We introduce an output layer for neural networks that ensures satisfaction of convex constraints. Our approach, $\Pi$net, leverages operator splitting for rapid and reliable projections in the forward pass, and the implicit function theorem for backpropagation. We deploy $\Pi$net as a feasible-by-design optimization proxy for parametric constrained optimization problems and obtain modest-accuracy solutions faster than traditional solvers when solving a single problem, and significantly faster for a batch of problems. We surpass state-of-the-art learning approaches by orders of magnitude in terms of training time, solution quality, and robustness to hyperparameter tuning, while maintaining similar inference times. Finally, we tackle multi-vehicle motion planning with non-convex trajectory preferences and provide $\Pi$net as a GPU-ready package implemented in JAX.
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Scalable sampling of molecular states in thermodynamic equilibrium is a long-standing challenge in statistical physics. Boltzmann Generators tackle this problem by pairing a generative model, capable of exact likelihood computation, with importance sampling to obtain consistent samples under the target distribution. Current Boltzmann Generators primarily use continuous normalizing flows (CNFs) trained with flow matching for efficient training of powerful models. However, likelihood calculation for these models is extremely costly, requiring thousands of function evaluations per sample, severely limiting their adoption. In this work, we propose Few-Step Accurate Likelihoods for Continuous Flows (FALCON), a method which allows for few-step sampling with a likelihood accurate enough for importance sampling applications by introducing a hybrid training objective that encourages invertibility. We show FALCON outperforms state-of-the-art normalizing flow models for molecular Boltzmann sampling and is two orders of magnitude faster than the equivalently performing CNF model. FALCON code is available at: https://github.com/danyalrehman/FALCON.
Social Aspects · Privacy-preserving Statistics and Machine Learning
Differential privacy (DP) is widely employed in machine learning to protect confidential or sensitive training data from being revealed. As data owners gain greater control over their data due to personal data ownership, they are more likely to set their own privacy requirements, necessitating individualized DP (IDP) to fulfil such requests. In particular, owners of data from more sensitive subsets, such as positive cases of stigmatized diseases, likely set stronger privacy requirements, as leakage of such data could incur more serious societal impact. However, existing IDP algorithms induce a critical utility imbalance problem: Data from owners with stronger privacy requirements may be severely underrepresented in the trained model, resulting in poorer performance on similar data from subsequent users during deployment. In this paper, we analyze this problem and propose the INO-SGD algorithm, which strategically down-weights data within each batch to improve performance on the more private data across all iterations. Notably, our algorithm is specially designed to satisfy IDP, while existing techniques addressing utility imbalance neither satisfy IDP nor can be easily adapted to do so. Lastly, we demonstrate the empirical feasibility of our approach.
Deep Learning · Graph Neural Networks
Multi-domain graph pre-training integrates knowledge from diverse domains to enhance performance in the target domains, which is crucial for building graph foundation models. Despite initial success, existing solutions often fall short of answering a fundamental question: how is knowledge integrated or transferred across domains? This theoretical limitation motivates us to rethink the consistency and transferability between the pre-trained model and target domains. In this paper, we propose a fresh differential geometry perspective, whose core idea is to merge any graph dataset into a unified, smooth Riemannian manifold, enabling a systematic understanding of knowledge integration and transfer. To achieve this, our key contribution is the theoretical establishment of neural manifold gluing, which first characterizes local geometry using an adaptive orthogonal frame and then “glues” the local pieces together into a coherent whole. Building on this theory, we present the GraphGlue framework, which supports batched pre-training with EMA prototyping and provides a transferability measure based on geometric consistence. Extensive experiments demonstrate its superior performance across diverse graph domains. Moreover, we empirically validated GraphGlue’s geometric scaling law, showing that larger quantities of datasets improve model transferability by producing a smoother manifold.
