相关论文: Property-Guided Molecular Generation and Optimizat…

Normalizing flow (NF) has gained popularity over traditional maximum likelihood based methods due to its strong capability to model complex data distributions. However, the standard approach, which maps the observed data to a normal…

Molecular optimization, which aims to discover improved molecules from a vast chemical search space, is a critical step in chemical development. Various artificial intelligence technologies have demonstrated high effectiveness and…

Modern generative models achieve excellent quality in a variety of tasks including image or text generation and chemical molecule modeling. However, existing methods often lack the essential ability to generate examples with requested…

Molecular dynamics (MD) is a crucial technique for simulating biological systems, enabling the exploration of their dynamic nature and fostering an understanding of their functions and properties. To address exploration inefficiency,…

Given (small amounts of) time-series' data from a high-dimensional, fine-grained, multiscale dynamical system, we propose a generative framework for learning an effective, lower-dimensional, coarse-grained dynamical model that is predictive…

Deep generative models that produce novel molecular structures have the potential to facilitate chemical discovery. Flow matching is a recently proposed generative modeling framework that has achieved impressive performance on a variety of…

Molecular property prediction and generative design via deep learning models has been the subject of intense research given its potential to accelerate development of new, high-performance materials. More recently, these workflows have been…

Flow matching has emerged as a powerful generative framework, with recent few-step methods achieving remarkable inference acceleration. However, we identify a critical yet overlooked limitation: these models suffer from severe diversity…

Generative artificial intelligence is now a widely used tool in molecular science. Despite the popularity of probabilistic generative models, numerical experiments benchmarking their performance on molecular data are lacking. In this work,…

Poaching poses significant threats to wildlife and biodiversity. A valuable step in reducing poaching is to forecast poacher behavior, which can inform patrol planning and other conservation interventions. Existing poaching prediction…

With the rapid advancement of diffusion-based generative models, portrait image animation has achieved remarkable results. However, it still faces challenges in temporally consistent video generation and fast sampling due to its iterative…

Existing generative models for time series forecasting often transform simple priors (typically Gaussian) into complex data distributions. However, their sampling initialization, independent of historical data, hinders the capture of…

It is well known that deep generative models have a rich latent space, and that it is possible to smoothly manipulate their outputs by traversing this latent space. Recently, architectures have emerged that allow for more complex…

Generative models hold great promise for accelerating material discovery but are often limited by their inflexible single-stage generative process in designing valid and diverse materials. To address this, we propose a two-stage generative…

Generative models have become increasingly powerful tools for robot motion generation, enabling flexible and multimodal trajectory generation across various tasks. Yet, most existing approaches remain limited in handling multiple types of…

The discovery of inorganic crystal structures with targeted properties is a significant challenge in materials science. Generative models, especially state-of-the-art diffusion models, offer the promise of modeling complex data…

The generation of molecules with desired properties has become increasingly popular, revolutionizing the way scientists design molecular structures and providing valuable support for chemical and drug design. However, despite the potential…

Molecular discovery is a multi-objective optimization problem that requires identifying a molecule or set of molecules that balance multiple, often competing, properties. Multi-objective molecular design is commonly addressed by combining…

Flow matching models have emerged as a powerful method for generative modeling on domains like images or videos, and even on irregular or unstructured data like 3D point clouds or even protein structures. These models are commonly trained…

Training-free guided generation is a widely used and powerful technique that allows the end user to exert further control over the generative process of flow/diffusion models. Generally speaking, two families of techniques have emerged for…