Academic Intelligence · Curated Daily

探索全球前沿学术脉络

AcademicHub 汇聚顶级期刊与预印本平台的实时文献。定制您的专属科研雷达,利用大语言模型自动生成交叉领域文献分析简报。

01.
arXiv (CS.LG) 2026-06-19

SMT-AD: a scalable quantum-inspired anomaly detection approach

arXiv:2604.06265v2 Announce Type: replace Abstract: Quantum-inspired tensor networks algorithms have shown to be effective and efficient models for machine learning tasks, including anomaly detection. Here, we propose a highly parallelizable quantum-inspired approach which we call SMT-AD from Superposition of Multiresolution Tensors for Anomaly Detection. It is based upon the superposition of bond-dimension-1 matrix product operators to transform the input data with Fourier-assisted feature embedding, where the number of learnable parameters grows linearly with feature size, embedding resolutions, and the number of additional components in the matrix product operators structure. We demonstrate successful anomaly detection when applied to standard datasets, including credit card transactions, and find that, even with minimal configurations, it achieves competitive performance against established anomaly detection baselines. Furthermore, it provides a straightforward way to reduce the weight of the model and even improve the performance by highlighting the most relevant input features.

02.
arXiv (quant-ph) 2026-06-17

Projected logical ensembles in surface codes via the random-matrix theory of quantum dots

arXiv:2606.17140v1 Announce Type: new Abstract: Measurements underpin active quantum error correction (QEC) and have been recognized as a source of novel measurement-induced many-body phenomena. Here, we study the statistical properties of post-measurement logical states arising in QEC on topological codes subject to deterministic transversal unitary gates. Upon syndrome extraction followed by maximum-likelihood decoding, a Born-weighted ensemble arises which we dub the "projected logical ensemble" (PLE). Focusing on surface codes subject to uniform single-qubit Pauli-$X$ rotations, we characterize the measurement-induced randomness of the PLE. To this end, we show that for a code with a single logical qubit, the PLE is isomorphic to an ensemble of scattering matrices describing mesoscopic quantum dots obtained from a 2D Majorana network model with suitable boundary conditions. We uncover regimes where these quantum dots are chaotic such that their scattering matrices are well-described by random matrix theory. In these regimes, the PLE approaches a universal ensemble that is maximally random up to symmetry and decoder-induced constraints. The symmetry constraints, set by stabilizer and logical operator weights, realize Altland-Zirnbauer classes D or DIII, which we both illustrate. Our results establish a fundamental connection between emergent universality concepts in mesoscopic physics, quantum many-body systems, and QEC.

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

Sobolev Approximation by Fixed-Size Neural Networks with Arbitrary Accuracy

arXiv:2606.16975v1 Announce Type: cross Abstract: In this work, we investigate new activation functions for achieving arbitrary-accuracy Sobolev approximation by fixed-size neural networks. We first show that any function in $W^{2,\infty}((a,b)^d)$ can be approximated with arbitrary accuracy, measured in the $W^{1,\infty}$-norm, by a fixed-size neural network using the Elementary Universal Activation Function ($\mathrm{EUAF}$). To extend this result to $W^{s,\infty}((a,b)^d)$ for $s\in\mathbb{N}$, we introduce a smooth activation $\mathrm{DUAF}_{\infty}$ from the family of Differentiable Universal Activation Functions ($\mathrm{DUAF}_n$). We prove that any function in $W^{s,\infty}((a,b)^d)$ can be approximated with arbitrary accuracy in the $W^{s-1,\infty}$-norm by a fixed-size $\mathrm{DUAF}_{\infty}$-activated network. We further construct sigmoidal variants $\widetilde{\mathrm{DUAF}}_n$ and show that, for every $1\leq s\leq n$, fixed-size $\widetilde{\mathrm{DUAF}}_n$-activated networks still approximate any $f\in W^{s,\infty}((a,b)^d)$ with arbitrary accuracy in the $W^{s-1,\infty}$-norm. In all these results, the width and depth bounds are computed explicitly, and the proposed activations are elementary.

