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Machine learning (ML) enables accurate and fast molecular property predictions, which are of interest in drug discovery and material design. Their success is based on the principle of similarity at its heart, assuming that similar molecules…

Computational Engineering, Finance, and Science · Computer Science 2026-01-09 Fang Wu

Scaling laws guide the development of large language models (LLMs) by offering estimates for the optimal balance of model size, tokens, and compute. More recently, loss-to-loss scaling laws that relate losses across pretraining datasets and…

Machine Learning · Computer Science 2026-05-21 Prasanna Mayilvahanan , Thaddäus Wiedemer , Sayak Mallick , Matthias Bethge , Wieland Brendel

Efficiently training large language models requires parallelizing across hundreds of hardware accelerators and invoking various compute and memory optimizations. When combined, many of these strategies have complex interactions regarding…

Machine Learning · Computer Science 2024-09-25 Johannes Hagemann , Samuel Weinbach , Konstantin Dobler , Maximilian Schall , Gerard de Melo

In real-world industrial settings, large language models (LLMs) must learn continually to keep pace with diverse and evolving tasks, requiring self-evolution to refine knowledge under dynamic data distributions. However, existing continual…

Machine Learning · Computer Science 2025-10-16 Jiazheng Kang , Le Huang , Cheng Hou , Zhe Zhao , Zhenxiang Yan , Ting Bai

As world knowledge advances and new task schemas emerge, Continual Learning (CL) becomes essential for keeping Large Language Models (LLMs) current and addressing their shortcomings. This process typically involves continual instruction…

Machine Learning · Computer Science 2024-12-17 Haokun Zhao , Haixia Han , Jie Shi , Chengyu Du , Jiaqing Liang , Yanghua Xiao

In the post-Moore era, main performance gains of black-box optimizers are increasingly depending on parallelism, especially for large-scale optimization (LSO). Here we propose to parallelize the well-established covariance matrix adaptation…

Neural and Evolutionary Computing · Computer Science 2024-10-14 Qiqi Duan , Chang Shao , Guochen Zhou , Minghan Zhang , Qi Zhao , Yuhui Shi

Self-supervised learning (SSL) has become the de facto training paradigm of large models, where pre-training is followed by supervised fine-tuning using domain-specific data and labels. Despite demonstrating comparable performance with…

Machine Learning · Computer Science 2024-06-05 Sofia Yfantidou , Dimitris Spathis , Marios Constantinides , Athena Vakali , Daniele Quercia , Fahim Kawsar

By searching for shared inductive biases across tasks, meta-learning promises to accelerate learning on novel tasks, but with the cost of solving a complex bilevel optimization problem. We introduce and rigorously define the trade-off…

Machine Learning · Computer Science 2021-04-15 Katelyn Gao , Ozan Sener

Class-agnostic motion prediction methods aim to comprehend motion within open-world scenarios, holding significance for autonomous driving systems. However, training a high-performance model in a fully-supervised manner always requires…

Computer Vision and Pattern Recognition · Computer Science 2023-12-15 Kewei Wang , Yizheng Wu , Zhiyu Pan , Xingyi Li , Ke Xian , Zhe Wang , Zhiguo Cao , Guosheng Lin

Dramatic increases in the capabilities of neural network models in recent years are driven by scaling model size, training data, and corresponding computational resources. To develop the exceedingly large networks required in modern…

Machine Learning · Computer Science 2025-04-15 Jared Fernandez , Luca Wehrstedt , Leonid Shamis , Mostafa Elhoushi , Kalyan Saladi , Yonatan Bisk , Emma Strubell , Jacob Kahn

Small and medium-sized enterprises (SMEs) represent 99.9% of U.S. businesses yet remain systematically excluded from AI due to a mismatch between their operational scale and modern machine learning's data requirements. This paper introduces…

Machine Learning · Computer Science 2025-11-19 Semen Leontev

Neural networks require a large amount of annotated data to learn. Meta-learning algorithms propose a way to decrease the number of training samples to only a few. One of the most prominent optimization-based meta-learning algorithms is…

Machine Learning · Computer Science 2022-06-14 Kostiantyn Khabarlak

Scale has been a major driving force in improving machine learning performance, and understanding scaling laws is essential for strategic planning for a sustainable model quality performance growth, long-term resource planning and…

Information Retrieval · Computer Science 2022-08-19 Newsha Ardalani , Carole-Jean Wu , Zeliang Chen , Bhargav Bhushanam , Adnan Aziz

We propose a novel semi-supervised learning (SSL) method that adopts selective training with pseudo labels. In our method, we generate hard pseudo-labels and also estimate their confidence, which represents how likely each pseudo-label is…

Machine Learning · Computer Science 2021-03-16 Masato Ishii

An appropriate choice of batch sizes in large-scale model training is crucial, yet it involves an intrinsic yet inevitable dilemma: large-batch training improves training efficiency in terms of memory utilization, while generalization…

Machine Learning · Computer Science 2025-03-18 Tim Tsz-Kit Lau , Weijian Li , Chenwei Xu , Han Liu , Mladen Kolar

The rising volume of datasets has made training machine learning (ML) models a major computational cost in the enterprise. Given the iterative nature of model and parameter tuning, many analysts use a small sample of their entire data…

Machine Learning · Computer Science 2018-12-31 Yongjoo Park , Jingyi Qing , Xiaoyang Shen , Barzan Mozafari

Large foundation models are typically trained on data from multiple domains, with the data mixture--the proportion of each domain used--playing a critical role in model performance. The standard approach to selecting this mixture relies on…

Machine Learning · Computer Science 2025-10-03 Mustafa Shukor , Louis Bethune , Dan Busbridge , David Grangier , Enrico Fini , Alaaeldin El-Nouby , Pierre Ablin

Large Language Models (LLMs) are difficult to fully fine-tune (e.g., with instructions or human feedback) due to their sheer number of parameters. A family of parameter-efficient sparse fine-tuning methods have proven promising in terms of…

Computation and Language · Computer Science 2024-02-05 Alan Ansell , Ivan Vulić , Hannah Sterz , Anna Korhonen , Edoardo M. Ponti

Self-supervised learning (SSL) has proven vital in speech and audio-related applications. The paradigm trains a general model on unlabeled data that can later be used to solve specific downstream tasks. This type of model is costly to train…

Machine Learning (ML)-based detectors are becoming essential to counter the proliferation of malware. However, common ML algorithms are not designed to cope with the dynamic nature of real-world settings, where both legitimate and malicious…

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