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Generating novel and functional protein sequences is critical to a wide range of applications in biology. Recent advancements in conditional diffusion models have shown impressive empirical performance in protein generation tasks. However,…

Machine Learning · Computer Science 2025-12-04 Zinan Ling , Yi Shi , Brett McKinney , Da Yan , Yang Zhou , Bo Hui

We propose a novel generative model within the Bayesian non-parametric learning (BNPL) framework to address some notable failure modes in generative adversarial networks (GANs) and variational autoencoders (VAEs)--these being overfitting in…

Machine Learning · Statistics 2025-06-24 Forough Fazeli-Asl , Michael Minyi Zhang

When deploying machine learning estimators in science and engineering (SAE) domains, it is critical to avoid failed estimations that can have disastrous consequences, e.g., in aero engine design. This work focuses on detecting and…

Machine Learning · Computer Science 2023-10-31 Ruiyuan Kang , Tingting Mu , Panos Liatsis , Dimitrios C. Kyritsis

Generative models which use explicit density modeling (e.g., variational autoencoders, flow-based generative models) involve finding a mapping from a known distribution, e.g. Gaussian, to the unknown input distribution. This often requires…

Machine Learning · Computer Science 2021-12-02 Zhichun Huang , Rudrasis Chakraborty , Vikas Singh

The rapid development of generative models for single-cell gene expression data has created an urgent need for standardised evaluation frameworks. Current evaluation practices suffer from inconsistent metric implementations, incomparable…

Genomics · Quantitative Biology 2026-03-13 Andrea Rubbi , Andrea Giuseppe Di Francesco , Mohammad Lotfollahi , Pietro Liò

We train a generative diffusion model (DM) to simulate ultra-relativistic heavy-ion collisions from end to end. The model takes initial entropy density profiles as input and produces two-dimensional final particle spectra, successfully…

Nuclear Theory · Physics 2025-10-14 Jing-An Sun , Li Yan , Charles Gale , Sangyong Jeon

Generative Adversarial Networks (GANs) have made great progress in synthesizing realistic images in recent years. However, they are often trained on image datasets with either too few samples or too many classes belonging to different data…

Machine Learning · Computer Science 2020-10-16 Shichang Tang

Simultaneously achieving robust classification and high-fidelity generative modeling within a single framework presents a significant challenge. Hybrid approaches, such as Joint Energy-Based Models (JEM), interpret classifiers as EBMs but…

Machine Learning · Computer Science 2026-03-19 Xuwang Yin , Claire Zhang , Julie Steele , Nir Shavit , Tony T. Wang

Computer simulations are becoming an essential tool in many scientific fields from molecular dynamics to aeronautics. In glaciology, future predictions of sea level change require input from ice sheet models. Due to uncertainties in the…

Many generative models have to combat $\textit{missing modes}$. The conventional wisdom to this end is by reducing through training a statistical distance (such as $f$-divergence) between the generated distribution and provided data…

Machine Learning · Statistics 2019-10-28 Peilin Zhong , Yuchen Mo , Chang Xiao , Pengyu Chen , Changxi Zheng

We introduce the first generative model trained on the JetClass dataset. Our model generates jets at the constituent level, and it is a permutation-equivariant continuous normalizing flow (CNF) trained with the flow matching technique. It…

High Energy Physics - Phenomenology · Physics 2025-03-27 Joschka Birk , Erik Buhmann , Cedric Ewen , Gregor Kasieczka , David Shih

In the design phase of an electrical machine, finite element (FE) simulation are commonly used to numerically optimize the performance. The output of the magneto-static FE simulation characterizes the electromagnetic behavior of the…

Machine Learning · Computer Science 2022-11-01 Vivek Parekh , Dominik Flore , Sebastian Schöps

We introduce a novel variational autoencoder (VAE) architecture that can generate realistic and diverse high energy physics events. The model we propose utilizes several techniques from VAE literature in order to simulate high fidelity jet…

High Energy Physics - Phenomenology · Physics 2020-09-11 Kosei Dohi

A fundamental dilemma in generative modeling persists: iterative diffusion models achieve outstanding fidelity, but at a significant computational cost, while efficient few-step alternatives are constrained by a hard quality ceiling. This…

Machine Learning · Computer Science 2025-09-05 Zidong Wang , Yiyuan Zhang , Xiaoyu Yue , Xiangyu Yue , Yangguang Li , Wanli Ouyang , Lei Bai

We propose the Monge Inception Distance (MIND), a metric for evaluating generative models that addresses key limitations of the widely adopted Fr\'echet Inception Distance (FID). The MIND metric leverages the sliced Wasserstein distance to…

Machine Learning · Computer Science 2026-05-11 Quentin Berthet , Yu-Han Wu , Clement Crepy , Romuald Elie , Klaus Greff , Michael Eli Sander

We present energy-based generative flow networks (EB-GFN), a novel probabilistic modeling algorithm for high-dimensional discrete data. Building upon the theory of generative flow networks (GFlowNets), we model the generation process by a…

Machine Learning · Computer Science 2022-06-10 Dinghuai Zhang , Nikolay Malkin , Zhen Liu , Alexandra Volokhova , Aaron Courville , Yoshua Bengio

Recent measurements based on jet production in high energy pp collisions at the CERN LHC with the CMS detector are reported. Specifically, the measurement of the inclusive jet production cross section as a function of the anti-$k_t$…

High Energy Physics - Experiment · Physics 2021-04-28 Cristian Baldenegro

Simulations of particle showers in calorimeters are computationally time-consuming, as they have to reproduce both energy depositions and their considerable fluctuations. A new approach to ultra-fast simulations are generative models where…

Instrumentation and Detectors · Physics 2020-02-05 Martin Erdmann , Jonas Glombitza , Thorben Quast

The simulation of high-energy physics collision events is a key element for data analysis at present and future particle accelerators. The comparison of simulation predictions to data allows looking for rare deviations that can be due to…

High Energy Physics - Experiment · Physics 2024-07-16 Francesco Vaselli , Filippo Cattafesta , Patrick Asenov , Andrea Rizzi

\noindent Hyper-parameter selection is a central practical problem in modern machine learning, governing regularization strength, model capacity, and robustness choices. Cross-validation is often computationally prohibitive at scale, while…

Machine Learning · Statistics 2025-12-24 Hedibert Lopes , Nick Polson , Vadim Sokolov
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