04.
arXiv (CS.CL) 2026-06-16

Speaking the Language of Science: Toward a General-Purpose Generative Foundation Model for the Natural Sciences

In this report, we present LOGOS (Language Of Generative Objects in Science), a scientific generative language model that unifies heterogeneous tasks across the natural sciences within a single autoregressive framework based on a shared scientific grammar. It encodes diverse scientific objects and their spatial interactions as token sequences over a common vocabulary. By representing spatial contact and constraint patterns as discrete tokens, the model captures complex structural interactions in a purely sequential manner, without relying on explicit coordinates or geometric neural networks. This unified representation enables a wide range of downstream tasks to be formulated consistently as next-token prediction in the same grammar space, creating strong alignment between continued multi-domain pre-training and downstream objectives. Across diverse tasks, LOGOS consistently matches or outperforms domain-specific baselines, providing preliminary evidence for the feasibility of "one model fits all" in the natural sciences. We train LOGOS models at different scales (1B, 3B, and 8B parameters) and find a consistent positive correlation between model size and performance. This suggests that the future of AI for Science (AI4S) may not lie in building an independent technical stack that is separated from large language models (LLMs). Instead, it may depend on deeply aligning scientific foundation models with LLMs through shared architectures, shared training paradigms, and shared inference infrastructure, so that LLMs can truly become a new entry point for AI4S. We release the model weights and associated resources to facilitate further research.

05.
arXiv (CS.AI) 2026-06-18

Mechanism-Guided Selective Unlearning for RLVR-Induced Reasoning

arXiv:2606.19222v1 Announce Type: cross Abstract: We propose MAST (Mechanism-Aligned Selective Targeting), a mechanism-guided method for unlearning RLVR-induced reasoning with substantially lower collateral damage than standard full-parameter updates. In matched SFT/RLVR checkpoints on Qwen2.5-Math-1.5B and Qwen3-1.7B-Base, the SFT-to-RLVR increment differs sharply from the SFT update in token-level delta-log-probability, and full-parameter gradient ascent forgets only by damaging retain MATH and GSM8K. MAST ranks attention-projection tensors by off-principal energy, update magnitude, and forget-gradient coupling magnitude, then updates only the top-ranked subset. On the primary model, MAST induces statistically significant target forgetting (MATH forget 45/150 to 37/150; McNemar p=0.0078) while preserving GSM8K (+0.8 pp) and MATH retain (-0.5 pp). The advantage reproduces across seeds, NPO/SimNPO objectives, and Qwen3, where MAST preserves GSM8K while full-parameter unlearning collapses it.

06.
Science (Express) 2026-05-07

TranscriptFormer: A generative cell atlas across 1.5 billion years of evolution | Science

作者: 未知作者

Single-cell transcriptomics is revolutionizing our understanding of cellular diversity, yet comparing transcriptional programs across the tree of life remains challenging. We developed TranscriptFormer, a family of generative foundation models trained on up to 112 million cells spanning 1.53 billion years of evolution across 12 species. We demonstrate state-of-the-art performance on cell type classification, even for species separated over 685 million years of evolution, and zero-shot disease state identification in human cells. Developmental trajectories, phylogenetic relationships and cellular hierarchies emerge naturally in TranscriptFormer’s representations without any explicit training on these annotations. This work establishes a powerful framework for quantitative single-cell analysis and comparative cellular biology, thus demonstrating that universal principles of cellular organization can be learned and predicted across the tree of life.

07.
arXiv (math.PR) 2026-06-16

Pathwise structure of the three-dimensional attractive one-point interaction diffusion

作者:

arXiv:2606.08008v2 Announce Type: replace Abstract: We study the pathwise behavior of the three-dimensional attractive one-point interaction diffusion whose law was constructed by Cranston, Koralov, Molchanov and Vainberg, corresponding to the singular Schrödinger Hamiltonian \[ \frac12\Delta+\frac{\beta}{2}\delta_0, \qquad \beta>0. \] We identify a local stochastic differential equation satisfied by the process away from the origin and use it to construct a natural submartingale whose increasing component in the Doob-Meyer decomposition is supported on the set of times at which the process visits the origin. In particular, we show that the process visits the origin with positive probability and that the law conditioned on avoiding the origin is three-dimensional Wiener measure.

