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 machine learning



GPAS: Accelerating Convergence of LLM Pretraining via Gradient-Preserving Activation Scaling

Neural Information Processing Systems

Modern Large Language Models, such as the LLaMA, Qwen and DeepSeek series, predominantly adopt the Pre-LayerNorm (Pre-LN) Transformer architecture. While being stable during pretraining and scalable to large model sizes, Pre-LN suffers from an exponential growth in activation variance across layers, causing the shortcut to dominate over sub-layer outputs in the residual connection and limiting the learning capacity of deeper layers. To mitigate this issue, we propose Gradient-Preserving Activation Scaling (GPAS), a simple technique that can be used in combination with existing approaches. GPAS works by scaling down the intermediate activations while keeping their gradients unchanged. This leaves information in the activations intact, and avoids the gradient vanishing problem associated with gradient downscaling. Extensive experiments across various model sizes from 71M to 1B show that GPAS achieves consistent performance gains. Beyond enhancing Pre-LN Transformers, GPAS also shows promise in improving alternative architectures such as Sandwich-LN and DeepNorm, demonstrating its versatility and potential for improving training dynamics in a wide range of settings.


High-order Equivariant Flow Matching for Density Functional Theory Hamiltonian Prediction

Neural Information Processing Systems

Density functional theory (DFT) is a fundamental method for simulating quantum chemical properties, but it remains expensive due to the iterative self-consistent field (SCF) process required to solve the Kohn-Sham equations. Recently, deep learning methods are gaining attention as a way to bypass this step by directly predicting the Hamiltonian. However, they rely on deterministic regression and do not consider the highly structured nature of Hamiltonians. In this work, we propose QHFlow, a high-order equivariant flow matching framework that generates Hamiltonian matrices conditioned on molecular geometry. Flow matching models continuous-time trajectories between simple priors and complex targets, learning the structured distributions over Hamiltonians instead of direct regression. To further incorporate symmetry, we use a neural architecture that predicts SE(3)-equivariant vector fields, improving accuracy and generalization across diverse geometries. To further enhance physical fidelity, we additionally introduce a fine-tuning scheme to align predicted orbital energies with the target. QHFlow achieves state-of-the-art performance, reducing Hamiltonian error by 71% on MD17 and 53% on QH9. Moreover, we further show that QHFlow accelerates the DFT process without trading off the solution quality when initializing SCF iterations with the predicted Hamiltonian, significantly reducing the number of iterations and runtime.


Inference-Time Text-to-Video Alignment with Diffusion Latent Beam Search

Neural Information Processing Systems

The remarkable progress in text-to-video diffusion models enables the generation of photorealistic videos, although the content of these generated videos often includes unnatural movement or deformation, reverse playback, and motionless scenes. Recently, an alignment problem has attracted huge attention, where we steer the output of diffusion models based on some measure of the content's goodness. Because there is a large room for improvement of perceptual quality along the frame direction, we should address which metrics we should optimize and how we can optimize them in the video generation. In this paper, we propose diffusion latent beam search with lookahead estimator, which can select a better diffusion latent to maximize a given alignment reward at inference time. We then point out that improving perceptual video quality with respect to alignment to prompts requires reward calibration by weighting existing metrics. This is because when humans or vision language models evaluate outputs, many previous metrics to quantify the naturalness of video do not always correlate with the evaluation. We demonstrate that our method improves the perceptual quality evaluated on the calibrated reward, VLMs, and human assessment, without model parameter update, and outputs the best generation compared to greedy search and best-of-N sampling under much more efficient computational cost. The experiments highlight that our method is beneficial to many capable generative models, and provide a practical guideline: we should prioritize the inference-time compute allocation into enabling the lookahead estimator and increasing the search budget, rather than expanding the denoising steps.


DualFocus: Depth from Focus with Spatio-Focal Dual Variational Constraints

Neural Information Processing Systems

Depth-from-Focus (DFF) enables precise depth estimation by analyzing focus cues across a stack of images captured at varying focal lengths. While recent learning-based approaches have advanced this field, they often struggle in complex scenes with fine textures or abrupt depth changes, where focus cues may become ambiguous or misleading. We present DualFocus, a novel DFF framework that leverages the focal stack's unique gradient patterns induced by focus variation, jointly modeling focus changes over spatial and focal dimensions. Our approach introduces a variational formulation with dual constraints tailored to DFF: spatial constraints exploit gradient pattern changes across focus levels to distinguish true depth edges from texture artifacts, while focal constraints enforce unimodal, monotonic focus probabilities aligned with physical focus behavior. These inductive biases improve robustness and accuracy in challenging regions. Comprehensive experiments on four public datasets demonstrate that DualFocus consistently outperforms state-of-the-art methods in both depth accuracy and perceptual quality.


