相关论文: Decomposing the Generalization Gap in PROTAC Activ…

Averaging checkpoints along the training trajectory is a simple yet powerful approach to improve the generalization performance of Machine Learning models and reduce training time. Motivated by these potential gains, and in an effort to…

Speculative decoding accelerates large language model (LLM) inference by letting a lightweight draft model propose multiple tokens that the target model verifies in parallel. Yet existing training objectives optimize only a single greedy…

Cross-validation is a common method for estimating the predictive performance of machine learning models. In a data-scarce regime, where one typically wishes to maximize the number of instances used for training the model, an approach…

Lattice constants such as unit cell edge lengths and plane angles are important parameters of the periodic structures of crystal materials. Predicting crystal lattice constants has wide applications in crystal structure prediction and…

Vision language action (VLA) models enable generalist robotic agents but often exhibit language ignorance, relying on visual shortcuts and remaining insensitive to instruction changes. We present Prospective Grounding and Alignment VLA…

Self-supervised learning, a.k.a., pretraining, is important in natural language processing. Most of the pretraining methods first randomly mask some positions in a sentence and then train a model to recover the tokens at the masked…

Revealing and analyzing the various properties of materials is an essential and critical issue in the development of materials, including batteries, semiconductors, catalysts, and pharmaceuticals. Traditionally, these properties have been…

Training large-scale recommendation models under a single global objective implicitly assumes homogeneity across user populations. However, real-world data are composites of heterogeneous cohorts with distinct conditional distributions. As…

Vision-Language Models (VLMs) such as CLIP learn a shared embedding space for images and text, yet their representations remain geometrically separated, a phenomenon known as the modality gap. This gap limits tasks requiring cross-modal…

Large language models (LLMs) often make accurate next token predictions but their confidence in these predictions can be poorly calibrated: high-confidence predictions are frequently wrong, and low-confidence predictions may be correct.…

We introduce a dynamic mechanism for the solution of analytically-tractable substructure in probabilistic programs, using conjugate priors and affine transformations to reduce variance in Monte Carlo estimators. For inference with…

Latent traversal is a popular approach to visualize the disentangled latent representations. Given a bunch of variations in a single unit of the latent representation, it is expected that there is a change in a single factor of variation of…

Macro-AUC is the arithmetic mean of the class-wise AUCs in multi-label learning and is commonly used in practice. However, its theoretical understanding is far lacking. Toward solving it, we characterize the generalization properties of…

Computational biomarkers (CBs) are histopathology-derived patterns extracted from hematoxylin-eosin (H&E) whole-slide images (WSIs) using artificial intelligence (AI) to predict therapeutic response or prognosis. Recently, slide-level…

A central problem in data science is to use potentially noisy samples of an unknown function to predict values for unseen inputs. In classical statistics, predictive error is understood as a trade-off between the bias and the variance that…

In unsupervised combinatorial optimization (UCO), during training, one aims to have continuous decisions that are promising in a probabilistic sense for each training instance, which enables end-to-end training on initially discrete and…

Protein homology search underlies function annotation, structure prediction, and evolutionary analysis, but remains challenging in the "twilight zone," where global sequence similarity is weak and classical alignment methods lose…

Invariant learning methods, aimed at identifying a consistent predictor across multiple environments, are gaining prominence in out-of-distribution (OOD) generalization. Yet, when environments aren't inherent in the data, practitioners must…

This article focuses on covariance estimation for multi-study data. Popular approaches employ factor-analytic terms with shared and study-specific loadings that decompose the variance into (i) a shared low-rank component, (ii)…

A critical vulnerability of supervised deep learning in high-dimensional tabular domains is "generalization collapse": models form precise decision boundaries around known training distributions but fail catastrophically when encountering…