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

MiniMax Sparse Attention

arXiv:2606.13392v1 Announce Type: new Abstract: Ultra-long-context capability is becoming indispensable for frontier LLMs: agentic workflows, repository-scale code reasoning, and persistent memory all require the model to jointly attend over hundreds of thousands to millions of tokens, yet the quadratic cost of softmax attention makes this untenable at deployment scale. We introduce MiniMax Sparse Attention (MSA), a blockwise sparse attention built upon Grouped Query Attention (GQA). A lightweight Index Branch scores key-value blocks and independently selects a Top-k subset for each GQA group, enabling group-specific sparse retrieval while maintaining efficient block-level execution; the Main Branch then performs exact block-sparse attention over only the selected blocks. Designed around a principle of simplicity and scalability, MSA is deliberately streamlined, making it straightforward to deploy efficiently across a broad range of GPUs. To translate sparsity into practical speedups, we co-design MSA with a GPU execution path that uses exp-free Top-k selection and KV-outer sparse attention to improve tensor-core utilization under block-granular access. On a 109B-parameter model with native multimodal training, MSA performs on par with GQA while reducing per-token attention compute by 28.4x at 1M context. Paired with our co-designed kernel, MSA achieves 14.2x prefill and 7.6x decoding wall-clock speedups on H800. Our inference kernel is available at: https://github.com/MiniMax-AI/MSA. A production-grade natively multimodal model powered by MSA has been publicly released at: https://huggingface.co/MiniMaxAI/MiniMax-M3.

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

On the Stability of the Jacobian Matrix in Deep Neural Networks

arXiv:2506.08764v3 Announce Type: replace Abstract: Deep neural networks are known to suffer from exploding or vanishing gradients as depth increases, a phenomenon closely tied to the spectral behavior of the input-output Jacobian. Prior work has identified critical initialization schemes that ensure Jacobian stability, but these analyses are typically restricted to fully connected networks with i.i.d. weights. In this work, we go significantly beyond these limitations: we establish a general stability theorem for deep neural networks that accommodates sparsity (such as that introduced by pruning) and non-i.i.d., weakly correlated weights (e.g. induced by training). Our results rely on recent advances in random matrix theory, and provide rigorous guarantees for spectral stability in a much broader class of network models. This extends the theoretical foundation for initialization schemes in modern neural networks with structured and dependent randomness.

10.
arXiv (quant-ph) 2026-06-19

Random Local Stabilizer Codes in Three Dimensions without String or Self-Similar Fractal Logical Operators

作者:

arXiv:2606.19873v1 Announce Type: new Abstract: Quantum error-correcting codes (QECs) are essential components quantum computation and have deep connections to quantum phases of matter. A key obstruction to passive self-correcting QECs is the presence of string logical operators, which can generate logical errors through constant-energy-barrier processes. Haah's Codes (fracton codes) showed that three-dimensional stabilizer codes can forbid such string logical operators, but their translation-invariant structure supports self-similar fractal logical operators with a logarithmic energy barrier. We introduce the qutrit random cubic codes, a family of local qutrit Calderbank-Shor-Steane stabilizer Hamiltonians with similar cube-check structure as Haah's Code 1 but built from spatially varying stabilizers. We prove that these models retain the no-string property and numerically observe that they have properties distinct from translation-invariant fracton codes: the smallest ground-state degeneracy exponent is $k=2$ for odd $L$ and $k=4$ for even $L$; noncontractible plane-logical operators span the entire logical space; and charge-push diagnostics show that the self-similar fractal operators are absent. These results demonstrate that constrained randomness can fundamentally change the nature of stabilizer codes and improve their self-correction properties. They further point to broader families of quantum error-correcting codes and quantum phases beyond canonical topological and fracton orders.

11.
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.

13.
arXiv (CS.AI) 2026-06-11

Harness In-Context Operator Learning with Chain of Operators

arXiv:2606.12318v1 Announce Type: cross Abstract: Neural operators approximate mappings between function spaces, but often generalize poorly to other operators and usually require fine-tuning or retraining. In-Context Operator Networks (ICON) addresses this issue by prompting the model with numerical context so that the model learns specific operators from prompts and adapt to different operators without fine-tuning. However, ICON may still fail to generalize to out-of-distribution (OOD) operator tasks. Inpired by the success of harness engineering of Large Language models (LLMs), we introduce Chain of Operators (CHOP), a framework that harness a frozen ICON to OOD operator tasks without updating its parameters. Specifically, CHOP constructs a chain of operators consisting of explicit elementary transformations and the frozen ICON. Experiments on a scalar conservation law and a mean-field control problem show that CHOP reduces relative inference error over direct ICON evaluation, while each operator in the chain remains interpretable and in closed form. A chain constructed on one PDE family further generalizes to a different family, indicating shared mechanisms across harness systems.

