study these failure modes as stemming from three distinct mechanisms: underspecification, where default model behavior is unsafe; capability errors, where the safe action is available but the model does not adhere to it due to bias or capability limitations; and agent harness errors, where the model fails to execute the safe action through the harness. We evaluate these across 8 different evaluations, each inspired by real-life deployment failures, totaling 20 coding environments and 59 synthetic transcript templates. Based on this evaluation, we propose AgentArmor, an agent harness modification, to mitigate these errors. By adding an extended system prompt, a separate command classifier, a ``3 strikes'' policy, deterministic guardrails, and tools for the agent to edit its own context, we show that AgentArmor is safer across a statistically significant number of samples. Thus, we suggest concrete mitigations for current coding agents and a design philosophy for future agent harness features.

05.
arXiv (quant-ph) 2026-06-11

The Simplified Stabilizer ZX-Calculus is Minimal

arXiv:2606.12383v1 Announce Type: new Abstract: The stabilizer fragment of the ZX calculus is amongst the most important fragments of the theory. The closely related Clifford+T fragment is approximately universal (arXiv:1705.11151). Additionally, the stabilizer calculus can be described by a small collection of rewrites, most of which have been shown to be necessary (arXiv:1709.08903). However, two rules, describing the red/green compact-structure coincidence and the important bialgebra law, had not been shown to be necessary. We present a countermodel-style argument showing that both of these rules are individually necessary relative to the connectivity meta-rule of Backens–Perdrix–Wang (arXiv:1709.08903), and hence establish that the rule set presented in arXiv:1709.08903 has no redundant rewrite rule.

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

A2SG:Adaptive and Asymmetric Surrogate Gradients for Training Deep Spiking Neural Networks

Training deep spiking neural networks (SNNs) remains challenging due to sharp loss landscapes and temporal inconsistency caused by surrogate gradients. To address these challenges, we propose a unified framework: adaptive and asymmetric surrogate gradients A2SG. The adaptive gradients adjust an effective window for spatio-temporal adaptation, reducing spatial gradient variation and maintaining directional consistency of gradients over time. The asymmetric gradients reflect neuronal dynamics by assigning larger gradients to neurons with higher membrane potentials, and we prove that they yield lower variation than symmetric surrogates. Our analysis further establishes a direct connection between local gradient variation and the curvature of the loss landscape, providing a principled explanation for how A2SG promotes convergence to flatter minima and improves generalization. We conduct extensive experiments on diverse models, including CNN-based and Transformer-based SNNs, across various tasks such as image classification using both static and neuromorphic datasets, as well as segmentation. The results demonstrate that A2SG consistently improves accuracy and energy efficiency, establishing it as a general and reliable solution for training deep SNNs. Our code is available at https://github.com/KIST-NCL/A2SG.git.

07.
arXiv (CS.AI) 2026-06-18

AI Sovereignty as National Learning Capacity: A Human-Centered Learning Mechanics Viewpoint on France, the United States, and China

arXiv:2606.00729v2 Announce Type: replace Abstract: Artificial intelligence in France is often discussed through separate dimensions such as investment, compute, regulation, employment, sovereignty, and education. This viewpoint paper proposes a unified interpretation: France can be analyzed as a national AI learning system. Building on Human-Centered Learning Mechanics (HCLM), we use HCLM not as a validated econometric model, but as a conceptual and diagnostic lens for interpreting national AI development as a balance between information injection, absorptive capacity, and institutional dissipation. Information injection includes compute, data, talent, research, capital, industrial deployment, and policy experimentation. Institutional dissipation refers to avoidable frictions such as administrative overload, coordination failures, energy constraints, regulatory uncertainty, talent mobility pressures, and weak industrial absorption. Regulation is not treated as mere friction: adaptive governance, trusted data spaces, and safety-oriented standards may increase long-term learning capacity by improving legitimacy, interoperability, and social trust. The central claim is not that a country follows neural-network equations, but that AI sovereignty depends on how effectively it converts distributed information into absorbed, coordinated, and socially legitimate capability. The paper connects HCLM with neural scaling laws, endogenous growth theory, creative destruction, absorptive capacity, and coordination mechanisms. It offers a formal heuristic, policy indicators, illustrative scenarios, and implications for France. The numerical results are diagnostic scenarios, not econometric estimates or official rankings. The proposed viewpoint reframes AI policy as the governance of an open, strategic, non-equilibrium learning system that should be tested with historical and cross-country data.

