相关论文: Unifying Polymer Modeling and Design via a Conform…

Deep Generative Machine Learning Models (DGMs) have been growing in popularity across the design community thanks to their ability to learn and mimic complex data distributions. DGMs are conventionally trained to minimize statistical…

Cellular functions crucially depend on the precise execution of complex biochemical reactions taking place on the chromatin fiber in the tightly packed environment of the cell nucleus. Despite the availability of large data sets probing…

In this work, we introduce new families of nonconforming approximation methods for reconstructing functions on general polygonal meshes. These methods are defined using degrees of freedom based on weighted moments of orthogonal polynomials…

A unified simulator that can model diverse physical phenomena without solver-specific redesign is a long-standing goal across simulation science. We present a learning-based particle simulator built on a single transformer architecture to…

Graph neural networks (GNNs) are often trained on individual datasets, requiring specialized models and significant hyperparameter tuning due to the unique structures and features of each dataset. This approach limits the scalability and…

Accurate and efficient prediction of polymer properties is of great significance in polymer design. Conventionally, expensive and time-consuming experiments or simulations are required to evaluate polymer functions. Recently, Transformer…

Ground motion prediction (GMP) models are critical for hazard reduction before, during and after destructive earthquakes. In these three stages, intensity forecasting, early warning and interpolation models are corresponding employed to…

Concept Bottleneck Models (CBMs) aim to improve interpretability in Deep Learning by structuring predictions through human-understandable concepts, but they provide no way to verify whether learned concepts align with the human's intended…

Generating human motion guided by conditions such as textual descriptions is challenging due to the need for datasets with pairs of high-quality motion and their corresponding conditions. The difficulty increases when aiming for finer…

Polymers play a crucial role in the development of engineering materials, with applications ranging from mechanical to biomedical fields. However, the limited polymerization processes constrain the variety of organic building blocks that…

In scientific and engineering domains, modeling high-dimensional complex systems governed by partial differential equations (PDEs) remains challenging in terms of physical consistency and numerical stability. However, existing approaches,…

Leading approaches in machine vision employ different architectures for different tasks, trained on costly task-specific labeled datasets. This complexity has held back progress in areas, such as robotics, where robust task-general…

Molecular dynamics (MD) is a powerful technique for studying microscopic phenomena, but its computational cost has driven significant interest in the development of deep learning-based surrogate models. We introduce generative modeling of…

Deep Feedback Models (DFMs) are a new class of stateful neural networks that combine bottom up input with high level representations over time. This feedback mechanism introduces dynamics into otherwise static architectures, enabling DFMs…

Kernel machines have sustained continuous progress in the field of quantum chemistry. In particular, they have proven to be successful in the low-data regime of force field reconstruction. This is because many equivariances and invariances…

Antimicrobial resistance is one of the biggest health problem, especially in the current period of COVID-19 pandemic. Due to the unique membrane-destruction bactericidal mechanism, antimicrobial peptide-mimetic copolymers are paid more…

Generating high-dimensional visual modalities is a computationally intensive task. A common solution is progressive generation, where the outputs are synthesized in a coarse-to-fine spectral autoregressive manner. While diffusion models…

Dimerization and subsequent aggregation of polymers and biopolymers often occur under nonequilibrium conditions. When the initial state of the polymer is not collapsed or the final folded native state, the dynamics of dimerization can…

Across scientific domains, generating new models or optimizing existing ones while meeting specific criteria is crucial. Traditional machine learning frameworks for guided design use a generative model and a surrogate model (discriminator),…

This paper aims to design a unified Computer-Aided Design (CAD) generation system that can easily generate CAD models based on the user's inputs in the form of textual description, images, point clouds, or even a combination of them.…