14.
arXiv (CS.CV) 2026-06-15

ForceForget: Reinforcement Concept Removal for Enhancing Safety in Text-to-Image Models

With the advance of generative AI, the text-to-image (T2I) model has the ability to generate various contents. However, T2I models still can generate unsafe contents. To alleviate this issue, various concept erasing methods are proposed. However, existing methods tend to excessively erase unsafe concepts and suppress benign concepts contained in harmful prompts, which can negatively affect model utility. In this paper, we focus on eliminating unsafe content while maintaining model capability in safe semantic meaning interpretation by optimizing the concept erasing reward (CER) with reinforcement learning. To avoid overly content erasure, we introduce the Safe Adapter to project partial text embedding for efficient concept regulation in cross-attention layers. Extensive experiments conducted on different datasets demonstrate the effectiveness of the proposed method in alleviating unsafe content generation while preserving the high fidelity of benign images compared with existing state-of-the-art (SOTA) concept erasing methods. In terms of robustness, our method outperforms counterparts against red-teaming tools. Moreover, we showcase the proposed approach is more effective in emerging image-to-image (I2I) scenarios compared with others. Lastly, we extend our method to erase general concepts, such as artistic styles and objects. Disclaimer: This paper includes discussions of sexually explicit content that may be offensive to certain readers. All images used in this work are synthesized or from public datasets.

15.
arXiv (quant-ph) 2026-06-19

Space-time duality approach to (inhomogeneous) integrable quenches

arXiv:2606.20445v1 Announce Type: cross Abstract: Characterising the universal aspects of non-equilibrium quantum many-body dynamics is one of the key goals of this century's physics research. Progress, however, is hindered by the lack of general theoretical frameworks for studying interacting quantum matter far from equilibrium. A recent breakthrough has been the realization that several key non-equilibrium quantities, such as the rate of growth of entanglement or the fluctuations of conserved charges within finite subsystems, can be related to equilibrium properties through a space-time duality that effectively exchanges the roles of space and time. This observation effectively enables the study of non-equilibrium phenomena using tools and concepts borrowed from equilibrium statistical mechanics and thermodynamics. A first proof of principle of this framework, dubbed space-time duality approach (SDA), was provided by interacting integrable systems, where thermodynamic properties can often be characterized exactly, while dynamical quantities typically remain beyond analytical reach. Subsequent developments, however, revealed that the SDA suffered from an intrinsic ambiguity, restricting its applicability to homogeneous quenches and to charge fluctuations arising from symmetric initial states. Here we resolve this ambiguity from first principles and derive closed-form predictions for entanglement growth and charge fluctuations after general quantum quenches. We benchmark our results against the exact analytical solution of the Rule 54 quantum cellular automaton and extensive TEBD simulations of the XXZ chain. Moreover we show that, when specialised to the entanglement entropy, our framework naturally reproduces the predictions of the quasiparticle picture.

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

Multiscale Hypersonic Boundary Layer Reconstruction via Spectral Binning and Subdomain-wise Conditional Diffusion

arXiv:2606.15023v1 Announce Type: cross Abstract: We propose a multiscale probabilistic reconstruction framework for hypersonic Couette flow, where near-wall states are inferred from limited top-wall observations using conditional diffusion model. The boundary layer is divided into overlapping wall-normal subdomains, and a single height- and Mach-conditioned Elucidating Diffusion Model (EDM) is trained jointly for M=6,7,8 to sample velocity, density, pressure, and temperature fields conditioned on a top-wall boundary slice. A soft overlap inpainting strategy assembles subdomain predictions into full-volume reconstructions while maintaining inter-subdomain continuity and small-scale variability. To improve the spectral fidelity of the generated fields, we introduce a novel bounded binned spectral power (BSP) loss that preserves high-wavenumber content while remaining numerically stable across the diffusion noise schedule. Validation against direct numerical simulation data shows that the model recovers instantaneous structures, spectra, statistical profiles, correlations, and wall quantities across all training Mach numbers, while providing spatially structured uncertainty estimates. The reconstructed Mach-conditioned profiles also collapse under the Trettel-Larsson transformation, indicating consistency with compressibility scaling. These results establish the domain decomposed conditional diffusion model with a bounded binned spectral loss as an effective probabilistic surrogate for near-wall reconstruction in hypersonic wall-bounded turbulence.

