相关论文: Navigating Chemical Space with Latent Flows

Generative models have gained popularity for their potential applications in imaging science, such as image reconstruction, posterior sampling and data sharing. Flow-based generative models are particularly attractive due to their ability…

Unraveling the connections between microscopic structure, emergent physical properties, and slow dynamics has long been a challenge when studying the glass transition. The absence of clear visible structural order in amorphous…

Accurate perception of dynamic traffic scenes is crucial for high-level autonomous driving systems, requiring robust object motion estimation and instance segmentation. However, traditional methods often treat them as separate tasks,…

Computational fluid dynamics is both a thriving research field and a key tool for advanced industry applications. The central challenge is to simulate turbulent flows in complex geometries, a compute-power intensive task due to the large…

Generation of molecules with desired chemical and biological properties such as high drug-likeness, high binding affinity to target proteins, is critical for drug discovery. In this paper, we propose a probabilistic generative model to…

The characterization of interstellar chemical inventories provides valuable insight into the chemical and physical processes in astrophysical sources. The discovery of new interstellar molecules becomes increasingly difficult as the number…

Drug discovery using deep learning has attracted a lot of attention of late as it has obvious advantages like higher efficiency, less manual guessing and faster process time. In this paper, we present a novel neural network for generating…

Over the past decade, machine learning model complexity has grown at an extraordinary rate, as has the scale of the systems training such large models. However there is an alarmingly low hardware utilization (5-20%) in large scale AI…

The core challenge for streaming video generation is maintaining the content consistency in long context, which poses high requirement for the memory design. Most existing solutions maintain the memory by compressing historical frames with…

In recent years, conventional chemistry techniques have faced significant challenges due to their inherent limitations, struggling to cope with the increasing complexity and volume of data generated in contemporary research endeavors.…

Discovering new solid-state materials requires rapidly exploring the vast space of crystal structures and locating stable regions. Generating stable materials with desired properties and compositions is extremely difficult as we search for…

As motivated by studies of cellular motility driven by spatiotemporal chemotactic gradients in microdevices, we develop a framework for constructing approximate analytical solutions for the location, speed and cellular densities for cell…

Contemporary materials science research is heavily conducted in silico, involving massive simulations of the atomic-scale evolution of materials. Cataloging basic patterns in the atomic displacements is key to understanding and predicting…

With the recent advances in machine learning for quantum chemistry, it is now possible to predict the chemical properties of compounds and to generate novel molecules. Existing generative models mostly use a string- or graph-based…

For intelligent transportation systems and autonomous vehicles to operate safely and efficiently, they must reliably predict the future motion and trajectory of surrounding agents within complex traffic environments. At the same time, the…

We propose a method for the data-driven inference of temporal evolutions of physical functions with deep learning. More specifically, we target fluid flows, i.e. Navier-Stokes problems, and we propose a novel LSTM-based approach to predict…

Various machine learning tasks, from generative modeling to domain adaptation, revolve around the concept of dataset transformation and manipulation. While various methods exist for transforming unlabeled datasets, principled methods to do…

Although machine learning has been successfully used to propose novel molecules that satisfy desired properties, it is still challenging to explore a large chemical space efficiently. In this paper, we present a conditional molecular design…

Organic molecular crystals underpin technologies ranging from pharmaceuticals to organic electronics, yet predicting solid-state packing of molecules remains challenging because candidate generation is combinatorial and stability is only…

Recent deep generative models are able to provide photo-realistic images as well as visual or textual content embeddings useful to address various tasks of computer vision and natural language processing. Their usefulness is nevertheless…