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Machine learning (ML) is revolutionising drug discovery by expediting the prediction of small molecule properties essential for developing new drugs. These properties -- including absorption, distribution, metabolism and excretion (ADME)--…

Machine Learning · Computer Science 2024-08-02 Alex G. C. de Sá , David B. Ascher

Deep Learning models have become an integrated component of modern software systems. In response to the challenge of model design, researchers proposed Automated Machine Learning (AutoML) systems, which automatically search for model…

Software Engineering · Computer Science 2024-01-02 Xiaoyu Zhang , Juan Zhai , Shiqing Ma , Chao Shen

Generative modeling, which learns joint probability distribution from data and generates samples according to it, is an important task in machine learning and artificial intelligence. Inspired by probabilistic interpretation of quantum…

Statistical Mechanics · Physics 2018-07-20 Zhao-Yu Han , Jun Wang , Heng Fan , Lei Wang , Pan Zhang

One of the key requirements for incorporating machine learning into the drug discovery process is complete reproducibility and traceability of the model building and evaluation process. With this in mind, we have developed an end-to-end…

In all but the most trivial optimization problems, the structure of the solutions exhibit complex interdependencies between the input parameters. Decades of research with stochastic search techniques has shown the benefit of explicitly…

Neural and Evolutionary Computing · Computer Science 2017-03-23 Shumeet Baluja

Given a new dataset D and a low compute budget, how should we choose a pre-trained model to fine-tune to D, and set the fine-tuning hyperparameters without risking overfitting, particularly if D is small? Here, we extend automated machine…

Machine Learning · Computer Science 2022-06-28 Ekrem Öztürk , Fabio Ferreira , Hadi S. Jomaa , Lars Schmidt-Thieme , Josif Grabocka , Frank Hutter

With the growing popularity of Large Reasoning Models and their results in solving mathematical problems, it becomes crucial to measure their capabilities. We introduce a pipeline for both automatic and interactive verification as a more…

Artificial Intelligence · Computer Science 2026-02-25 Varvara Sazonova , Dmitri Shmelkin , Stanislav Kikot , Vasily Motolygin

Matrix multiplication is the bedrock in Deep Learning inference application. When it comes to hardware acceleration on edge computing devices, matrix multiplication often takes up a great majority of the time. To achieve better performance…

Machine Learning · Computer Science 2021-10-12 Yuyang Zhang , Dik Hin Leung , Min Guo , Yijia Xiao , Haoyue Liu , Yunfei Li , Jiyuan Zhang , Guan Wang , Zhen Chen

This paper explores a top-down approach to automating incremental advances in machine learning research through component-level innovation, facilitated by Large Language Models (LLMs). Our framework systematically generates novel…

Machine Learning · Computer Science 2024-09-10 Shervin Ardeshir

Automatic machine learning (AutoML) is a key enabler of the mass deployment of the next generation of machine learning systems. A key desideratum for future ML systems is the automatic selection of models and hyperparameters. We present a…

Machine Learning · Computer Science 2022-02-22 Moe Kayali , Chi Wang

The era of huge data necessitates highly efficient machine learning algorithms. Many common machine learning algorithms, however, rely on computationally intensive subroutines that are prohibitively expensive on large datasets. Oftentimes,…

Machine Learning · Computer Science 2023-09-26 Mo Tiwari

OpenTensor is a reproduction of AlphaTensor, which discovered a new algorithm that outperforms the state-of-the-art methods for matrix multiplication by Deep Reinforcement Learning (DRL). While AlphaTensor provides a promising framework for…

Artificial Intelligence · Computer Science 2024-06-04 Yiwen Sun , Wenye Li

To efficiently select optimal dataset combinations for enhancing multi-task learning (MTL) performance in large language models, we proposed a novel framework that leverages a neural network to predict the best dataset combinations. The…

Computation and Language · Computer Science 2025-05-06 Zaifu Zhan , Rui Zhang

Experts in machine learning leverage domain knowledge to navigate decisions in model selection, hyperparameter optimization, and resource allocation. This is particularly critical for fine-tuning language models (LMs), where repeated trials…

Computation and Language · Computer Science 2025-10-07 Ernesto L. Estevanell-Valladares , Suilan Estevez-Velarde , Yoan Gutiérrez , Andrés Montoyo , Ruslan Mitkov

Recently numerous machine learning based methods for combinatorial optimization problems have been proposed that learn to construct solutions in a sequential decision process via reinforcement learning. While these methods can be easily…

Machine Learning · Computer Science 2022-03-16 André Hottung , Yeong-Dae Kwon , Kevin Tierney

Automated machine learning (AutoML) has emerged as a promising paradigm for automating machine learning (ML) pipeline design, broadening AI adoption. Yet its reliability in complex domains such as cybersecurity remains underexplored. This…

Cryptography and Security · Computer Science 2025-09-30 Sherif Saad , Kevin Shi , Mohammed Mamun , Hythem Elmiligi

With dramatic breakthroughs in recent years, machine learning is showing great potential to upgrade the toolbox for power system optimization. Understanding the strength and limitation of machine learning approaches is crucial to decide…

Systems and Control · Electrical Eng. & Systems 2022-02-03 Guangchun Ruan , Haiwang Zhong , Guanglun Zhang , Yiliu He , Xuan Wang , Tianjiao Pu

Designing recommendation systems with limited or no available training data remains a challenge. To that end, a new combinatorial optimization problem is formulated to generate optimized item selection for experimentation with the goal to…

Information Retrieval · Computer Science 2021-12-07 Bernard Kleynhans , Xin Wang , Serdar Kadıoğlu

As the field of data science continues to grow, there will be an ever-increasing demand for tools that make machine learning accessible to non-experts. In this paper, we introduce the concept of tree-based pipeline optimization for…

Neural and Evolutionary Computing · Computer Science 2016-03-22 Randal S. Olson , Nathan Bartley , Ryan J. Urbanowicz , Jason H. Moore

Pipeline parallelism enables efficient training of Large Language Models (LLMs) on large-scale distributed accelerator clusters. Yet, pipeline bubbles during startup and tear-down reduce the utilization of accelerators. Although efficient…

Machine Learning · Computer Science 2023-05-16 Kazuki Osawa , Shigang Li , Torsten Hoefler