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

FeedEval: Pedagogically Aligned Evaluation of LLM-Generated Essay Feedback

Going beyond the prediction of numerical scores, recent research in automated essay scoring has increasingly emphasized the generation of high-quality feedback that provides justification and actionable guidance. To mitigate the high cost of expert annotation, prior work has commonly relied on LLM-generated feedback to train essay assessment models. However, such feedback is often incorporated without explicit quality validation, resulting in the propagation of noise in downstream applications. To address this limitation, we propose FeedEval, an LLM-based framework for evaluating LLM-generated essay feedback along three pedagogically grounded dimensions: specificity, helpfulness, and validity. FeedEval employs dimension-specialized LLM evaluators trained on datasets curated in this study to assess multiple feedback candidates and select high-quality feedback for downstream use. Experiments on the ASAP++ benchmark show that FeedEval closely aligns with human expert judgments and that essay scoring models trained with FeedEval-filtered high-quality feedback achieve superior scoring performance. Furthermore, revision experiments using small LLMs show that the high-quality feedback identified by FeedEval leads to more effective essay revisions. We release our code and curated datasets at: https://github.com/BBeeChu/FeedEval.git.

18.
arXiv (CS.CL) 2026-06-16

Scaling Human and G2P Supervision for Robust Phonetic Transcription

Expert phonetic annotation is costly, especially for non-standard dialects and atypical speech. A common alternative is using Grapheme-to-Phoneme (G2P) models to auto-generate phonetic labels from text transcripts at scale. We study how automatic phonetic transcription performance scales with human and G2P supervision in English. Using a curated 80-hour benchmark spanning native, non-native and post-stroke speech, we identify a supervision quality threshold: G2P supervision helps only when fewer than 20-30 hours of human annotation are available. Beyond this threshold, it provides no significant benefit and can reduce cross-dialect robustness. What is effective after this threshold is ASR pretraining which we use to achieve a 2.3x reduction in weighted phone feature error rate over prior systems, with strong gains on non-native and aphasic speech. These results suggest that quantity-driven G2P scaling may yield diminishing returns for robust generalization.

19.
arXiv (CS.LG) 2026-06-18

On Local Population-Risk Certificates

作者:

arXiv:2606.19147v1 Announce Type: cross Abstract: This paper develops local certificates for population-risk increments around a current model. For a local candidate set \(\mathcal D\), the certificate is a two-sided confidence band for \(P({\ell_{\theta+v}-\ell_\theta})\) over \(v\in\mathcal D\). As an application, the upper endpoint of this band yields a risk-controlled update rule: an update is accepted only when its certified upper endpoint is nonpositive; otherwise the current model is retained.

20.
arXiv (CS.LG) 2026-06-16

Send a SCOUT First: Pre-hoc Reasoning for Adaptive Detector Allocation in Prompt-Injection Defense

arXiv:2605.30837v2 Announce Type: replace-cross Abstract: Prompt-injection detectors are heterogeneous: each is strong on a different slice of attacks, and none is always reliable. Yet existing systems still treat detection as a fixed single-detector pipeline, committing every request to one detector's blind spots. We reframe defense as detector allocation: given a heterogeneous pool, decide per request which detectors to run and whether to escalate to an LLM judge. Our framework SCOUT (Scalable and Controllable Outcome-prediction for Uncertainty-aware Triage) makes this decision dynamic by predicting each detector's per-sample reliability and latency from how it behaved on similar past inputs, and exposes a single safety-utility threshold to the operator (where utility bundles benign-pass rate and wall-clock). To evaluate this setting, we build SCOUT-450, a benchmark that captures the structurally complex, agent-facing injections that older prompt-injection sets under-represent. On SCOUT-450, a safety-oriented operating point reduces attack-success rate by 46% and total wall-clock by 40% relative to an always-on GPT-4o judge, at a 5.1-point benign-utility drop. SCOUT also transfers to three external benchmarks (BIPIA, IPI, and IHEval), improving the safety-utility frontier.