Deep Learning · Generative Models and Autoencoders
Concept Bottleneck Generative Models (CBGMs) incorporate a human-interpretable concept bottleneck layer, which makes them interpretable and steerable. However, designing such a layer for generative models poses the same challenges as for concept bottleneck models in a supervised context, if not greater ones. Deterministic mappings from the model inner representations to soft concepts in existing CBGMs: (i) limit steerable generation to modifying concepts in existing inputs; and, more importantly, (ii) are susceptible to *concept leakage*, which hinders their steerability. To address these limitations, we first introduce the Variational Hard Concept Bottleneck (VHCB) layer. The VHCB maps probabilistic estimates of binary latent variables to hard concepts, which have been shown to mitigate leakage. Remarkably, its probabilistic formulation enables direct generation from a specified set of concepts. Second, we propose a systematic evaluation framework for assessing the steerability of CBGMs across various tasks (e.g., activating and deactivating concepts). Our framework which allows us to empirically demonstrate that the VHCB layer consistently improves steerability.
Reward hacking, where a reasoning model exploits loopholes in a reward function to achieve high rewards without solving the intended task, poses a significant threat. This behavior may be explicit, i.e. verbalized in the model's chain-of-thought (CoT), or implicit, where the CoT appears benign thus bypasses CoT monitors. To detect implicit reward hacking, we propose TRACE (Truncated Reasoning AUC Evaluation). Our key observation is that hacking occurs when exploiting the loophole is easier than solving the actual task. This means that the model is using less "effort" than required to achieve high reward. TRACE quantifies effort by measuring how early a model's reasoning becomes sufficient to obtain the reward. We progressively truncate a model's CoT at various lengths, force the model to answer, and estimate the expected reward at each cutoff. A hacking model, which takes a shortcut, will achieve a high expected reward with only a small fraction of its CoT, yielding a large area under the reward-vs-length curve. TRACE achieves over 65% gains over our strongest 72B CoT monitor in math reasoning, and over 30% gains over a 32B monitor in coding. We further show that TRACE can discover unknown loopholes during training. Overall, TRACE offers a scalable unsupervised approach for oversight where current monitoring methods prove ineffective.
Reinforcement Learning · Deep RL
We present GRL-SNAM, a geometric reinforcement learning framework for Simultaneous Navigation and Mapping in unknown environments. GRL-SNAM differs from traditional SLAM and other reinforcement learning methods by relying exclusively on local sensory observations without constructing a global map. Our approach formulates navigation and mapping as coupled dynamics on generalized Hamiltonian manifolds: sensory inputs are translated into local energy landscapes that encode reachability, obstacle barriers, and deformation constraints, while policies for sensing, planning, and reconfiguration evolve stagewise under Differential Policy Optimization. A reduced Hamiltonian serves as an adaptive score function, updating kinetic/potential terms, embedding barrier constraints, and continuously refining trajectories as new local information arrives. We evaluate GRL-SNAM on 2D deformable navigation tasks, where a hyperelastic robot learns to squeeze through narrow gaps, detour around obstacles, and generalize to unseen environments. We compare our method against local reactive baselines (PF, CBF, staged DWA), global A* references (rigid, clearance-aware), and deep RL baselines (PPO, TRPO, SAC) under identical stagewise sensing constraints. GRL-SNAM achieves strong path quality while using the minimal map coverage, preserves clearance, and generalizes to unseen layouts. This demonstrates that our Hamiltonian-structured RL framework enables high-quality navigation through minimal exploration via local energy refinement rather than global mapping.
Although Video Large Language Models (VLLMs) have shown remarkable capabilities in video understanding, they are required to process high volumes of visual tokens, causing significant computational inefficiency. Existing VLLMs acceleration frameworks usually compress spatial and temporal redundancy independently, which overlooks the spatiotemporal relationships, thereby leading to suboptimal spatiotemporal compression. The highly correlated visual features are likely to change in spatial position, scale, orientation, and other attributes over time due to the dynamic nature of video. Building on this insight, we introduce FlashVID, a training-free inference acceleration framework for VLLMs. Specifically, FlashVID utilizes Attention and Diversity-based Token Selection (ADTS) to select the most representative tokens for basic video representation, then applies Tree-based Spatiotemporal Token Merging (TSTM) for fine-grained spatiotemporal redundancy elimination. Extensive experiments conducted on three representative VLLMs across five video understanding benchmarks demonstrate the effectiveness and generalization of our method. Notably, by retaining only $\textbf{10}$% of visual tokens, FlashVID preserves $\textbf{99.1}$% of the performance of LLaVA-OneVision. Consequently, FlashVID can serve as a training-free and plug-and-play module for extending long video frames, which enables a $\textbf{10$\times$}$ increase in video frame input to Qwen2.5-VL, resulting in a relative improvement of $\textbf{8.6}$% within the same computational budget. Code is available at https://github.com/Fanziyang-v/FlashVID.
