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Robust prediction of molecular properties under extreme out-of-distribution (OOD) scenarios is a pivotal bottleneck in AI-driven drug discovery. Current scaffold-splitting protocols fail to obstruct microscopic semantic overlap,…

Machine Learning · Computer Science 2026-05-15 Zhuohao Lin , Kun Li , Jiameng Chen , Jiajun Yu , Duanhua Cao , Yizhen Zheng , Wenbin Hu

Downstream probing has been the dominant method for evaluating model representations, an important process given the increasing prominence of self-supervised learning and foundation models. However, downstream probing primarily assesses the…

Machine Learning · Computer Science 2025-05-12 Christos Plachouras , Julien Guinot , George Fazekas , Elio Quinton , Emmanouil Benetos , Johan Pauwels

Scaling laws have transformed our understanding of large language models by linking upstream metrics like cross-entropy loss to design factors such as model size, training data, and compute. However, these conventional laws fail to capture…

Computation and Language · Computer Science 2025-10-17 Kyle Montgomery , David Park , Jianhong Tu , Michael Bendersky , Beliz Gunel , Dawn Song , Chenguang Wang

What scaling limits govern neural network training dynamics when model size and training time grow in tandem? We show that despite the complex interactions between architecture, training algorithms, and data, compute-optimally trained…

Machine Learning · Computer Science 2025-07-08 Shikai Qiu , Lechao Xiao , Andrew Gordon Wilson , Jeffrey Pennington , Atish Agarwala

On-policy distillation (OPD) is an increasingly important paradigm for post-training language models. However, we identify a pervasive Scaling Law of Miscalibration: while OPD effectively improves task accuracy, it systematically traps…

Machine Learning · Computer Science 2026-04-21 Jiaxin Zhang , Xiangyu Peng , Qinglin Chen , Qinyuan Ye , Caiming Xiong , Chien-Sheng Wu

Semi-supervised regression (SSR), which aims to predict continuous scores for samples while reducing the reliance on large-scale labeled data, has recently attracted considerable attention across various applications, including computer…

Machine Learning · Computer Science 2026-05-28 Ye Su , Hezhe Qiao , Wei Huang , Lin Chen

A central goal of unsupervised learning is to acquire representations from unlabeled data or experience that can be used for more effective learning of downstream tasks from modest amounts of labeled data. Many prior unsupervised learning…

Machine Learning · Computer Science 2019-03-25 Kyle Hsu , Sergey Levine , Chelsea Finn

The problem of fully supervised classification is that it requires a tremendous amount of annotated data, however, in many datasets a large portion of data is unlabeled. To alleviate this problem semi-supervised learning (SSL) leverages the…

Machine Learning · Computer Science 2022-07-26 Ehsan Kazemi

Recently, there has been gradually more attention paid to Out-of-Distribution (OOD) performance prediction, whose goal is to predict the performance of trained models on unlabeled OOD test datasets, so that we could better leverage and…

Machine Learning · Computer Science 2025-11-03 Han Yu , Kehan Li , Dongbai Li , Yue He , Xingxuan Zhang , Peng Cui

Supervised learning is classically formulated as training a model to minimize a fixed loss function over a fixed distribution, or task. However, an emerging paradigm instead views model training as extracting enough information from data so…

Machine Learning · Computer Science 2025-11-03 Sivaraman Balakrishnan , Nika Haghtalab , Daniel Hsu , Brian Lee , Eric Zhao

Current scaling laws for visual AI models focus predominantly on large-scale pretraining, leaving a critical gap in understanding how performance scales for data-constrained downstream tasks. To address this limitation, this paper…

Machine Learning · Computer Science 2025-04-21 Wenxuan Yang , Qingqu Wei , Chenxi Ma , Weimin Tan , Bo Yan

Deep learning has introduced significant improvements in many software analysis tasks. Although the Large Language Models (LLMs) based neural code models demonstrate commendable performance when trained and tested within the intra-project…

Artificial Intelligence · Computer Science 2024-03-12 Zhiming Li , Yanzhou Li , Tianlin Li , Mengnan Du , Bozhi Wu , Yushi Cao , Junzhe Jiang , Yang Liu

Software vulnerabilities (SVs) have become a common, serious and crucial concern due to the ubiquity of computer software. Many machine learning-based approaches have been proposed to solve the software vulnerability detection (SVD)…

Cryptography and Security · Computer Science 2022-09-22 Van Nguyen , Trung Le , Chakkrit Tantithamthavorn , John Grundy , Hung Nguyen , Dinh Phung

Out-of-distribution (OOD) detection aims to identify OOD data based on representations extracted from well-trained deep models. However, existing methods largely ignore the reprogramming property of deep models and thus may not fully…

Machine Learning · Computer Science 2022-10-28 Qizhou Wang , Feng Liu , Yonggang Zhang , Jing Zhang , Chen Gong , Tongliang Liu , Bo Han

Out-of-distribution (OOD) detection has seen significant advancements with zero-shot approaches by leveraging the powerful Vision-Language Models (VLMs) such as CLIP. However, prior research works have predominantly focused on enhancing…

Computer Vision and Pattern Recognition · Computer Science 2025-01-10 Pei-Kang Lee , Jun-Cheng Chen , Ja-Ling Wu

Out-of-distribution (OOD) detection, which maps high-dimensional data into a scalar OOD score, is critical for the reliable deployment of machine learning models. A key challenge in recent research is how to effectively leverage and…

Machine Learning · Computer Science 2026-02-06 Claus Hofmann , Christian Huber , Bernhard Lehner , Daniel Klotz , Sepp Hochreiter , Werner Zellinger

Supervisory signals have the potential to make low-dimensional data representations, like those learned by mixture and topic models, more interpretable and useful. We propose a framework for training latent variable models that explicitly…

We propose a novel framework for incorporating unlabeled data into semi-supervised classification problems, where scenarios involving the minimization of either i) adversarially robust or ii) non-robust loss functions have been considered.…

We propose a novel inference-time out-of-domain (OOD) detection algorithm for specialized large language models (LLMs). Despite achieving state-of-the-art performance on in-domain tasks through fine-tuning, specialized LLMs remain…

Computation and Language · Computer Science 2025-09-17 Ayush Gupta , Ramneet Kaur , Anirban Roy , Adam D. Cobb , Rama Chellappa , Susmit Jha

Out-of-Domain (OOD) generalization is the ability of a model trained on one or more domains to generalize to unseen domains. In the ImageNet era of computer vision, evaluation sets for measuring a model's OOD performance were designed to be…

Computer Vision and Pattern Recognition · Computer Science 2025-06-09 Prasanna Mayilvahanan , Roland S. Zimmermann , Thaddäus Wiedemer , Evgenia Rusak , Attila Juhos , Matthias Bethge , Wieland Brendel
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