相关论文: AntibodyFlow: Normalizing Flow Model for Designing…

The use of deep learning methods for modeling fluid flow has drawn a lot of attention in the past few years. In situations where conventional numerical approaches can be computationally expensive, these techniques have shown promise in…

The inapplicability of amino acid covariation methods to small protein families has limited their use for structural annotation of whole genomes. Recently, deep learning has shown promise in allowing accurate residue-residue contact…

The generation of accurate 3D molecular conformations is a pivotal challenge in computational chemistry and drug discovery. Recently, diffusion and flow matching models have achieved remarkable success. However, there is a critical…

Background and Objective: In brain imaging, geometric surface models are essential for analyzing the 3D shapes of anatomical structures. Alzheimer's disease (AD) is associated with significant cortical atrophy, making such shape analysis a…

Domain Randomization (DR) is known to require a significant amount of training data for good performance. We argue that this is due to DR's strategy of random data generation using a uniform distribution over simulation parameters, as a…

Biological datasets amenable to applied machine learning are more available today than ever before, yet they lack adequate representation in the Data-for-Good community. Here we present a work in progress case study performing analysis on…

In recent decades, antibodies have emerged as indispensable therapeutics for combating diseases, particularly viral infections. However, their development has been hindered by limited structural information and labor-intensive engineering…

Molecular 3D conformations play a key role in determining how molecules interact with other molecules or protein surfaces. Recent deep learning advancements have improved conformation prediction, but slow training speeds and difficulties in…

Deep generative models provide a promising approach to de novo 3D peptide design. Most of them jointly model the distributions of peptide's position, orientation, and conformation, attempting to simultaneously converge to the target pocket.…

Cross-domain recommendation (CDR) has been increasingly explored to address data sparsity and cold-start issues. However, recent approaches typically disentangle domain-invariant features shared between source and target domains, as well as…

Conditional flow matching (CFM) stands out as an efficient, simulation-free approach for training flow-based generative models, achieving remarkable performance for data generation. However, CFM is insufficient to ensure accuracy in…

In this work we propose to validate the predictive capabilities of one-dimensional (1D) blood flow models with full three-dimensional (3D) models in the context of patient-specific coronary hemodynamics in hyperemic conditions. Such…

Clinical diagnostic guidelines outline the key questions to answer to reach a diagnosis. Inspired by guidelines, we aim to develop a model that learns from electronic health records to determine the optimal sequence of actions for accurate…

Likelihood-based deep generative models have been widely investigated for Image Anomaly Detection (IAD), particularly Normalizing Flows, yet their strict architectural invertibility needs often constrain scalability, particularly in…

Accurate drug target affinity prediction can improve drug candidate selection, accelerate the drug discovery process, and reduce drug production costs. Previous work focused on traditional fingerprints or used features extracted based on…

Accurate charge densities are central to electronic-structure theory, but computing charge-state-dependent densities with density functional theory remains too expensive for large-scale screening and defect workflows. We present ChargeFlow,…

The design of protein sequences with desired functionalities is a fundamental task in protein engineering. Deep generative methods, such as autoregressive models and diffusion models, have greatly accelerated the discovery of novel protein…

Prediction of the blood flow characteristics is of utmost importance for understanding the behavior of the blood arterial network, especially in the presence of vascular diseases such as stenosis. Computational fluid dynamics (CFD) has…

Additive manufacturing has enabled the fabrication of advanced reactor geometries, permitting larger, more complex design spaces. Identifying promising configurations within such spaces presents a significant challenge for current…

To address the issue of computational efficiency related to the modelling of blood flow in complex networks, we derive a family of nonlinear lumped-parameter models for blood flow in compliant vessels departing from a well-established…