Applications · Physics
Tensors are a fundamental data structure for many scientific contexts, such as time series analysis, materials science, and physics, among many others. Improving our ability to produce and handle tensors is essential to efficiently address problems in these domains. In this paper, we show how to exploit the underlying symmetries of functions that map tensors to tensors. More concretely, we develop universally expressive equivariant machine learning architectures on tensors that exploit that, in many cases, these tensor functions are equivariant with respect to the diagonal action of the orthogonal, Lorentz, and/or symplectic groups. We showcase our results on three problems coming from material science, theoretical computer science, and time series analysis. For time series, we combine our method with the increasingly popular path signatures approach, which is also invariant with respect to reparameterizations. Our numerical experiments show that our equivariant models perform better than corresponding non-equivariant baselines.
Applications · Language, Speech and Dialog
Spoken dialogue systems often rely on cascaded pipelines that transcribe, process, and resynthesize speech. While effective, this design discards paralinguistic cues and limits expressivity. Recent end-to-end methods reduce latency and better preserve these cues, yet still rely on text intermediates, creating a fundamental bottleneck. We present a true speech-to-speech large language model that directly understands and generates speech without relying on text guidance. Our approach combines a modality-based layer-splitting architecture with a frozen pre-training strategy, preserving the reasoning and knowledge of pretrained text LLMs while adding native speech capabilities. Experiments show that our model achieves state-of-the-art results in spoken question answering and delivers comparable speech-to-speech performance relative to existing text-guided systems, while still maintaining competitive text performance. By narrowing the gap between text-guided and direct speech generation, our work establishes a new paradigm for expressive and efficient end-to-end speech interaction. We will release our code and models to support further research in true speech-to-speech foundation models.
Theory · Learning Theory
The statistical properties of deep neural networks (DNNs) at initialization play an important role to comprehend their trainability and the intrinsic architectural biases they possess before data exposure. Well established mean-field (MF) theories have uncovered that the distribution of parameters of randomly initialized networks strongly influences the behavior of the gradients, dictating whether they explode or vanish. Recent work has showed that untrained DNNs also manifest an initial-guessing bias (IGB), in which large regions of the input space are assigned to a single class. In this work, we provide a theoretical proof that links IGB to previous MF theories for a vast class of DNNs, showing that efficient learning is tightly connected to a network’s prejudice towards a specific class. This connection leads to a counterintuitive conclusion: the initialization that optimizes trainability is systematically biased rather than neutral.
Deep Learning · Everything Else
As widely used neuron model in Spiking Neural Networks (SNNs), the Leaky Integrate-and-Fire (LIF) model assumes the linear summation of injected currents. However, recent studies have revealed that a biological neuron can integrate inputs nonlinearly and perform computations such as XOR while an LIF neuron cannot. To bridge this gap, we propose the Dendritic LIF (DLIF) model, which incorporates a bilinear dendritic integration rule derived from neurophysiological experiments. At the single-neuron level, we theoretically demonstrate that a DLIF neuron can capture input correlations, enabling it to perform nonlinear classification tasks. At the network level, we prove that DLIF neurons can preserve and propagate correlation structures from the input layer to the readout layer. These theoretical findings are further confirmed by our numerical experiments. Extensive experiments across diverse architectures—including ResNet, VGG, and Transformer—demonstrate that DLIF achieves state-of-the-art performance on static (CIFAR-10/100, ImageNet) and neuromorphic (DVS-Gesture, DVS-CIFAR10) benchmarks, surpassing LIF and other advanced alternatives while maintaining comparable computational cost. This work provides a biologically plausible and computationally powerful spiking neuron model, paving the way for next-generation brain-inspired computing.
