Detecting LLM-generated code is crucial for ensuring software provenance, security, reliability, and licensing compliance. Existing training-free detectors, mostly adapted from text-based methods, rely on global statistics of the Token Perplexity Sequence (TPS) and struggle with code. We reveal a key insight: despite the convergence of global statistics, LLM-generated and human-written code differ fundamentally in their local TPS dynamics: the former shows narrow transient spikes while the latter exhibits broad sustained fluctuations. To capture this distinction, we introduce CodeRipple, a novel training-free detection framework that employs wavelet analysis to characterize TPS morphology across scales. It jointly leverages the Stationary Wavelet Transform to model fluctuation shape and the Discrete Wavelet Transform to quantify cross-scale energy distribution. Evaluated on three challenging benchmarks spanning diverse programming languages, multiple generating LLMs, and various evasion strategies, CodeRipple consistently outperforms existing training-free methods, demonstrating its superior effectiveness and generalizability without any model training. Code available at: https://github.com/yaoxingyu77/CodeRipple.
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Safety alignment of large language models currently faces a central challenge: existing alignment techniques often prioritize mitigating responses to harmful prompts at the expense of overcautious behavior, leading models to incorrectly refuse benign requests. A key goal of safe alignment is therefore to improve safety while simultaneously minimizing false refusals. In this work, we introduce Energy Landscape Steering (ELS), a novel, fine-tuning free framework designed to resolve this challenge through dynamic, inference-time intervention. We trained a lightweight, external Energy-Based Model (EBM) to assign high energy to undesirable (false refusal or jailbreak) states and low energy to desirable (helpful response or safe reject) ones. During inference, the EBM maps the LLM’s internal activations to an energy landscape, and we use the gradient of the energy function to steer the hidden states toward low-energy regions in real time. This dynamically guides the model toward desirable behavior without modifying its parameters. By decoupling behavioral control from the model’s core knowledge, ELS provides a flexible and computationally efficient solution. Extensive experiments across diverse models demonstrate its effectiveness: raising compliance on the ORB-H benchmark from 57.3% to 82.6% while maintaining the baseline safety performance. Our work establishes a promising paradigm for building LLMs that simultaneously achieve high safety and low false refusal rates.
ES4R: Speech Encoding Based on Prepositive Affective Modeling for Empathetic Response Generation
PDF ↗Empathetic speech dialogue requires not only understanding linguistic content but also perceiving rich paralinguistic information such as prosody, tone, and emotional intensity for affective understandings. Existing speech-to-speech large language models either rely on ASR transcription or use encoders to extract latent representations, often weakening affective information and contextual coherence in multi-turn dialogues. To address this, we propose ES4R, a framework for speech-based empathetic response generation. Our core innovation lies in explicitly modeling structured affective context before speech encoding, rather than relying on implicit learning by the encoder or explicit emotion supervision. Specifically, we introduce a dual-level attention mechanism to capture turn-level affective states and dialogue-level affective dynamics. The resulting affective representations are then integrated with textual semantics through speech-guided cross-modal attention to generate empathetic responses. For speech output, we employ energy-based strategy selection and style fusion to achieve empathetic speech synthesis. ES4R consistently outperforms strong baselines in both automatic and human evaluations and remains robust across different Large Language Model (LLM) backbones. Code: https://github.com/Bean0901/ES4R.
Latent Attention Denoising: A Training-Free Energy-Based Framework for Mitigating Hallucinations in Vision-Language Models
PDF ↗Visual hallucination remains a major obstacle to the reliability of Large Vision-Language Models (LVLMs). We argue that this issue originates from a fundamental statistical misspecification: the conventional softmax attention implicitly assumes i.i.d. noise, yet real LVLM attention patterns exhibit structured and competitive biases (e.g., attention sinks) that violate this assumption. To address this mismatch, we introduce Latent Attention Denoising (LAD), a principled and training-free framework that recasts attention calibration as a one-step score-based denoising process. LAD employs an interpretable energy function to derive an analytic score and applies a single Langevin-inspired update to actively steer corrupted attention logits toward more faithful configurations. This intervention imposes negligible computational overhead and operates at a speed comparable to standard greedy decoding. Extensive evaluations across diverse architectures confirm that LAD achieves superior performance on both generative and discriminative tasks, effectively mitigating hallucinations while maintaining efficiency comparable to standard decoding.
