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KnowMol: Advancing Molecular Large Language Models with Multi-Level Chemical Knowledge

Neural Information Processing Systems

Tthesehe challenges, we introduce cKnoarbwMol-100K,oxylate group and the polarizable sulfur atom, methylsulfanyl group attaalarchge-scaed tole tdatasethe sixwithth c100Karbofine-grainedn and molecular annotations Theacross polamriultiplety of the molecule is increased by the polar verum with data available.


Don't Just Chase " Highlighted Tokens " in MLLMs: Revisiting Visual Holistic Context Retention

Neural Information Processing Systems

Despite their powerful capabilities, Multimodal Large Language Models (MLLMs) suffer from considerable computational overhead due to their reliance on massive visual tokens. Recent studies have explored token pruning to alleviate this problem, which typically uses text-vision cross-attention or [CLS] attention to assess and discard redundant visual tokens. In this work, we identify a critical limitation of such attention-first pruning approaches, i.e., they tend to preserve semantically similar tokens, resulting in pronounced performance drops under high pruning ratios. To this end, we propose HoloV, a simple yet effective, plug-and-play visual token pruning framework for efficient inference.


DAMamba: Vision State Space Model with Dynamic Adaptive Scan

Neural Information Processing Systems

State space models (SSMs) have recently garnered significant attention in computer vision. However, due to the unique characteristics of image data, adapting SSMs from natural language processing to computer vision has not outperformed the state-of-the-art convolutional neural networks (CNNs) and Vision Transformers (ViTs). Existing vision SSMs primarily leverage manually designed scans to flatten image patches into sequences locally or globally. This approach disrupts the original semantic spatial adjacency of the image and lacks flexibility, making it difficult to capture complex image structures. To address this limitation, we propose Dynamic Adaptive Scan (DAS), a data-driven method that adaptively allocates scanning orders and regions. This enables more flexible modeling capabilities while maintaining linear computational complexity and global modeling capacity. Based on DAS, we further propose the vision backbone DAMamba, which significantly outperforms popular vision Mamba models in vision tasks such as image classification, object detection, instance segmentation, and semantic segmentation.


Efficient Fairness-Performance Pareto Front Computation

Neural Information Processing Systems

There is a well known intrinsic trade-off between the fairness of a representation and the performance of classifiers derived from the representation. In this paper we propose a new method to compute the optimal Pareto front of this trade off. In contrast to the existing methods, this approach does not require the training of complex fair representation models. Our approach is derived through three main steps: We analyze fair representations theoretically, and derive several structural properties of optimal representations. We then show that these properties enable a reduction of the computation of the Pareto Front to a compact discrete problem. Finally, we show that these compact approximating problems can be efficiently solved via off-the shelf concave-convex programming methods.


Multi-Objective Hyperparameter Selection via Hypothesis Testing on Reliability Graphs

Neural Information Processing Systems

The selection of hyperparameters, such as prompt templates in large language models (LLMs), must often strike a balance between reliability and cost. In many cases, structural relationships between the expected reliability levels of the hyperparameters can be inferred from prior information and held-out data - e.g., longer prompt templates may be more detailed and thus more reliable. However, existing hyperparameter selection methods either do not provide formal reliability guarantees or are unable to incorporate structured knowledge in the hyperparameter space. This paper introduces reliability graph-based Pareto testing (RG-PT), a novel multi-objective hyperparameter selection framework that maintains formal reliability guarantees in terms of false discovery rate (FDR), while accounting for known relationships among hyperparameters via a directed acyclic graph. Edges in the graph reflect expected reliability and cost trade-offs among hyperparameters, which are inferred via the Bradley-Terry (BT) ranking model from prior information and held-out data. Experimental evaluations demonstrate that RG-PT significantly outperforms existing methods such as learn-then-test (LTT) and Pareto testing (PT) through a more efficient exploration of the hyperparameter space.


