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Jul 6

LDMol: Text-Conditioned Molecule Diffusion Model Leveraging Chemically Informative Latent Space

With the emergence of diffusion models as the frontline of generative models, many researchers have proposed molecule generation techniques using conditional diffusion models. However, due to the fundamental nature of a molecule, which carries highly entangled correlations within a small number of atoms and bonds, it becomes difficult for a model to connect raw data with the conditions when the conditions become more complex as natural language. To address this, here we present a novel latent diffusion model dubbed LDMol, which enables a natural text-conditioned molecule generation. Specifically, LDMol is composed of three building blocks: a molecule encoder that produces a chemically informative feature space, a natural language-conditioned latent diffusion model using a Diffusion Transformer (DiT), and an autoregressive decoder for molecule re. In particular, recognizing that multiple SMILES notations can represent the same molecule, we employ a contrastive learning strategy to extract the chemical informative feature space. LDMol not only beats the existing baselines on the text-to-molecule generation benchmark but is also capable of zero-shot inference with unseen scenarios. Furthermore, we show that LDMol can be applied to downstream tasks such as molecule-to-text retrieval and text-driven molecule editing, demonstrating its versatility as a diffusion model.

  • 2 authors
·
May 28, 2024

BS-LDM: Effective Bone Suppression in High-Resolution Chest X-Ray Images with Conditional Latent Diffusion Models

Lung diseases represent a significant global health challenge, with Chest X-Ray (CXR) being a key diagnostic tool due to their accessibility and affordability. Nonetheless, the detection of pulmonary lesions is often hindered by overlapping bone structures in CXR images, leading to potential misdiagnoses. To address this issue, we developed an end-to-end framework called BS-LDM, designed to effectively suppress bone in high-resolution CXR images. This framework is based on conditional latent diffusion models and incorporates a multi-level hybrid loss-constrained vector-quantized generative adversarial network which is crafted for perceptual compression, ensuring the preservation of details. To further enhance the framework's performance, we introduce offset noise and a temporal adaptive thresholding strategy. These additions help minimize discrepancies in generating low-frequency information, thereby improving the clarity of the generated soft tissue images. Additionally, we have compiled a high-quality bone suppression dataset named SZCH-X-Rays. This dataset includes 818 pairs of high-resolution CXR and dual-energy subtraction soft tissue images collected from a partner hospital. Moreover, we processed 241 data pairs from the JSRT dataset into negative images, which are more commonly used in clinical practice. Our comprehensive experimental and clinical evaluations reveal that BS-LDM excels in bone suppression, underscoring its significant clinical value.

  • 10 authors
·
Dec 20, 2024

FedOT: Ownership Verification and Leakage Tracing via Watermarks for Federated LDMs

Training Latent Diffusion Models (LDMs) within Federated Learning (FL) has attracted increasing attention due to its ability to combine the powerful generative capacity of LDMs with the privacy-preserving properties of FL. However, FL requires sharing the global model with multiple participants, which risks unauthorized model distribution or resale by malicious clients. While an intuitive approach is to adopt existing VAE-based watermarking techniques for LDMs in FL, this strategy falls short in addressing such threats due to two fundamental challenges: (1) Existing methods support ownership verification but lack the ability to trace model leakage to a specific malicious client; (2) VAE-based watermarks are vulnerable, as they can be removed simply by replacing the decoder with a clean counterpart. In this paper, we propose FedOT, the first framework for ownership verification and leakage tracing in federated LDMs. Specifically, to address the first challenge, we design a chunked watermark, where the first part is for ownership verification, and the second part is used for client identification. Furthermore, to overcome the second challenge and secure the model against VAE replacement attack, we introduce Latent Vector Transformation (LVT), which strengthens the connection between the VAE and U-Net latent spaces by modifying the original latent distribution of the VAE. Consequently, any attempt to replace the VAE for watermark removal leads to significant image quality degradation, making the LDM model unusable. Extensive experiments demonstrate that FedOT achieves superior performance in both ownership verification and traceability. Project page: https://spyzixuan.github.io/FedOT/.

  • 4 authors
·
Jun 21 1