Related papers: PolyConf: Unlocking Polymer Conformation Generatio…
Despite recent advancement in 3D molecule conformation generation driven by diffusion models, its high computational cost in iterative diffusion/denoising process limits its application. In this paper, an equivariant consistency model…
Over the past two decades polymer nanocomposites have received tremendous interest from industry and academia due to their advanced properties comparative to polymer blends. Many computational studies have revealed that the macroscopic…
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…
The increased energy and power density required in modern electronics poses a challenge for designing new dielectric polymer materials with high energy density while maintaining low loss at high applied electric fields. Recently, an…
Molecule generation is central to a variety of applications. Current attention has been paid to approaching the generation task as subgraph prediction and assembling. Nevertheless, these methods usually rely on hand-crafted or external…
Prediction of a molecule's 3D conformer ensemble from the molecular graph holds a key role in areas of cheminformatics and drug discovery. Existing generative models have several drawbacks including lack of modeling important molecular…
In real world domains, most graphs naturally exhibit a hierarchical structure. However, data-driven graph generation is yet to effectively capture such structures. To address this, we propose a novel approach that recursively generates…
Synthesizability remains a critical bottleneck in generative molecular design. While recent advances have addressed synthesizability in 2D graphs, extending these constraints to 3D for geometry-based conditional generation remains largely…
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…
We introduce MeshGPT, a new approach for generating triangle meshes that reflects the compactness typical of artist-created meshes, in contrast to dense triangle meshes extracted by iso-surfacing methods from neural fields. Inspired by…
Polymers are widely-studied materials with diverse properties and applications determined by different molecular structures. It is essential to represent these structures clearly and explore the full space of achievable chemical designs.…
We consider the problem of undirected polymers (tied at the endpoints) in random environment, also known as the unoriented first passage percolation on the hypercube, in the limit of large dimensions. By means of the multiscale refinement…
We present PolyMorph, a lightweight standalone C++ program that extends its predecessor PolyHoop by a finite-difference solver for multi-component reaction-advection-diffusion equations. PolyMorph simulates two integral parts of tissue…
Understanding how to produce forces using biomolecular building blocks is essential for the development of adaptive synthetic cells and living materials. Here we ask whether a dynamic polymer system can generate deformation forces in soft…
This paper introduces GenCorres, a novel unsupervised joint shape matching (JSM) approach. Our key idea is to learn a mesh generator to fit an unorganized deformable shape collection while constraining deformations between adjacent…
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…
Designing molecules with specific properties is a long-lasting research problem and is central to advancing crucial domains such as drug discovery and material science. Recent advances in deep graph generative models treat molecule design…
Recent advances in Foundation Models for Materials Science are poised to revolutionize the discovery, manufacture, and design of novel materials with tailored properties and responses. Although great strides have been made, successes have…
The conformational landscape of proteins is crucial to understanding their functionality in complex biological processes. Traditional physics-based computational methods, such as molecular dynamics (MD) simulations, suffer from rare event…
Pathologic diagnosis is a critical phase in deciding the optimal treatment procedure for dealing with colorectal cancer (CRC). Colonic polyps, precursors to CRC, can pathologically be classified into two major types: adenomatous and…