08.
Nature (Science) 2026-06-10

Human migration has surged since 2000 — these maps reveal where people are going

Modelling with artificial-intelligence tools has filled gaps in migration data, revealing detailed global population movements from 1990 to 2023. Modelling with artificial-intelligence tools has filled gaps in migration data, revealing detailed global population movements from 1990 to 2023.

09.
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.

10.
arXiv (math.PR) 2026-06-16

Balanced affine Motzkin paths: Pearson geometry and global endpoint asymptotics

arXiv:2601.17634v2 Announce Type: replace Abstract: We study endpoint distributions of balanced affine weighted Motzkin paths. In the balanced case, the generating-function equation has Pearson-type characteristic geometry. We show that this geometry controls the terminal-height law globally: the characteristic escape time determines the limiting cumulant generating function, the large-deviation rate function, and the ray-scale asymptotics. Thus the usual Gaussian window is only the local quadratic approximation to a global Pearson-driven profile. For finite sizes, we prove a uniform Daniels saddlepoint approximation in the one-dominant-singularity regimes and identify the exceptional antipodal case requiring a lattice/interference correction.

11.
arXiv (quant-ph) 2026-06-17

Demultiplexing Generalized Information via Quantum Transmission Lines

arXiv:2606.17894v1 Announce Type: new Abstract: Demultiplexers are the fundamental primitives of network architecture, enabling perfect routing of an input classical signal to a designated one, among multiple output ports. Quantum transmission lines, having access to the quantum systems directly, are able to transmit both the classical and quantum information encoded in quantum systems. A natural question therefore emerges that whether the scrambled classical and quantum information in a quantum system can be perfectly demultiplexed in the designated classical and quantum output ports? Here we answer this question by introducing a quantum to quantum-classical device, namely the quantum demultiplexer (Q-DEMUX). We characterize the class of Q-DEMUXs enabling perfect routing of both the classical and the quantum information along with their simple circuit realizations. Our results highlight an explicit connection between the strength of a Q-DEMUX with the incompatibility of quantum instruments. Finally, we extend the notion in a stronger variant where the sender is oblivious regarding the nature of the data to be transmitted through the Q-DEMUX.

12.
arXiv (CS.CL) 2026-06-11

Rewrite to Translate, Translate to Reward: Reinforcement Learning for Source Rewriting in Machine Translation

Rewriting source text with large language models (LLMs) before translation has been shown to improve machine translation (MT) quality. However, we find that prompt-based rewriting can degrade translation quality rather than improve it, particularly when smaller LLMs, such as 4B-parameter models, are used. We argue that this limitation stems from the difficulty of controlling rewriting behavior through natural-language prompts alone: a rewrite is useful only if it improves downstream translation, yet existing prompt-based methods do not explicitly optimize for this signal. To address this issue, we propose RLSR (Reinforcement Learning for Source Rewriting), a reinforcement learning framework that trains the rewriting model with a reward based on the downstream translation-quality improvement produced by each rewrite. Experiments across six MT systems and 16 language pairs show that our 4B RLSR-trained rewriting models significantly outperform both the no-rewriting baseline and prompt-based rewriting baselines at the same model scale, while remaining competitive with baselines that use a 235B LLM.