Recent advances in learning rate~(LR) scheduling have demonstrated the effectiveness of decay-free approaches that eliminate the traditional decay phase while maintaining competitive performance. Model merging techniques have emerged as particularly promising solutions in this domain. We present Warmup-Stable and Merge (WSM), a general framework that establishes a formal connection between learning rate decay and model merging. WSM provides a unified theoretical foundation for emulating various decay strategies—including cosine decay, linear decay and inverse square root decay—as principled model averaging schemes, while remaining fully compatible with diverse optimization methods. Through extensive experiments, we identify merge duration—the training window for checkpoint aggregation—as the most critical factor influencing model performance, surpassing the importance of both checkpoint interval and merge quantity. With the high-quality annealing data, our framework consistently outperforms the widely-adopted Warmup-Stable-Decay (WSD) approach across multiple benchmarks, achieving significant improvements of +3.5\% on MATH, +2.9\% on HumanEval, and +5.5\% on MMLU-Pro. The performance advantages extend to supervised fine-tuning scenarios, highlighting WSM's potential for long-term model refinement.
Scaling inference-time compute has emerged as an important driver of LLM performance, making inference efficiency a central focus of model design alongside model quality. While current Transformer models deliver strong quality, their quadratic compute and linear memory requirements make inference expensive. This has spurred the development of sub-quadratic models with reduced compute and constant memory requirements. However, many recent linear models trade off model quality and capability for algorithmic efficiency, failing on tasks such as state tracking. Moreover, their theoretically linear inference remains hardware-inefficient in practice. Guided by an inference-first perspective, we introduce three core methodological improvements inspired by the state space model (SSM) viewpoint of linear models. We combine: (1) a more expressive recurrence derived from SSM discretization, (2) a complex-valued state update rule enabling richer state tracking, and (3) a multi-input, multi-output (MIMO) formulation that improves model performance without increasing decode latency. Together with architectural refinements, Mamba-3 achieves significant gains across retrieval, state-tracking, and downstream language modeling tasks. At the 1.5B scale, Mamba-3 improves average downstream accuracy by 0.6 percentage points compared to the next best model (Gated DeltaNet), with the MIMO variant further improving accuracy by an additional 1.2 points, for a total gain of 1.8 points. Across state-size experiments, Mamba-3 achieves comparable perplexity to Mamba-2 despite using half the state size. These results demonstrate that Mamba-3 advances the performance–efficiency frontier.
General Machine Learning · Representation Learning
Given the wide range of deployment targets, flexible model selection is essential for optimizing performance within a given compute budget. Recent work demonstrates that stitching pretrained models within a model family enables cost-effective interpolation of the accuracy-efficiency tradeoff space. Stitching transforms intermediate activations from one pretrained model into another, producing a new interpolated stitched network. Such networks provide a pool of deployment options along the accuracy-efficiency spectrum. However, existing stitching approaches often yield suboptimal tradeoffs and lack generalizability, as they primarily rely on heuristics to select stitch configurations. We argue that constructing improved accuracy-efficiency tradeoffs requires explicitly capturing and leveraging the similarity between pretrained models being stitched. To this end, we introduce KLAS, a novel stitch selection framework that automates and generalizes stitch selection across model families by leveraging KL divergence between intermediate representations. KLAS identifies the most promising binary stitches from the $\mathcal{O}(k^2n^2)$ possibilities for $k$ pretrained models of depth $n$. Through comprehensive experiments, we demonstrate that KLAS improves the accuracy-efficiency curve of stitched models at the same finetuning cost as baselines. KLAS achieves up to $1.21\%$ higher ImageNet-1K top-1 accuracy at the same computational cost, or maintains accuracy with a $1.33\times$ reduction in FLOPs.
With the increasing demand for step-wise, cross-modal, and knowledge-grounded reasoning, multimodal large language models (MLLMs) are evolving beyond the traditional fixed retrieve-then-generate paradigm toward more sophisticated agentic multimodal retrieval-augmented generation (MM-RAG). Existing benchmarks, however, mainly focus on simplified QA with short retrieval chains, leaving adaptive planning and multimodal reasoning underexplored. We present MC-Search, the first benchmark for agentic MM-RAG with long, step-wise annotated reasoning chains spanning five representative reasoning structures. Each example specifies sub-questions, retrieval modalities, supporting facts, and intermediate answers, with fidelity ensured by HAVE (Hop-wise Attribution and Verification of Evidence), resulting in 3,333 high-quality examples averaging 3.7 hops. Beyond answer accuracy, MC-Search introduces new process-level metrics for reasoning quality, stepwise retrieval and planning accuracy. By developing a unified agentic MM-RAG pipeline, we benchmark six leading MLLMs and reveal systematic issues such as over- and under-retrieval and modality-misaligned planning. Finally, we introduce Search-Align, a process-supervised fine-tuning framework leveraging verified reasoning chains, showing that our data not only enables faithful evaluation but also improves planning and retrieval fidelity in open-source MLLMs.