FSNet: Feasibility-Seeking Neural Network for Constrained Optimization with Guarantees

Neural Information Processing Systems

Efficiently solving constrained optimization problems is crucial for numerous realworld applications, yet traditional solvers are often computationally prohibitive for real-time use. Machine learning-based approaches have emerged as a promising alternative to provide approximate solutions at faster speeds, but they struggle to strictly enforce constraints, leading to infeasible solutions in practice. To address this, we propose the Feasibility-Seeking Neural Network (FSNet), which integrates a feasibility-seeking step directly into its solution procedure to ensure constraint satisfaction. This feasibility-seeking step solves an unconstrained optimization problem that minimizes constraint violations in a differentiable manner, enabling end-to-end training and providing guarantees on feasibility and convergence. Our experiments across a range of different optimization problems, including both smooth/nonsmooth and convex/nonconvex problems, demonstrate that FSNet can provide feasible solutions with solution quality comparable to (or in some cases better than) traditional solvers, at significantly faster speeds.1


Implicit Bias of Spectral Descent and Muon on Multiclass Separable Data

Neural Information Processing Systems

Different gradient-based methods for optimizing overparameterized models can all achieve zero training error yet converge to distinctly different solutions inducing different generalization properties. We provide the first complete characterization of implicit optimization bias for p-norm normalized steepest descent (NSD) and momentum steepest descent (NMD) algorithms in multi-class linear classification with cross-entropy loss. Our key theoretical contribution is proving that these algorithms converge to solutions maximizing the margin with respect to the classifier matrix's p-norm, with established convergence rates. These results encompass important special cases including Spectral Descent and Muon, which we show converge to max-margin solutions with respect to the spectral norm. A key insight of our contribution is that the analysis of general entry-wise and Schatten p-norms can be reduced to the analysis of NSD/NMD with max-norm by exploiting a natural ordering property between all p-norms relative to the max-norm and its dual sumnorm. For the specific case of descent with respect to the max-norm, we further extend our analysis to include preconditioning, showing that Adam converges to the matrix's max-norm solution. Our results demonstrate that the multi-class linear setting, which is inherently richer than the binary counterpart, provides the most transparent framework for studying implicit biases of matrix-parameter optimization algorithms.


DataSIR: ABenchmark Dataset for Sensitive Information Recognition

Neural Information Processing Systems

With the rapid development of artificial intelligence technologies, the demand for training data has surged, exacerbating risks of data leakage. Despite increasing incidents and costs associated with such leaks, data leakage prevention (DLP) technologies lag behind evolving evasion techniques that bypass existing sensitive information recognition (SIR) models. Current datasets lack comprehensive coverage of these adversarial transformations, limiting the evaluation of robust SIR systems. To address this gap, we introduce DataSIR, a benchmark dataset specifically designed to evaluate SIR models on sensitive data subjected to diverse format transformations. We curate 26 sensitive data categories based on multiple international regulations, and collect 131,890 original samples correspondingly.


Sloth: scaling laws for LLM skills to predict multi-benchmark performance across families

Neural Information Processing Systems

Scaling laws for large language models (LLMs) predict model performance based on parameters like size and training data. However, differences in training configurations and data processing across model families lead to significant variations in benchmark performance, making it difficult for a single scaling law to generalize across all LLMs. On the other hand, training family-specific scaling laws requires training models of varying sizes for every family. In this work, we propose Skills Scaling Laws (SSLaws, pronounced as Sloth), a novel scaling law that leverages publicly available benchmark data and assumes LLM performance is driven by low-dimensional latent skills, such as reasoning and instruction following. These latent skills are influenced by computational resources like model size and training tokens, but with varying efficiencies across model families. Sloth exploits correlations across benchmarks to provide more accurate and interpretable predictions while alleviating the need to train multiple LLMs per family. We present both theoretical results on parameter identification and empirical evaluations on 12 prominent benchmarks, from Open LLMLeaderboard v1/v2, demonstrating that Slothpredicts LLM performance accurately and offers insights into scaling behaviors for complex downstream tasks, increased test-time compute, and compute-optimal scaling of skills.


Want to get a data center online quickly? Give it some flex.

MIT Technology Review

Want to get a data center online quickly? As the data-center boom puts pressure on the grid, some companies say the answer isn't just more power plants but software that dials down centers' energy-guzzling ways when demand spikes. At the end of a tense and scoreless first half of a soccer match between the English men's team and rival Germany, millions of Brits let out a collective sigh and did what they so often do in moments of stress: They made tea. That wave of electric kettles clicking on, however, caused a different kind of stress: a huge and sudden increase in demand for electricity. But National Grid, which operates the local transmission network, was ready. Just as those kettles started heating up, an AI program sent instructions to a data center in London to slow down some of the facility's power-hungry chips. This reduction helped make sure there was enough supply to match demand, staving off potential blackouts or damage to electrical hardware.