13.
arXiv (quant-ph) 2026-06-17

Practical Tests and Witnesses of Fermionic non-Gaussianity

arXiv:2605.26218v2 Announce Type: replace Abstract: Fermionic Gaussian states describe free fermions and underlie the mean-field picture of matter, from metals to superconductors; they are also efficiently simulable on classical computers. Departures from Gaussianity – the correlations produced by interactions – are therefore what make a fermionic system hard to simulate classically and useful for quantum computation, analogous to the role of magic in stabilizer-based quantum computation. Yet detecting and quantifying such non-Gaussianity at scale has remained challenging. Here we introduce practical tests and witnesses of fermionic non-Gaussianity built on fermionic antiflatness, a measure derived from the two-point covariance matrix. We estimate it with two protocols – a two-copy Bell measurement and a single-copy scheme using commuting Majorana bilinears – that determine whether a state is Gaussian or far from it at lower measurement cost than existing approaches, using only operations native to fault-tolerant hardware. For mixed states, a purity-corrected witness certifies non-Gaussianity and remains robust under strong noise; running it on the IQM quantum processor, we find that noise can both reduce and enhance non-Gaussianity. Finally, we show that preparing pseudorandom fermionic states requires extensive non-Gaussianity. Together, these tools enable the study and certification of non-Gaussian fermionic resources on present-day quantum devices.

14.
arXiv (CS.CV) 2026-06-17

DiffAttn: Diffusion-Based Drivers' Visual Attention Prediction with LLM-Enhanced Semantic Reasoning

Drivers' visual attention provides critical cues for anticipating latent hazards and directly shapes decision-making and control maneuvers, where its absence can compromise traffic safety. To emulate drivers' perception patterns and advance visual attention prediction for intelligent vehicles, we propose DiffAttn, a diffusion-based framework that formulates this task as a conditional diffusion-denoising process, enabling more accurate modeling of drivers' attention. To capture both local and global scene features, we adopt Swin Transformer as encoder and design a decoder that combines a Feature Fusion Pyramid for cross-layer interaction with dense, multi-scale conditional diffusion to jointly enhance denoising learning and model fine-grained local and global scene contexts. Additionally, a large language model (LLM) layer is incorporated to enhance top-down semantic reasoning and improve sensitivity to safety-critical cues. Extensive experiments on four public datasets demonstrate that DiffAttn achieves state-of-the-art (SoTA) performance, surpassing most video-based, top-down-feature-driven, and LLM-enhanced baselines. Our framework further supports interpretable driver-centric scene understanding and has the potential to improve in-cabin human-machine interaction, risk perception, and drivers' state measurement in intelligent vehicles.

15.
arXiv (CS.LG) 2026-06-16

Distribution Alignment for One-Shot Federated Learning via Optimal Transport

arXiv:2606.16655v1 Announce Type: new Abstract: One-Shot Federated Learning (OSFL) addresses extreme communication regimes in which clients interact with the server only once, amplifying the impact of heterogeneous client data distributions. In particular, the interaction of domain shift and label shift across clients induces misaligned feature representations that cannot be corrected through iterative optimization. Existing OSFL methods rely on distillation, server-side generation or ensemble-based aggregation, but assume aligned representations or address domain and label shift separately. We introduce SLOT-Align (Single-round, Learning-free Optimal Transport Alignment), a geometry-aware feature harmonization framework for OSFL. SLOT-Align uses a shared frozen encoder to extract compact feature statistics, constructs a global reference via Bures-Wasserstein barycenters, and aligns local representations using closed-form geodesic optimal transport maps. The method is computationally efficient and can be combined with existing OSFL pipelines relying on frozen encoders without modifying their training procedures. Extensive experiments across multiple benchmarks, pretrained backbones, and OSFL methods show that SLOT-Align consistently improves accuracy and robustness under joint domain and label shift.

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

Do Large Language Models Always Tell The Same Stories?