SEE: Signal Embedding Energy for Quantifying Noise Interference in Large Audio Language Models
PDF ↗Large Audio Language Models (LALMs) have been widely applied in real-time scenarios, such as in-car assistants and online meeting comprehension. In practice, audio inputs are often corrupted by device and environmental noise, leading to performance degradation. However, existing LALM studies on noise lack quantitative analysis and rely mainly on intuition and empirical observation, thus failing to understand practical robustness. To address this issue, we introduce Signal Embedding Energy (SEE), a method for quantifying the impact of noise intensity on LALM inputs, enabling the differentiation of LALM robustness in real-world deployments. SEE introduces a perspective based on structured activation subspaces derived from the model’s internal representations, which more accurately captures its perception of noise than raw audio features. Across experiments, SEE exhibits a strong correlation with LALM performance, achieving a correlation of 0.98. Surprisingly, traditional audio denoising methods are only marginally effective for LALMs, and, in some cases, even increase SEE and impair performance. This suggests a mismatch between speech-centric denoising objectives and the noise sensitivity of modern LALMs. Therefore, we propose a mitigation strategy derived from SEE to denoise LALM inputs, outperforming existing denoising methods. This paper introduces a novel metric for noise quantification in LALMs, providing guidance for robustness improvements in real-world deployments.
Free Energy-Driven Reinforcement Learning with Adaptive Advantage Shaping for Unsupervised Reasoning in LLMs
PDF ↗Unsupervised reinforcement learning (RL) has emerged as a promising paradigm for enabling self-improvement in large language models (LLMs). However, existing unsupervised RL-based methods often lack the capacity to adapt to the model’s evolving reasoning capabilities during training. Therefore, these methods can misdirect policy optimization in the absence of ground-truth supervision. To address this issue, we introduce FREIA, a novel RL-based algorithm built on two key innovations: (1) Free Energy-Driven Reward (FER) adapts rewards to balance consensus and exploration based on the Free Energy Principle. (2) Adaptive Advantage Shaping (AAS) adaptively adjusts learning signals based on the statistical characteristics of sampled rewards. Empirical evaluations on nine datasets across three reasoning tasks showcase that FREIA outperforms other unsupervised RL-based baselines. Notably, in mathematical reasoning tasks, FREIA surpasses other methods by an average of 0.5 to 3.5 points in Pass@1 using the DeepSeek-R1-Distill-Qwen-1.5B model.
Dual Activation-Weight Sparsity: A Training-Free Framework for Efficient Large Language Model Compression
PDF ↗Large language models (LLMs) excel at natural language tasks but face deployment challenges due to computational demands. We introduce Dual Activation-Weight Sparsity (DAWS), a training-free framework that jointly exploits activation and weight sparsity through magnitude-based routing. Systematic analysis of pretrained transformers reveals two key observations: (1) the activation energy is concentrated in a few neurons, and (2) activation and weight sparsity patterns are complementary between attention and FFN layers. DAWS employs a three-tier routing strategy: high-magnitude activations pass through full-precision weights to preserve critical pathways, medium-magnitude activations use magnitude-pruned sparse weights for efficiency, and low-magnitude activations are directly discarded. Unlike prior work that uses activation-aware pruning methods like WANDA, our approach uses direct magnitude-based pruning, which we show is more robust to sample-level variations. Experiments on Llama and Mistral models demonstrate that DAWS maintains >98% of dense model performance at 50% sparsity, outperforming WANDA, TEAL, and R-Sparse.
