相关论文: Score-based 3D molecule generation with neural fie…

The field of neural rendering has witnessed significant progress with advancements in generative models and differentiable rendering techniques. Though 2D diffusion has achieved success, a unified 3D diffusion pipeline remains unsettled.…

A valuable step in the modeling of multiscale dynamical systems in fields such as computational chemistry, biology, materials science and more, is the representative sampling of the phase space over long timescales of interest; this task is…

Developing an effective molecular generation framework even with a limited number of molecules is often important for its practical deployment, e.g., drug discovery, since acquiring task-related molecular data requires expensive and…

High-content phenotypic screening, including high-content imaging (HCI), has gained popularity in the last few years for its ability to characterize novel therapeutics without prior knowledge of the protein target. When combined with deep…

In this work, we present SceneDreamer, an unconditional generative model for unbounded 3D scenes, which synthesizes large-scale 3D landscapes from random noise. Our framework is learned from in-the-wild 2D image collections only, without…

Drug response prediction (DRP) is a crucial phase in drug discovery, and the most important metric for its evaluation is the IC50 score. DRP results are heavily dependent on the quality of the generated molecules. Existing molecule…

We push the boundaries of electronic structure-based \textit{ab-initio} molecular dynamics (AIMD) beyond 100 million atoms. This scale is otherwise barely reachable with classical force-field methods or novel neural network and machine…

This paper presents a novel Learning from Demonstration (LfD) method that uses neural fields to learn new skills efficiently and accurately. It achieves this by utilizing a shared embedding to learn both scene and motion representations in…

Molecular representation learning has attracted much attention recently. A molecule can be viewed as a 2D graph with nodes/atoms connected by edges/bonds, and can also be represented by a 3D conformation with 3-dimensional coordinates of…

Accelerated molecular dynamics (MD) simulations are implemented to model the sliding process of AFM experiments at speeds close to those found in experiment. In this study the hyperdynamics method, originally devised to extend MD time…

Recent advances in molecular generative models have demonstrated great promise for accelerating scientific discovery, particularly in drug design. However, these models often struggle to generate high-quality molecules, especially in…

AI-based molecule generation provides a promising approach to a large area of biomedical sciences and engineering, such as antibody design, hydrolase engineering, or vaccine development. Because the molecules are governed by physical laws,…

We develop ProxelGen, a protein structure generative model that operates on 3D densities as opposed to the prevailing 3D point cloud representations. Representing proteins as voxelized densities, or proxels, enables new tasks and…

Diffusion models generate samples by denoising along the score of a perturbed target distribution. In practice, one trains a neural diffusion model, which is computationally expensive. Recent work suggests that score matching implicitly…

Despite the remarkable generative capabilities of diffusion models, their integration into safety-critical or scientifically rigorous applications remains hindered by the need to ensure compliance with stringent physical, structural, and…

We challenge black-box purely deep neural approaches for molecules and graph generation, which are limited in controllability and lack formal guarantees. We introduce Neuro-Symbolic Graph Generative Modeling (NSGGM), a neurosymbolic…

Probabilistic diffusion models have achieved state-of-the-art results for image synthesis, inpainting, and text-to-image tasks. However, they are still in the early stages of generating complex 3D shapes. This work proposes Diffusion-SDF, a…

Molecular communication (MC) is a promising paradigm for applications where traditional electromagnetic communications are impractical. However, decoding chemical signals, especially in multi-transmitter systems, remains a key challenge due…

The Conditional Random Field as a Recurrent Neural Network layer is a recently proposed algorithm meant to be placed on top of an existing Fully-Convolutional Neural Network to improve the quality of semantic segmentation. In this paper, we…

Probabilistic denoising diffusion models (DDMs) have set a new standard for 2D image generation. Extending DDMs for 3D content creation is an active field of research. Here, we propose TetraDiffusion, a diffusion model that operates on a…