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De novo molecule generation can suffer from data inefficiency; requiring large amounts of training data or many sampled data points to conduct objective optimization. The latter is a particular disadvantage when combining deep generative…

Computational Engineering, Finance, and Science · Computer Science 2025-10-30 Morgan Thomas , Noel M. O'Boyle , Andreas Bender , Chris De Graaf

We consider the problem of black-box function optimization over the boolean hypercube. Despite the vast literature on black-box function optimization over continuous domains, not much attention has been paid to learning models for…

The problem of a deep learning model losing performance on a previously learned task when fine-tuned to a new one is a phenomenon known as Catastrophic forgetting. There are two major ways to mitigate this problem: either preserving…

Computer Vision and Pattern Recognition · Computer Science 2019-07-24 Shivangi Srivastava , Maxim Berman , Matthew B. Blaschko , Devis Tuia

Reverse engineering deep ReLU networks is a critical problem in understanding the complex behavior and interpretability of neural networks. In this research, we present a novel method for reconstructing deep ReLU networks by leveraging…

Machine Learning · Computer Science 2023-12-11 Mehrab Hamidi

Models of physics beyond the Standard Model often contain a large number of parameters. These form a high-dimensional space that is computationally intractable to fully explore. Experimental constraints project onto a subspace of viable…

High Energy Physics - Theory · Physics 2022-01-05 Jacob Hollingsworth , Michael Ratz , Philip Tanedo , Daniel Whiteson

Large-scale pre-trained models (PTMs) provide remarkable zero-shot classification capability covering a wide variety of object classes. However, practical applications do not always require the classification of all kinds of objects, and…

Machine Learning · Computer Science 2024-11-04 Yusuke Kuwana , Yuta Goto , Takashi Shibata , Go Irie

The ability to accurately model random fields plays a critical role in science and engineering for problems involving uncertain, spatially-varying quantities such as heterogeneous material properties and turbulent flows. Deep generative…

We study zeroth-order optimization where solutions must minimize a cost $d(s)$ while maintaining high probability under a complex generative prior $L(s)$ (e.g., a parameterized model). This reduces to sampling from a target distribution…

Machine Learning · Computer Science 2026-05-06 Pranjal Awasthi , Sreenivas Gollapudi , Ravi Kumar , Kamesh Munagala

We address the problem of training models with black-box and hard-to-optimize metrics by expressing the metric as a monotonic function of a small number of easy-to-optimize surrogates. We pose the training problem as an optimization over a…

Machine Learning · Computer Science 2020-02-21 Qijia Jiang , Olaoluwa Adigun , Harikrishna Narasimhan , Mahdi Milani Fard , Maya Gupta

The emergence of foundational models has greatly improved performance across various downstream tasks, with fine-tuning often yielding even better results. However, existing fine-tuning approaches typically require access to model weights…

Computer Vision and Pattern Recognition · Computer Science 2025-02-04 Matan Levy , Rami Ben-Ari , Dvir Samuel , Nir Darshan , Dani Lischinski

Deep learning algorithms have recently shown to be a successful tool in estimating parameters of statistical models for which simulation is easy, but likelihood computation is challenging. But the success of these approaches depends on…

Machine Learning · Statistics 2024-02-20 Amanda Lenzi , Haavard Rue

Adaptable models could greatly benefit robotic agents operating in the real world, allowing them to deal with novel and varying conditions. While approaches such as Bayesian inference are well-studied frameworks for adapting models to…

Machine Learning · Computer Science 2023-10-20 Orr Krupnik , Elisei Shafer , Tom Jurgenson , Aviv Tamar

Advances in generative models increase the need for sample quality assessment. To do so, previous methods rely on a pre-trained feature extractor to embed the generated samples and real samples into a common space for comparison. However,…

Computer Vision and Pattern Recognition · Computer Science 2024-07-23 Jingyi Xu , Hieu Le , Dimitris Samaras

Recently, an extensive amount of research has been focused on compressing and accelerating Deep Neural Networks (DNN). So far, high compression rate algorithms require part of the training dataset for a low precision calibration, or a…

Machine Learning · Computer Science 2020-04-08 Matan Haroush , Itay Hubara , Elad Hoffer , Daniel Soudry

Deep generative networks have been widely used for learning mappings from a low-dimensional latent space to a high-dimensional data space. In many cases, data transformations are defined by linear paths in this latent space. However, the…

Machine Learning · Statistics 2019-12-06 Marissa Connor , Christopher Rozell

The process of learning a manipulation task depends strongly on the action space used for exploration: posed in the incorrect action space, solving a task with reinforcement learning can be drastically inefficient. Additionally, similar…

Stochastic Gradient Descent (SGD) has proven to be remarkably effective in optimizing deep neural networks that employ ever-larger numbers of parameters. Yet, improving the efficiency of large-scale optimization remains a vital and highly…

Machine Learning · Computer Science 2020-11-11 Frithjof Gressmann , Zach Eaton-Rosen , Carlo Luschi

The ability to accelerate the design of biological sequences can have a substantial impact on the progress of the medical field. The problem can be framed as a global optimization problem where the objective is an expensive black-box…

Machine Learning · Computer Science 2022-09-15 Leo Feng , Padideh Nouri , Aneri Muni , Yoshua Bengio , Pierre-Luc Bacon

The challenge of discovering new molecules with desired properties is crucial in domains like drug discovery and material design. Recent advances in deep learning-based generative methods have shown promise but face the issue of sample…

Biomolecules · Quantitative Biology 2024-12-31 Hyeonah Kim , Minsu Kim , Sanghyeok Choi , Jinkyoo Park

Reinforcement learning provides a framework for learning to control which actions to take towards completing a task through trial-and-error. In many applications observing interactions is costly, necessitating sample-efficient learning. In…

Machine Learning · Statistics 2020-11-04 Charles Gadd , Markus Heinonen , Harri Lähdesmäki , Samuel Kaski