相关论文: MING: A Functional Approach to Learning Molecular …

Humans continually expand their learned knowledge to new domains and learn new concepts without any interference with past learned experiences. In contrast, machine learning models perform poorly in a continual learning setting, where input…

Disentangled representations can be useful in many downstream tasks, help to make deep learning models more interpretable, and allow for control over features of synthetically generated images that can be useful in training other models…

The ability to computationally generate novel yet physically foldable protein structures could lead to new biological discoveries and new treatments targeting yet incurable diseases. Despite recent advances in protein structure prediction,…

Text-guided molecule generation is a task where molecules are generated to match specific textual descriptions. Recently, most existing SMILES-based molecule generation methods rely on an autoregressive architecture. In this work, we…

Diffusion-based methods represented as stochastic differential equations on a continuous-time domain have recently proven successful as a non-adversarial generative model. Training such models relies on denoising score matching, which can…

Although generative models hold promise for discovering molecules with optimized desired properties, they often fail to suggest synthesizable molecules that improve upon the known molecules seen in training. We find that a key limitation is…

Masked diffusion models (MDM) are powerful generative models for discrete data that generate samples by progressively unmasking tokens in a sequence. Each token can take one of two states: masked or unmasked. We observe that token sequences…

We present the first acquisition-agnostic diffusion generative model for Magnetic Resonance Imaging (MRI) in the neonatal intensive care unit (NICU) to solve a range of inverse problems for shortening scan time and improving motion…

Diffusion models have had a profound impact on many application areas, including those where data are intrinsically infinite-dimensional, such as images or time series. The standard approach is first to discretize and then to apply…

Deep generative models are able to suggest new organic molecules by generating strings, trees, and graphs representing their structure. While such models allow one to generate molecules with desirable properties, they give no guarantees…

Denoising diffusion probabilistic models (DDPMs) have achieved high quality image generation without adversarial training, yet they require simulating a Markov chain for many steps to produce a sample. To accelerate sampling, we present…

Recent advances in generative models for medical imaging have shown promise in representing multiple modalities. However, the variability in modality availability across datasets limits the general applicability of the synthetic data they…

Dataset distillation enables the training of deep neural networks with comparable performance in significantly reduced time by compressing large datasets into small and representative ones. Although the introduction of generative models has…

Diffusion Probabilistic Models have recently shown remarkable performance in generative image modeling, attracting significant attention in the computer vision community. However, while a substantial amount of diffusion-based research has…

Simulating limit order books (LOBs) has important applications across forecasting and backtesting for financial market data. However, deep generative models struggle in this context due to the high noise and complexity of the data. Previous…

Diffusion models (DMs) are a class of generative machine learning methods that sample a target distribution by transforming samples of a trivial (often Gaussian) distribution using a learned stochastic differential equation. In standard…

To make sense of their surroundings, intelligent systems must transform complex sensory inputs to structured codes that are reduced to task-relevant information such as object category. Biological agents achieve this in a largely autonomous…

Graph Neural Networks (GNNs) have been widely employed for feature representation learning in molecular graphs. Therefore, it is crucial to enhance the expressiveness of feature representation to ensure the effectiveness of GNNs. However, a…

Natural data observed in $\mathbb{R}^n$ is often constrained to an $m$-dimensional manifold $\mathcal{M}$, where $m < n$. This work focuses on the task of building theoretically principled generative models for such data. Current generative…

A molecule's geometry, also known as conformation, is one of a molecule's most important properties, determining the reactions it participates in, the bonds it forms, and the interactions it has with other molecules. Conventional…