DMHM: Density-aware Manifold Learning and Hybrid Mahalanobis Energy for LLMs-generated Text Detection
PDF ↗As the text generated by large language models (LLMs) increasingly resembles human-written text (HWT), detecting LLM-generated text (LGT) is crucial to avoid malicious use of LGT. Recent research treats LGT detection as an out-of-distribution (OOD) detection problem and views HWT as the OOD. However, existing OOD detection methods assume that LGT is a single homogeneous distribution. In practice, LGT exhibits different characteristics under different generation conditions. Text from weaker LLMs tends to form distinct clusters and is easy to detect, whereas text from stronger models significantly overlaps with HWTs and is hard to detect. To address the issue, in this paper, we propose an LGT detection framework based on density-aware manifold learning and the construction of hybrid Mahalanobis energy. We apply density-aware manifold learning with Laplacian smoothness and density regularization in embedding space, amplifying differences between LGT and HWT. We further propose a density-adaptive hybrid Mahalanobis metric that combines global and local covariance via density weighting, enabling adaptation to the manifold-aware embedding space. Finally, based on the metric, we define the distribution energy as a measure of distribution discrepancy, and we employ energy learning and contrastive learning to separate distributions hierarchically, establishing a clear OOD decision boundary. Experiments show that our method outperforms strong baselines.
Applications · Chemistry, Physics, and Earth Sciences
Continuous-time generative models for crystalline materials enable inverse materials design by learning to predict stable crystal structures, but incorporating explicit target properties into the generative process remains challenging. Policy-gradient reinforcement learning (RL) provides a principled mechanism for aligning generative models with downstream objectives but typically requires access to the score, which has prevented its application to flow-based models that learn only velocity fields. We introduce Open Materials Generation with Inference-time Reinforcement Learning (OMatG-IRL), a policy-gradient RL framework that operates directly on the learned velocity fields and eliminates the need for the explicit computation of the score. OMatG-IRL leverages stochastic perturbations of the underlying generation dynamics preserving the baseline performance of the pretrained generative model while enabling exploration and policy-gradient estimation at inference time. Using OMatG-IRL, we present the first application of RL to crystal structure prediction (CSP). Our method enables effective reinforcement of an energy-based objective while preserving diversity through composition conditioning, and it achieves performance competitive with score-based RL approaches. Finally, we show that OMatG-IRL can learn time-dependent velocity-annealing schedules, enabling accurate CSP with order-of-magnitude improvements in sampling efficiency and, correspondingly, reduction in generation time.
Applications · Chemistry, Physics, and Earth Sciences
Many fundamental biological processes are governed by mechanical forces, with proteins acting as the key molecular mediators. Elucidating how protein unfolding responds to force is critical for understanding the mechano-pathologies, such as cardiomyopathy and muscular dystrophy. While the unfolding trajectories measured by Single-Molecule Force Spectroscopy (SMFS) map the instantaneous force response against molecular extension, its broader application is limited by time-consuming data collection and high operational costs. Here, we present the first scalable generative diffusion framework for full unfolding trajectory prediction, which integrates protein encoders for multi-scale conditioning. Beyond establishing the field's first systematic benchmark using existing models, we propose GenUnfold, a novel physics-guided diffusion model that combines global coevolutionary context with a local mechanical representation of the protein. The representation is derived from a novel physics-biased attention mechanism, which steers the generative diffusion process by modeling dynamic residue dependencies as a function of both structural topology and interaction stiffness. The benchmark for this task is built upon the biomolecule stretching database and several representative baseline models. Empirical results demonstrate that GenUnfold achieves state-of-the-art performance, reducing distributional error (FID) by 30\% and 54\% compared to pretrained Evolutionary Scale Model (ESM)-2 and standard transformer, respectively. Beyond statistical curve similarity, GenUnfold demonstrates superior physical consistency; in downstream mechanical property prediction, it reduces prediction errors for unfolding force and energy distributions by 6\% and 36\% over the ESM-2 baseline. These results indicate that while existing generative AI approaches can alleviate the need for predicting representative force curves, GenUnfold further improves performance by leveraging the synergy between protein structure and evolutionary information. By enabling proteome-wide screening to identify mechanical candidates before costly physical validation, our approach is promising to accelerate the discovery of force-targeted therapeutics.