Recent advances in large language models (LLMs) have enabled the generation of high-quality prose, yet the question of whether these models are capable of generating diverse outputs remains contested. In this work, we investigate the diversity of LLM-generated stories through the framework of narrative similarity. Using a contrastive framework and a dataset of human-written stories and prompts from r/WritingPrompts, we collect narrative similarity judgments across 10 representative LLMs, utilizing both human evaluations and three different automatic annotation methods. Our findings reveal a consistent trend: LLM-generated narratives are consistently more similar to each other than human-written stories are. We demonstrate that frontier models in particular converge on a ``mean'' generic narrative that approximates individual human stories but lacks the collective diversity of human authors. Finally, we show that common mitigation strategies, including negative prompting and temperature scaling, fail to meaningfully address this homogeneity.

17.
arXiv (CS.AI) 2026-06-12

Can I Buy Your KV Cache?

arXiv:2606.13361v1 Announce Type: new Abstract: Right now, across the world, AI agents are repeating the same absurd act: to read one document, they each recompute it from scratch. Every agent re-runs prefill, the most compute-intensive step a large model takes, over identical text, only to rebuild a key-value (KV) cache identical to the one the agent before it just built. The same answer, computed a million times. We make a proposal that is almost offensively simple: compute it once. Let a publisher precompute a document's KV cache, and let every other agent buy the right to load it and skip prefill. It works, and it is token-exact: loading a precomputed KV and continuing matches prefilling from scratch (24/24 greedy tokens, and at the logits level), with no accuracy cost. On Qwen3-4B, reuse is 9-50x cheaper in compute than prefill, and the gap widens with length (prefill's attention scales with L^2), so a single reuse already pays it back. Then the part that matters: where the KV lives. Shipping it fails, because KV is nearly incompressible, so per-load egress costs more than the prefill it saves. Hosting it provider-side, exactly as production prompt-caching works, removes egress entirely. The size of the prize is set by our measured compute saving: serving one hot 3774-token document to 80M agents costs ~$1.5M to re-prefill but only ~$0.03M of reuse compute (49.7x less). The 0.1x cache-read tariff APIs charge passes a 10x discount to users while sitting inside this measured envelope, so the 10x is a floor that the measured ~50x compute saving clears, and the gap to the physical ~50x is provider margin: millions of dollars per popular document. We frame the resulting agent-native prefill CDN and leave lossless KV compression and a cross-party payment layer as the open problems.

18.
medRxiv (Medicine) 2026-06-17

County Year Informatics Model for Annual and Cumulative Unique Lung Cancer Screening Eligibility in Maryland, 2026 to 2045

Purpose: Population-level lung cancer screening programs require denominators that reflect age, smoking history, geography, and changing eligibility over time. We estimated annual prevalent and 20-year cumulative unique low-dose computed tomography screening eligibility for Maryland residents under alternative screening criteria. Methods: We built a deterministic cohort-cell stock-flow simulation using Maryland county-equivalent jurisdiction projections by age, sex, and race/ethnicity, with ACS socioeconomic/nativity covariates and smoking-history priors for ever-smoked status, pack-years, and quit-years. Scenarios included USPSTF 2013 legacy, USPSTF 2021, ACS 2023/2024, a risk-model-expanded sensitivity, and ever-smoked-only capacity stress tests. Cumulative unique eligibility counted people once at first eligibility rather than summing annual prevalent person-years. Results: Under USPSTF 2021, an estimated 238,346 Maryland residents were eligible in 2026 and 245,326 in 2045. The 20-year cumulative unique denominator was 768,668, whereas naively summing annual prevalent counts produced 4,850,735 person-years, a 6.31-fold overcount. ACS 2023/2024 expanded annual eligibility to 314,616 in 2026 and cumulative unique eligibility to 902,796 by adding remote former smokers. Ever-smoked-only adult eligibility was 1,957,699 in 2026 and 3,383,683 cumulative unique over 20 years. Conclusion: A Maryland statewide screening initiative should plan from cumulative unique eligibility and county-equivalent jurisdiction-specific burden rather than annual prevalence alone. Explicit pack-year and quit-year modeling materially changes statewide and county allocation compared with current-smoking proxy models.