Some Optimizers are More Equal: Understanding the Role of Optimizers in Group Fairness

Neural Information Processing Systems

We study whether and how the choice of optimization algorithm can impact group fairness in deep neural networks. Through stochastic differential equation analysis of optimization dynamics in an analytically tractable setup, we demonstrate that the choice of optimization algorithm indeed influences fairness outcomes, particularly under severe imbalance. Furthermore, we show that when comparing two categories of optimizers, adaptive methods and stochastic methods, RMSProp (from the adaptive category) has a higher likelihood of converging to fairer minima than SGD (from the stochastic category). Building on this insight, we derive two new theoretical guarantees showing that, under appropriate conditions, RMSProp exhibits fairer parameter updates and improved fairness in a single optimization step compared to SGD.


Reduction-based Pseudo-label Generation for Instance-dependent Partial Label Learning

Neural Information Processing Systems

Instance-dependent Partial Label Learning (ID-PLL) aims to learn a multi-class predictive model given training instances annotated with candidate labels related to features, among which correct labels are hidden fixed but unknown. The previous works involve leveraging the identification capability of the training model itself to iteratively refine supervision information. However, these methods overlook a critical aspect of ID-PLL: within the original label space, the model may fail to distinguish some incorrect candidate labels that are strongly correlated with features from correct labels. This leads to poor-quality supervision signals and creates a bottleneck in the training process. In this paper, we propose to leverage reduction-based pseudo-labels to alleviate the influence of incorrect candidate labels and train our predictive model to overcome this bottleneck. Specifically, reduction-based pseudo-labels are generated by performing weighted aggregation on the outputs of a multi-branch auxiliary model, with each branch trained in a label subspace that excludes certain labels. This approach ensures that each branch explicitly avoids the disturbance of the excluded labels, allowing the pseudo-labels provided for instances troubled by these excluded labels to benefit from the unaffected branches. Theoretically, we demonstrate that reduction-based pseudo-labels exhibit greater consistency with the Bayes optimal classifier compared to pseudo-labels directly generated from the training predictive model.


Personalized Exercise Recommendation with Semantically-Grounded Knowledge Tracing

Neural Information Processing Systems

We introduce ExRec, a general framework for personalized exercise recommendation with semantically-grounded knowledge tracing. Our method builds on the observation that existing exercise recommendation approaches simulate student performance via knowledge tracing (KT) but they often overlook two key aspects: (a) the semantic content of questions and (b) the sequential, structured progression of student learning. To address this, our ExRec presents an end-to-end pipeline, from annotating the KCs of questions and learning their semantic representations to training KT models and optimizing several reinforcement learning (RL) methods. Moreover, we improve standard Q-learning-based continuous RL methods via a tailored model-based value estimation (MVE) approach that directly leverages the components of KT model in estimating cumulative knowledge improvement.


ZeroS: Zero‑Sum Linear Attention for Efficient Transformers

Neural Information Processing Systems

Linear attention methods offer Transformers $O(N)$ complexity but typically underperform standard softmax attention. We identify two fundamental limitations affecting these approaches: the restriction to convex combinations that only permits additive information blending, and uniform accumulated weight bias that dilutes attention in long contexts. We propose Zero-Sum Linear Attention (ZeroS), which addresses these limitations by removing the constant zero-order term $1/t$ and reweighting the remaining zero-sum softmax residuals. This modification creates mathematically stable weights, enabling both positive and negative values and allowing a single attention layer to perform contrastive operations. While maintaining $O(N)$ complexity, ZeroS theoretically expands the set of representable functions compared to convex combinations. Empirically, it matches or exceeds standard softmax attention across various sequence modeling benchmarks.


DoDo-Code: an Efficient Levenshtein Distance Embedding-based Code for 4-ary IDS Channel

Neural Information Processing Systems

With the emergence of new storage and communication methods, the insertion, deletion, and substitution (IDS) channel has attracted considerable attention. However, many topics on the IDS channel and the associated Levenshtein distance remain open, making the invention of a novel IDS-correcting code a hard task.