Deep Learning · Large Language Models
Gradient signals in LLM training are highly anisotropic: recurrent linguistic structure concentrates energy into a small set of dominant spectral directions, while context-specific information resides in a long tail. We show that this spike–tail separation persists throughout training, with the spike occupying only about 1.5% of directions yet dominating optimizer statistics. This dominance suppresses tail learning by contracting tail updates through second-moment normalization and tightening the globally stable learning-rate bound. Motivated by this analysis, we propose \textit{Spectra}, a spike-aware optimizer that suppresses the dominant low-rank spike subspace without amplifying the noise-sensitive spectral tail. Spectra tracks the spike subspace via cached, warm-started power iteration and applies low-rank spectral shaping with negligible overhead and substantially reduced optimizer-state memory. On LLaMA3-8B trained on 50B tokens, Spectra reaches the same target loss 30% faster than AdamW, reduces per-step end-to-end overhead by 0.7%, cutting optimizer-state memory by 49.25%, and improves average downstream accuracy by 1.62%. Compared to Muon, Spectra is $5.1\times$ faster in optimizer processing time, achieves a lower final loss, and improves average accuracy by 0.66%. Spectra's Megatron integration is released publicly (https://tinyurl.com/29n4vv5f).
Applications · Computer Vision
Open-vocabulary grounding requires accurate vision-language alignment under weak supervision, yet existing methods either rely on global sentence embeddings that lack fine-grained expressiveness or introduce token-level alignment with explicit supervision or heavy cross-attention designs. We propose \textbf{ExpAlign}, a theoretically grounded vision-language alignment framework built on a principled multiple instance learning formulation. ExpAlign introduces an Expectation Alignment Head that performs attention-based soft MIL pooling over token-region similarities, enabling implicit token and instance selection without additional annotations. To further stabilize alignment learning, we develop an energy-based multi-scale consistency regularization scheme, including a Top-K multi-positive contrastive objective and a Geometry-Aware Consistency Objective derived from a Lagrangian-constrained free-energy minimization. Extensive experiments show that ExpAlign consistently improves open-vocabulary detection and zero-shot instance segmentation, particularly on long-tail categories. Most notably, it achieves 36.2 AP$_r$ on the LVIS minival split, outperforming other state-of-the-art methods at comparable model scale, while remaining lightweight and inference-efficient.
Applications · Chemistry, Physics, and Earth Sciences
Neural-network wave functions in Variational Monte Carlo (VMC) have achieved great success in accurately representing both ground and excited states. However, achieving sufficient numerical accuracy of state overlaps requires growing the number of Monte Carlo samples, and consequently computational cost, with the number of states. We present a nearly constant sample size approach named Multi-State Importance Sampling (MSIS), which leverages all states' samples to estimate any pairwise overlap. To efficiently evaluate all states for all samples, we introduce Excited Pfaffians. Inspired by Hartree-Fock, this architecture represents many states within a single neural network. Excited Pfaffians also serve as generalized wave functions, allowing a single model to represent multi-state potential energy surfaces. On the carbon dimer, we match the $\mathcal{O}(N_s^4)$-scaling natural excited states while training $>200\times$ faster and modeling 50% more states. Our favorable scaling enables us to be the first to use neural networks to find all distinct energy levels of the Beryllium atom. Finally, we demonstrate that a single wave function can represent excited states across various molecules.