19.
bioRxiv (Bioinfo) 2026-06-16

RetroMol: Parsing a shared encoding from natural products and their biosynthetic gene clusters

Natural products such as polyketides and nonribosomal peptides (NRPs) are important sources of bioactive compounds, including many antibiotics. Many of them are assembled by modular enzyme complexes and further modified and diversified by tailoring reactions encoded by biosynthetic gene clusters (BGCs). Although natural products and their coding BGCs describe different data modalities of the same biochemical process, a unified language to jointly describe their biochemistry is lacking. Here we introduce a sequence-based representation of the core biosynthesis of modular natural products, which we call primary sequences, that bridges chemical structures and BGCs. We also present RetroMol, an algorithm that parses either natural product structures or their encoding BGCs into their primary sequences of natural product building blocks. RetroMol allows for similarity scoring between natural products and BGCs, enabling the retrieval of compounds, BGCs, and a combination of the two, based on their biosynthetic similarity. This can, for instance, be used to retrieve biosynthetically similar but structurally dissimilar compounds, or link natural products to candidate coding BGCs in large experimental datasets. We demonstrate the latter by rediscovering the nocardichelin B BGC as a proof of principle. We also exemplify the utility of biosynthetic similarity by showing various pairs of biosynthetically similar compounds with low structural similarity. Together, these results establish primary sequences as a shared biosynthetic encoding for natural product comparison and BGC prioritization.

20.
arXiv (CS.AI) 2026-06-15

TabKD: Tabular Knowledge Distillation through Interaction Diversity of Learned Feature Bins

arXiv:2603.15481v2 Announce Type: replace-cross Abstract: Data-free knowledge distillation enables model compression without original training data, critical for privacy-sensitive tabular domains. However, existing methods does not perform well on tabular data because they do not explicitly address feature interactions, the fundamental way tabular models encode predictive knowledge. We identify interaction diversity, systematic coverage of feature combinations, as an essential requirement for effective tabular distillation. To operationalize this insight, we propose TabKD, which learns adaptive feature bins aligned with teacher decision boundaries, then generates synthetic queries that maximize pairwise interaction coverage. Across 4 benchmark datasets and 4 teacher architectures, TabKD achieves highest student-teacher agreement in 14 out of 16 configurations, outperforming 5 state-of-the-art baselines. We further show that interaction coverage strongly correlates with distillation quality, validating our core hypothesis. Our work establishes interaction-focused exploration as a principled framework for tabular model extraction.

21.
arXiv (CS.CV) 2026-06-16

Effective and Low-cost Lane-based Map Localization for Vehicle-Centric Route Generation

Driver-centric route representation plays a vital role in intuitive driving guidance systems. This paper presents OLRA, a low-cost, map-localization-based framework that derives driver-view-aligned routes by matching map-based navigation routes with camera-detected lane markings. This alignment process mutually enhances vehicle localization accuracy and visual route consistency. To bridge the evaluation gap across different paradigms, we introduce practical route evaluation metrics and benchmark OLRA against OpenPilot, a representative direct-generation approach. Experimental results on the nuScenes dataset demonstrate that OLRA outperforms OpenPilot in complex road segments and in route estimation at distance beyond 20 meters, achieving lower overall Euclidean error. This study is expected to promote future research in low-cost, maplocalization-based route generation methods.

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

Edge Flow: A Tractable and Predictive Continuous-Time Model for Gradient Descent at the Edge of Stability

