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Drug discovery is a complex process that involves multiple stages and tasks. However, existing molecular generative models can only tackle some of these tasks. We present Generalist Molecular generative model (GenMol), a versatile framework…

Machine Learning · Computer Science 2025-07-24 Seul Lee , Karsten Kreis , Srimukh Prasad Veccham , Meng Liu , Danny Reidenbach , Yuxing Peng , Saee Paliwal , Weili Nie , Arash Vahdat

Generative modeling has recently shown great promise in computer vision, but it has mostly focused on synthesizing visually realistic images. In this paper, motivated by multi-task learning of shareable feature representations, we consider…

Computer Vision and Pattern Recognition · Computer Science 2021-06-28 Zhipeng Bao , Martial Hebert , Yu-Xiong Wang

We report a series of deep learning models to solve complex forward and inverse design problems in molecular modeling and design. Using both diffusion models inspired by nonequilibrium thermodynamics and attention-based transformer…

Materials Science · Physics 2023-06-21 Rachel K. Luu , Marcin Wysokowski , Markus J. Buehler

Recent breakthroughs in diffusion models, multimodal pretraining, and efficient finetuning have led to an explosion of text-to-image generative models. Given human evaluation is expensive and difficult to scale, automated methods are…

Computer Vision and Pattern Recognition · Computer Science 2023-10-19 Dhruba Ghosh , Hanna Hajishirzi , Ludwig Schmidt

In the context of natural language processing, representation learning has emerged as a newly active research subject because of its excellent performance in many applications. Learning representations of words is a pioneering study in this…

Computation and Language · Computer Science 2016-11-23 Kuan-Yu Chen , Shih-Hung Liu , Berlin Chen , Hsin-Min Wang

Next-generation multimodal foundation models capable of any-to-any cross-modal generation and multi-turn interaction will serve as core components of artificial general intelligence systems, playing a pivotal role in human-machine…

Computation and Language · Computer Science 2025-10-17 Run Luo , Xiaobo Xia , Lu Wang , Longze Chen , Renke Shan , Jing Luo , Min Yang , Tat-Seng Chua

Neural networks are the backbone of modern artificial intelligence, but designing, evaluating, and comparing them remains labor-intensive. While numerous datasets exist for training, there are few standardized collections of the models…

We provide an overview of the diffusion model as a method to generate new samples. Generative models have been recently adopted for tasks such as art generation (Stable Diffusion, Dall-E) and text generation (ChatGPT). Diffusion models in…

Machine Learning · Statistics 2025-06-13 Justin Le

Generative models such as Variational Autoencoders (VAEs) and Generative Adversarial Networks (GANs) have shown promise in sequential recommendation tasks. However, they face challenges, including posterior collapse and limited…

Machine Learning · Computer Science 2024-10-28 Sharare Zolghadr , Ole Winther , Paul Jeha

In light of the recent advancements in machine learning, we propose a novel approach to neutron source distribution estimation through the utilisation of probabilistic generative models. The estimation is based on a Monte Carlo particle…

Instrumentation and Detectors · Physics 2026-05-13 Jose Ignacio Robledo , Norberto Schmidt , Klaus Lieutenant , Jingjing Li , Stefan Kesselheim , Paul Zakalek

Variational autoencoder (VAE) and generative adversarial networks (GAN) have found widespread applications in clustering and have achieved significant success. However, the potential of these approaches may be limited due to VAE's mediocre…

Machine Learning · Computer Science 2023-12-14 Jie Yan , Jing Liu , Zhong-yuan Zhang

Event skeleton generation, aiming to induce an event schema skeleton graph with abstracted event nodes and their temporal relations from a set of event instance graphs, is a critical step in the temporal complex event schema induction task.…

Computation and Language · Computer Science 2023-05-30 Fangqi Zhu , Lin Zhang , Jun Gao , Bing Qin , Ruifeng Xu , Haiqin Yang

Generative models (e.g., GANs, diffusion models) learn the underlying data distribution in an unsupervised manner. However, many applications of interest require sampling from a particular region of the output space or sampling evenly over…

Computer Vision and Pattern Recognition · Computer Science 2022-10-18 Chen Henry Wu , Saman Motamed , Shaunak Srivastava , Fernando De la Torre

We demonstrate in this paper that a generative model can be designed to perform classification tasks under challenging settings, including adversarial attacks and input distribution shifts. Specifically, we propose a conditional variational…

Computer Vision and Pattern Recognition · Computer Science 2019-02-12 Houpu Yao , Malcolm Regan , Yezhou Yang , Yi Ren

There are many frameworks for deep generative modeling, each often presented with their own specific training algorithms and inference methods. Here, we demonstrate the connections between existing deep generative models and the recently…

Machine Learning · Computer Science 2023-02-01 Dinghuai Zhang , Ricky T. Q. Chen , Nikolay Malkin , Yoshua Bengio

Unified Multimodal Models (UMMs) have demonstrated remarkable performance in text-to-image generation (T2I) and editing (TI2I), whether instantiated as assembled unified frameworks which couple powerful vision-language model (VLM) with…

Computer Vision and Pattern Recognition · Computer Science 2025-10-01 Yuxin Song , Wenkai Dong , Shizun Wang , Qi Zhang , Song Xue , Tao Yuan , Hu Yang , Haocheng Feng , Hang Zhou , Xinyan Xiao , Jingdong Wang

As deep learning models grow, sparsity is becoming an increasingly critical component of deep neural networks, enabling improved performance and reduced storage. However, existing frameworks offer poor support for sparsity. Specialized…

Machine Learning · Computer Science 2023-04-18 Andrei Ivanov , Nikoli Dryden , Tal Ben-Nun , Saleh Ashkboos , Torsten Hoefler

Large Language Models (LLMs) have scaled rapidly in size and complexity, requiring increasingly intricate parallelism for distributed training, such as 3D parallelism. This sophistication motivates a shift toward simpler, more debuggable…

Programming Languages · Computer Science 2025-09-10 Youjie Li , Cheng Wan , Zhiqi Lin , Hongyu Zhu , Jiacheng Yang , Ziang Song , Xinyi Di , Jiawei Wu , Huiyao Shu , Wenlei Bao , Yanghua Peng , Haibin Lin , Li-Wen Chang

Generative AI (GenAI) has revolutionized data-driven modeling by enabling the synthesis of high-dimensional data across various applications, including image generation, language modeling, biomedical signal processing, and anomaly…

Machine Learning · Computer Science 2025-09-09 Yao Xie , Xiuyuan Cheng

In the past few years, deep generative models, such as generative adversarial networks \autocite{GAN}, variational autoencoders \autocite{vaepaper}, and their variants, have seen wide adoption for the task of modelling complex data…

Machine Learning · Statistics 2020-09-02 Guilherme G. P. Freitas Pires , Mário A. T. Figueiredo
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