Applications · Neuroscience, Cognitive Science
Predictive coding networks are neural models that perform inference through an iterative energy minimization process. While effective in shallow architectures, they suffer significant performance degradation beyond five to seven layers. In this work, we show that this degradation is caused by exponentially imbalanced errors between layers during weight updates, and the predictions from the previous layers not being effective in guiding updates in deeper layers. Furthermore, when training models with skip connections, the energy propagated by the residuals reaches higher layers faster than the one propagated by the main pathway, affecting test accuracy. We address the first issue by introducing a novel precision-weighted optimization of latent variables that balances error distributions during the relaxation phase, the second issue by proposing a novel weight update mechanism that reduces error accumulation in deeper layers, and the third one by using identity nodes that slow down the propagation of the energy in the residual connections. Empirically, our methods achieve performance comparable to backpropagation on deep models such as ResNet18, opening new possibilities for predictive coding in complex tasks.
Reinforcement Learning · Everything Else
Controlling autonomous systems under real-world conditions often requires policies that can be evaluated with low latency and low energy requirements. Unfortunately, these conditions are at odds with the use of high-precision deep networks as controllers. In this work, we introduce Differentiable Weightless Controllers (DWCs), a symbolic-differentiable architecture that allows learning flexible non-linear yet highly efficient control policies. DWCs can be trained end-to-end by gradient-based techniques, yet compile directly into FPGA-compatible circuits with few- or even single-clock-cycle latency and nanojoule-level energy cost per action for the core computation. Across five MuJoCo benchmarks, including high-dimensional Humanoid, DWCs achieve returns competitive with standard deep policies (full precision or quantized neural networks). Furthermore, DWCs exhibit structurally sparse and interpretable connectivity patterns, enabling a direct inspection of which input values influence control decisions.
Applications · Neuroscience, Cognitive Science
Spiking Neural Networks (SNNs) enable event-driven computation with sparse activations, but building multimodal Transformers on SNNs is hindered by unstable training in deep spiking stacks and a mismatch between dense softmax attention and spike-based communication. We propose SMM Transformer, an SNN-based multimodal Transformer framework that combines (i) a Parallel LIF with Multistage Learnable Parameters (PLMP) neuron and a tailored P-STBP algorithm to stabilize training, (ii) a spike-driven attention approximation (SMSA) with a lightweight self-compensation branch, and (iii) a spiking mixture-of-experts (SMoE) module for modality-aware fusion. Across visual and multimodal benchmarks, SMM Transformer achieves competitive accuracy compared to ANN baselines while reducing the estimated compute energy of the attention module by up to 97\% under a standard MAC/AC cost model.
Theory · Probabilistic Methods
Evidential Deep Learning (EDL) enables single-pass uncertainty estimation by predicting Dirichlet evidence, but it can remain overconfident and poorly calibrated, and it often fails to represent multi-modal epistemic uncertainty. We introduce **G**ated **E**vidential **M**ixtures (**GEM**), a family of models that learns an in-model energy signal and uses it to gate evidential outputs end-to-end in a distance-aware manner. GEM-CORE learns a feature-level energy and maps it to a bounded gate that smoothly suppresses evidence when support is low. To capture epistemic multi-modality without multi-pass ensembling, GEM-MIX adds a lightweight mixture of evidential heads with learned routing weights while preserving single-pass inference. Finally, GEM-FI stabilizes mixture allocations via a Fisher-informed regularizer, reducing head collapse and producing smoother boundary uncertainty. Across image classification and OOD detection benchmarks, GEM improves calibration and ID/OOD separation with single-pass inference. On CIFAR-10, GEM-FI vs. DAEDL improves Acc. 93.75 to 91.11 (+2.64 pp), reduces Brier$\times$100 6.81 to 14.27 ($-7.46$), and also improves misclassification-detection (AUPR) 99.94 to 99.08 (+0.86). For epistemic OOD detection, GEM-FI achieves AUPR/AUROC of 92.59/95.09 on CIFAR-10$\rightarrow$SVHN and 90.20/89.06 on CIFAR-10$\rightarrow$CIFAR-100 (vs. 85.54/89.30 and 88.19/86.10 for DAEDL).