Ultra-long generation by large language models (LLMs) is a widely demanded scenario, yet it remains a significant challenge due to their maximum generation length limit and overall quality degradation as sequence length increases. Previous approaches, exemplified by LongWriter, typically rely on ''teaching'', which involves supervised fine-tuning (SFT) on synthetic long-form outputs. However, this strategy heavily depends on synthetic SFT data, which is difficult and costly to construct, often lacks coherence and consistency, and tends to be overly artificial and structurally monotonous. In this work, we propose an incentivization-based approach that, starting entirely from scratch and without relying on any annotated or synthetic data, leverages reinforcement learning (RL) to foster the emergence of ultra-long, high-quality text generation capabilities in LLMs. We perform RL training starting from a base model, similar to R1-Zero, guiding it to engage in reasoning that facilitates planning and refinement during the writing process. To support this, we employ specialized reward models that steer the LLM towards improved length control, writing quality, and structural formatting. Experimental evaluations show that our LongWriter-Zero model, trained from Qwen2.5-32B, consistently outperforms traditional SFT methods on long-form writing tasks, achieving state-of-the-art results across all metrics on WritingBench and Arena-Write, and even surpassing 100B+ models such as DeepSeek R1 and Qwen3-235B.
Applications · Chemistry and Drug Discovery
AlphaFold3 introduces a diffusion-based architecture that elevates protein structure prediction to all-atom resolution with improved accuracy. This state-of-the-art performance has established AlphaFold3 as a foundation model for diverse generation and design tasks. However, its iterative design substantially increases inference time, limiting practical deployment in downstream settings such as virtual screening and protein design. We propose DCFold, a single-step generative model that attains AlphaFold3-level accuracy. Our Dual Consistency training framework, which incorporates a novel Temporal Geodesic Matching (TGM) scheduler, enables DCFold to achieve a 15× acceleration in inference while maintaining predictive fidelity. We validate its effectiveness across both structure prediction and binder design benchmarks.
Deep Learning · Generative Models and Autoencoders
The long-output context generation of large reasoning models enables extended chain of thought (CoT) but also drives rapid growth of the key–value (KV) cache, quickly overwhelming GPU memory. To address this challenge, we propose ThinKV, a thought-adaptive KV cache compression framework. ThinKV is based on the observation that attention sparsity reveals distinct thought types with varying importance within the CoT. It applies a hybrid quantization–eviction strategy, assigning token precision by thought importance and progressively evicting tokens from less critical thoughts as reasoning trajectories evolve. Furthermore, to implement ThinKV, we design a kernel that extends PagedAttention to enable efficient reuse of evicted tokens' memory slots, eliminating compaction overheads. Extensive experiments on DeepSeek-R1-Distill, GPT-OSS, and NVIDIA AceReason across mathematics and coding benchmarks show that ThinKV achieves near-lossless accuracy with less than 5% of the original KV cache, while improving performance with up to 5.8x higher inference throughput over SoTA baselines.
Reinforcement Learning · Deep RL
Retrieval-Augmented Generation (RAG) methods enhance LLM performance by efficiently filtering relevant context for LLMs, reducing hallucinations and inference cost. However, most existing RAG methods focus on single-step retrieval, which is often insufficient for answering complex questions that require multi-step search. Recently, multi-step retrieval approaches have emerged, typically involving the fine-tuning of small LLMs to perform multi-step retrieval. This type of fine-tuning is highly resource-intensive and does not enable the use of larger LLMs. In this work, we propose Q-RAG, a novel approach that fine-tunes the Embedder model for multi-step retrieval using reinforcement learning (RL). Q-RAG offers a competitive, resource-efficient alternative to existing multi-step retrieval methods for open-domain question answering and achieves state-of-the-art results on the popular long-context benchmarks BabiLong and RULER for contexts up to 10M tokens. Code is available at: https://github.com/griver/Q-RAG.