arXiv:2606.18080v1 Announce Type: new Abstract: Gradient descent in deep learning may operate at the edge of stability (EoS), a regime in which the largest eigenvalue of the loss Hessian hovers near the stability threshold $2/\eta$, where $\eta$ is the learning rate. Classical analysis tools such as gradient flow and the descent lemma do not apply here, motivating the search for a continuous-time model valid at EoS. We propose Edge Flow, a system of three coupled ordinary differential equations that provides a tractable, faithful, and predictive model of gradient descent dynamics at EoS. Edge Flow decomposes the dynamics into a center, an oscillation direction, and an oscillation magnitude. The center follows a modified gradient flow on a symmetrized loss; the direction tracks a top eigenvector of the Hessian via Rayleigh quotient dynamics; and the magnitude grows or decays exponentially depending on whether the sharpness exceeds or falls below the threshold $2/\eta$. Crucially, sharpness stabilization emerges from the coupled dynamics via a self-stabilization feedback loop. Discretizing Edge Flow only requires two gradient evaluations and one Hessian–vector product at each iteration. We demonstrate empirically that Edge Flow tracks the dynamics of gradient descent at least as faithfully as previously proposed continuous-time EoS models, while in addition resolving the oscillation of the sharpness at the onset of EoS, and that it provides a principled framework for understanding and mitigating instabilities in this regime.

23.
arXiv (CS.AI) 2026-06-16

S-SPPO: Semantic-Calibrated Self-Play Preference Optimization

arXiv:2606.01561v2 Announce Type: replace Abstract: Aligning Large Language Models (LLMs) with human preferences is often formulated via Direct Preference Optimization (DPO). However, the standard Bradley-Terry instantiation of DPO is limited in modeling common departures from transitivity in human preferences. To address this, recent work has introduced Self-Play Preference Optimization (SPPO), which iteratively refines the policy by training on self-generated win-lose pairs. Our investigation, however, reveals a critical instability in SPPO: the optimization is prone to policy degeneration when the preference oracle assigns overly confident wins to semantically indistinguishable responses. To mitigate this, we propose S-SPPO, a dual-space semantic calibration framework comprising: i) Supervision Calibration via semantic gating, which anneals win rate targets toward the maximum-entropy baseline as semantic overlap increases; and ii) Representation Calibration via latent repulsion to enforce geometric diversity to prevent manifold collapse and maintain latent diversity between chosen and rejected samples. Theoretically, we show that the calibration preserves the constant-sum game structure, facilitating convergence to a Nash Equilibrium. Empirically, S-SPPO avoids the performance degradation seen in prior methods, achieving 52.19% win rate and 47.46% length-controlled win rate on AlpacaEval 2.0 with Llama-3-8B, without using additional human-annotated preferences during training. The code will be available at https://github.com/xiwenc1/s-sppo.

24.
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.

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

Convergence Rate Analysis of the AdamW-style Shampoo: Unifying One-Sided and Two-Sided Preconditioning

arXiv:2601.07326v4 Announce Type: replace-cross Abstract: This paper studies AdamW-style Shampoo, an effective variant of the classical Shampoo that won the external tuning track of the AlgoPerf neural network training competition. Our analysis unifies one-sided and two-sided preconditioning. When the exponents of the two preconditioners sum to $1/2$, we establish the convergence rate $\frac{1}{K}\sum_{k=1}^KE\left[||\nabla f(X_k)||_*\right]\leq O(\frac{\sqrt{m+n}C}{K^{1/4}})$, where $K$ represents the number of iterations, $(m,n)$ denotes the dimensions of the matrix-valued parameters, and $C$ matches the constant appearing in the optimal convergence rate of SGD. Theoretically, the nuclear norm and Frobenius norm satisfy $||\nabla f(X)||_F\leq ||\nabla f(X)||_*\leq \sqrt{\min\{m,n\}}||\nabla f(X)||_F$, which suggests that our convergence rate is analogous to the optimal $\frac{1}{K}\sum_{k=1}^KE\left[||\nabla f(X_k)||_F\right]\leq O(\frac{C}{K^{1/4}})$ convergence rate of SGD in the ideal case where $||\nabla f(X)||_*= \Theta(\sqrt{\min\{m,n\}})||\nabla f(X)||_F$ and $m$ and $n$ are of comparable magnitude. Then, we extend our analysis to settings where the preconditioning exponents do not sum to 1/2, and establish convergence with an explicit but more involved rate.