Deep Learning · Robustness
This paper studies the critical problem of targeted adversarial attacks against closed-source MLLMs, which aim to generate highly transferable adversarial samples with open-source MLLMs. Previous approaches typically focus on maximizing the similarity of latent representations between adversarial samples and target samples. However, these approaches could overfit specific target samples with severely limited generalization ability to closed-source MLLMs. Towards this end, we propose a novel approach named Distribution-aware Adaptive Relational Transfer (DART) for adversarial attacks against closed-source MLLMs. The core of our DART is to adopt a statistical lens to characterize the intrinsic semantics of images for more generalized and robust alignment. In particular, each augmented image is considered an example from the intrinsic distribution of the original image. Then, we utilize non-parametric Energy Distance to measure the distribution divergence, which is naturally adopted for the semantic alignment in the hidden space. To further enhance transferability to specific target models, we learn a graph neural network (GNN) to explore the complex relations between source and target MLLMs on transferability and adaptively select surrogate models to maximize transferability across diverse targets. Extensive experiments on benchmark datasets validate the superior robustness and effectiveness of the proposed DART in comparison to various competing baselines.
Probabilistic Methods · Monte Carlo and Sampling Methods
Hamiltonian Monte Carlo and underdamped Langevin Monte Carlo are state-of-the-art methods for taking samples from high-dimensional distributions with a differentiable density function. To generate samples, they numerically integrate Hamiltonian or Langevin dynamics. This numerical integration introduces an asymptotic bias in Monte Carlo estimators of expectation values, which can be eliminated by adjusting the dynamics with a Metropolis-Hastings (MH) proposal step. Alternatively, one can trade bias for variance by avoiding MH, and select an integration step size that ensures sufficiently small asymptotic bias, relative to the variance inherent in a finite set of samples. Such \emph{unadjusted} methods often significantly outperform their adjusted counterparts in high-dimensional problems where sampling would otherwise be prohibitively expensive, yet are rarely used in statistical applications due to the absence of an automated way of choosing a step size. We propose just such an automatic tuning scheme that takes a user-provided asymptotic bias tolerance and selects a step size that ensures it. The key to the method is a relationship we establish between the energy change during integration and the asymptotic bias. We show that this procedure rigorously bounds the asymptotic bias for Gaussian target distributions. We then numerically show that the procedure works beyond Gaussians. To demonstrate the practicality of the proposed scheme, we provide a comprehensive comparison of adjusted and unadjusted samplers on Bayesian inference problems and on a statistical physics model in more than one million parameters. With our tuning scheme, the unadjusted methods achieve close to optimal performance, significantly and consistently outperforming their adjusted counterparts.
Applications · Everything Else
Inverse design aims to find design parameters $x$ achieving target performance $y^*$. Generative approaches learn bidirectional mappings between designs and labels, enabling diverse solution sampling. However, standard conditional flow matching (CFM), when adapted to inverse problems by pairing labels with design parameters, exhibits strong sensitivity to their arbitrary ordering and scaling, leading to unstable training. We introduce Diagonal Flow Matching (Diag-CFM), which resolves this through a zero-anchoring strategy that pairs design coordinates with noise and labels with zero, making the learning problem provably invariant to coordinate permutations. This yields order-of-magnitude improvements in round-trip accuracy over CFM and invertible neural network baselines across design dimensions up to $P{=}100$. We develop two architecture-intrinsic uncertainty metrics, Zero-Deviation and Self-Consistency, that enable three practical capabilities: selecting the best candidate among multiple generations, abstaining from unreliable predictions, and detecting out-of-distribution targets; consistently outperforming ensemble and general-purpose alternatives across all tasks. We validate on airfoil, gas turbine combustor, and an analytical benchmark with scalable design dimension.