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

Mean-Field Parallel Decoding for Discrete Diffusion Language Models

arXiv:2606.15805v1 Announce Type: new Abstract: Discrete diffusion language models enable parallel token generation, offering a pathway to low-latency decoding. However, selecting tokens independently by marginal confidence limits effective parallelism: tokens that appear reliable in isolation can form incompatible configurations when several positions are updated at once. We introduce a training-free decoding framework that coordinates these parallel updates. At each forward pass, the method assigns a commit score to each masked position and refines these scores using pairwise interactions derived from the model's predictive distributions. A variational relaxation yields a simple fixed-point update that suppresses conflicting simultaneous commitments within a single forward pass. This mechanism allows the decoder to commit more tokens in parallel while maintaining competitive generation quality. The method is lightweight, requires no auxiliary model or retraining, and drops into existing diffusion decoding pipelines without modification. Experiments on reasoning and code-generation benchmarks show consistent improvements in the quality-latency trade-off.

22.
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.

23.
arXiv (CS.AI) 2026-06-19

LoRDO: Distributed Low-Rank Optimization with Infrequent Communication

arXiv:2602.04396v2 Announce Type: replace-cross Abstract: Distributed training of foundation models via $\texttt{DDP}$ is limited by interconnect bandwidth. While infrequent communication strategies reduce synchronization frequency, they remain bottlenecked by the memory and communication requirements of optimizer states. Low-rank optimizers can alleviate these constraints; however, in the local-update regime, workers lack access to the full-batch gradients required to compute low-rank projections, which degrades performance. We propose $\texttt{LoRDO}$, a principled framework unifying low-rank optimization with infrequent synchronization. We first demonstrate that, while global projections based on pseudo-gradients are theoretically superior, they permanently restrict the optimization trajectory to a low-rank subspace. To restore subspace exploration, we introduce a full-rank quasi-hyperbolic update. $\texttt{LoRDO}$ achieves near-parity with low-rank $\texttt{DDP}$ in language modeling and downstream tasks at model scales of $125$M–$720$M, while reducing communication by $\approx 10 \times$. Finally, we show that $\texttt{LoRDO}$ improves performance even more in very low-memory settings with small rank/batch size.

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

LLMZero: Discovering Adaptive Training Strategies for RL Post-Training via LLM Agents

RL post-training strategies are dataset-dependent and reveal a recurring empirical pattern: capacity parameters accumulate monotonically across stages, while regularization parameters predominantly oscillate in response to shifting training dynamics. This distinction matters because fixed schedules commit all parameters to fixed trajectories and therefore cannot express the non-stationary exploration-exploitation tradeoffs that regularization must track; the principle provides actionable design rules for multi-stage training. We discover this through LLMZero, a system where LLM agents search over training trajectories via tree search, diagnosing pathologies at each checkpoint and proposing coordinated multi-parameter transitions. Across 4 diverse GRPO tasks, LLMZero discovers strategies that improve over the base model by 9% to 140% relative and over grid search by 6% to 15% relative, consistently outperforming random search and the skill-based agent. The structural principle transfers across tasks, providing an explanation for why discovered strategies take qualitatively different forms yet share similar parameter dynamics.

25.
arXiv (CS.AI) 2026-06-15

A Fixed-Point Neural Operator for Size- and Functional-Transferable Hamiltonian Prediction

arXiv:2606.14498v1 Announce Type: cross Abstract: Predicting the Kohn-Sham Hamiltonian with machine learning can accelerate density functional theory while retaining access to molecular orbitals, energy levels, and electronic-structure observables that energy-only surrogates cannot resolve. Yet element-wise agreement with the converged Hamiltonian, an implicit fixed point of the self-consistent field iteration, does not determine the occupied subspace that governs orbital energies and densities. Here we present HamEvo, a neural operator that learns the single-step self-consistent update and returns the converged Hamiltonian as its fixed point. HamEvo is pre-trained on intermediate self-consistent trajectories and calibrated at equilibrium with density-matrix supervision. Across benchmarks from MD17 to drug-like QMugs, HamEvo lowers Hamiltonian errors by 35-49% over direct-regression and deep-equilibrium baselines, and predicts QMugs HOMO and LUMO energies with mean absolute errors of 0.036 and 0.053 eV, near the 1 kcal/mol chemical-accuracy scale. Few-shot fine-tuning with only 20 reference conformations extends HamEvo to molecules of up to 122 atoms, well beyond the size range covered by pre-training. With thermal molecular-dynamics sampling, HamEvo captures temperature-dependent HOMO-LUMO gap renormalization beyond the harmonic approximation. Inference is up to 242 times faster than conventional DFT.