相关论文: AbFlowNet: Optimizing Antibody-Antigen Binding Ene…

Antigen-antibody binding is a critical process in the immune response. Although recent progress has advanced antibody design, current methods lack a generative framework for end-to-end modeling of full-atom antibody structures and struggle…

Antibodies, crucial for immune defense, primarily rely on complementarity-determining regions (CDRs) to bind and neutralize antigens, such as viruses. The design of these CDRs determines the antibody's affinity and specificity towards its…

Therapeutic antibodies have been extensively studied in drug discovery and development in the past decades. Antibodies are specialized protective proteins that bind to antigens in a lock-to-key manner. The binding strength/affinity between…

Antibodies are proteins produced by the immune system that recognize and bind to specific antigens, and their 3D structures are crucial for understanding their binding mechanism and designing therapeutic interventions. The specificity of…

Antibody design remains a critical challenge in therapeutic and diagnostic development, particularly for complex antigens with diverse binding interfaces. Current computational methods face two main limitations: (1) capturing geometric…

Generative Flow Networks (GFlowNets) have demonstrated significant performance improvements for generating diverse discrete objects $x$ given a reward function $R(x)$, indicating the utility of the object and trained independently from the…

Generative Flow Networks (GFlowNets) are a novel class of generative models designed to sample from unnormalized distributions and have found applications in various important tasks, attracting great research interest in their training…

We present two novel generative geometric deep learning frameworks, termed Flow Matching PointNet and Diffusion PointNet, for predicting fluid flow variables on irregular geometries by incorporating PointNet into flow matching and diffusion…

Antibody-drug conjugate (ADC) has revolutionized the field of cancer treatment in the era of precision medicine due to their ability to precisely target cancer cells and release highly effective drug. Nevertheless, the realization of…

Diffusion model deployment has been suffering from high energy consumption and inference latency despite its superior performance in visual generation tasks. Dynamic voltage and frequency scaling (DVFS) offers a promising solution to…

Reinforcement Learning (RL) algorithms aim to learn an optimal policy by iteratively sampling actions to learn how to maximize the total expected return, $R(x)$. GFlowNets are a special class of algorithms designed to generate diverse…

Unitary Synthesis, the decomposition of a unitary matrix into a sequence of quantum gates, is a fundamental challenge in quantum compilation. Prevailing reinforcement learning (RL) approaches are often hampered by sparse reward signals,…

Adverse drug reaction (ADR) prediction plays a crucial role in both health care and drug discovery for reducing patient mortality and enhancing drug safety. Recently, many studies have been devoted to effectively predict the drug-ADRs…

Antibodies offer great potential for the treatment of various diseases. However, the discovery of therapeutic antibodies through traditional wet lab methods is expensive and time-consuming. The use of generative models in designing…

Online reinforcement learning (RL) has been central to post-training language models, but its extension to diffusion models remains challenging due to intractable likelihoods. Recent works discretize the reverse sampling process to enable…

The precise fusion of computational fluid dynamic (CFD) data, wind tunnel tests data, and flight tests data in aerodynamic area is essential for obtaining comprehensive knowledge of both localized flow structures and global aerodynamic…

Deep Reinforcement Learning (DRL) has emerged as a promising approach for handling highly dynamic and nonlinear Active Flow Control (AFC) problems. However, the computational cost associated with training DRL models presents a significant…

In recent years, deep learning (DL) approaches have demonstrated promising results in decoding hemodynamic responses captured by functional near-infrared spectroscopy (fNIRS), particularly in the context of brain-computer interface (BCI)…

Existing learning-based methods effectively reconstruct HDR images from multi-exposure LDR inputs with extended dynamic range and improved detail, but they rely more on empirical design rather than theoretical foundation, which can impact…

Despite tremendous recent progress, Flow Matching methods still suffer from exposure bias due to discrepancies in training and inference. This paper investigates the root causes of exposure bias in Flow Matching, including: (1) the model…