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Apr 17

Learning Geometrically Disentangled Representations of Protein Folding Simulations

Massive molecular simulations of drug-target proteins have been used as a tool to understand disease mechanism and develop therapeutics. This work focuses on learning a generative neural network on a structural ensemble of a drug-target protein, e.g. SARS-CoV-2 Spike protein, obtained from computationally expensive molecular simulations. Model tasks involve characterizing the distinct structural fluctuations of the protein bound to various drug molecules, as well as efficient generation of protein conformations that can serve as an complement of a molecular simulation engine. Specifically, we present a geometric autoencoder framework to learn separate latent space encodings of the intrinsic and extrinsic geometries of the protein structure. For this purpose, the proposed Protein Geometric AutoEncoder (ProGAE) model is trained on the protein contact map and the orientation of the backbone bonds of the protein. Using ProGAE latent embeddings, we reconstruct and generate the conformational ensemble of a protein at or near the experimental resolution, while gaining better interpretability and controllability in term of protein structure generation from the learned latent space. Additionally, ProGAE models are transferable to a different state of the same protein or to a new protein of different size, where only the dense layer decoding from the latent representation needs to be retrained. Results show that our geometric learning-based method enjoys both accuracy and efficiency for generating complex structural variations, charting the path toward scalable and improved approaches for analyzing and enhancing high-cost simulations of drug-target proteins.

  • 5 authors
·
May 20, 2022

CBNet: A Composite Backbone Network Architecture for Object Detection

Modern top-performing object detectors depend heavily on backbone networks, whose advances bring consistent performance gains through exploring more effective network structures. In this paper, we propose a novel and flexible backbone framework, namely CBNetV2, to construct high-performance detectors using existing open-sourced pre-trained backbones under the pre-training fine-tuning paradigm. In particular, CBNetV2 architecture groups multiple identical backbones, which are connected through composite connections. Specifically, it integrates the high- and low-level features of multiple backbone networks and gradually expands the receptive field to more efficiently perform object detection. We also propose a better training strategy with assistant supervision for CBNet-based detectors. Without additional pre-training of the composite backbone, CBNetV2 can be adapted to various backbones (CNN-based vs. Transformer-based) and head designs of most mainstream detectors (one-stage vs. two-stage, anchor-based vs. anchor-free-based). Experiments provide strong evidence that, compared with simply increasing the depth and width of the network, CBNetV2 introduces a more efficient, effective, and resource-friendly way to build high-performance backbone networks. Particularly, our Dual-Swin-L achieves 59.4% box AP and 51.6% mask AP on COCO test-dev under the single-model and single-scale testing protocol, which is significantly better than the state-of-the-art result (57.7% box AP and 50.2% mask AP) achieved by Swin-L, while the training schedule is reduced by 6times. With multi-scale testing, we push the current best single model result to a new record of 60.1% box AP and 52.3% mask AP without using extra training data. Code is available at https://github.com/VDIGPKU/CBNetV2.

  • 8 authors
·
Jul 1, 2021

Resolution scaling governs DINOv3 transfer performance in chest radiograph classification

Self-supervised learning (SSL) has advanced visual representation learning, but its value in chest radiography, a high-volume imaging modality with fine-grained findings, remains unclear. Meta's DINOv3 extends earlier SSL models through Gram-anchored self-distillation. Whether these design choices improve transfer learning for chest radiography has not been systematically tested. We benchmarked DINOv3 against DINOv2 and ImageNet initialization across seven datasets (n>814,000). Two representative backbones were evaluated: ViT-B/16 and ConvNeXt-B. Images were analyzed at 224x224, 512x512, and 1024x1024 pixels. We additionally assessed frozen features from a 7B model. The primary outcome was mean AUROC across labels. At 224x224, DINOv3 and DINOv2 achieved comparable performance on adult datasets. Increasing resolution to 512x512 yielded consistent improvements for DINOv3 over both DINOv2 and ImageNet. In contrast, results in pediatric cohort showed no differences across initializations. Across all settings, ConvNeXt-B outperformed ViT-B/16. Models using frozen DINOv3-7B features underperformed relative to fully finetuned 86-89M-parameter backbones, highlighting the importance of domain adaptation. Scaling to 1024x1024 did not further improve accuracy. Resolution-related gains were most evident for boundary-dependent and small focal abnormalities. In chest radiography, higher input resolution is critical for leveraging the benefits of modern self-supervised models. 512x512 pixels represent a practical upper limit where DINOv3-initialized ConvNeXt-B networks provide the strongest performance, while larger inputs offer minimal return on cost. Clinically, these findings support use of finetuned, mid-sized backbones at 512x512 for chest radiograph interpretation, with the greatest gains expected in detecting subtle or boundary-centered lesions relevant to emergency and critical care settings.

  • 6 authors
·
Oct 8, 2025

Battle of the Backbones: A Large-Scale Comparison of Pretrained Models across Computer Vision Tasks

Neural network based computer vision systems are typically built on a backbone, a pretrained or randomly initialized feature extractor. Several years ago, the default option was an ImageNet-trained convolutional neural network. However, the recent past has seen the emergence of countless backbones pretrained using various algorithms and datasets. While this abundance of choice has led to performance increases for a range of systems, it is difficult for practitioners to make informed decisions about which backbone to choose. Battle of the Backbones (BoB) makes this choice easier by benchmarking a diverse suite of pretrained models, including vision-language models, those trained via self-supervised learning, and the Stable Diffusion backbone, across a diverse set of computer vision tasks ranging from classification to object detection to OOD generalization and more. Furthermore, BoB sheds light on promising directions for the research community to advance computer vision by illuminating strengths and weakness of existing approaches through a comprehensive analysis conducted on more than 1500 training runs. While vision transformers (ViTs) and self-supervised learning (SSL) are increasingly popular, we find that convolutional neural networks pretrained in a supervised fashion on large training sets still perform best on most tasks among the models we consider. Moreover, in apples-to-apples comparisons on the same architectures and similarly sized pretraining datasets, we find that SSL backbones are highly competitive, indicating that future works should perform SSL pretraining with advanced architectures and larger pretraining datasets. We release the raw results of our experiments along with code that allows researchers to put their own backbones through the gauntlet here: https://github.com/hsouri/Battle-of-the-Backbones

  • 13 authors
·
Oct 30, 2023 1

Curriculum-Driven 3D CT Report Generation via Language-Free Visual Grafting and Zone-Constrained Compression

Automated radiology report generation from 3D computed tomography (CT) volumes is challenging due to extreme sequence lengths, severe class imbalance, and the tendency of large language models (LLMs) to ignore visual tokens in favor of linguistic priors. We present Ker-VLJEPA-3B, a four-phase curriculum learning framework for free-text report generation from thoracic CT volumes. A phased training curriculum progressively adapts a Llama 3.2 3B decoder to ground its output in visual features from a frozen, self-supervised encoder. Our visual backbone (LeJEPA ViT-Large) is trained via self-supervised joint-embedding prediction on unlabeled CTs, without text supervision. Unlike contrastive models (CLIP, BiomedCLIP), this language-free backbone yields modality-pure representations. Vision-language alignment is deferred to the curriculum's bridge and generation phases. This modality-agnostic design can integrate any self-supervised encoder into an LLM without paired text during foundation training. Methodological innovations include: (1) zone-constrained cross-attention compressing slice embeddings into 32 spatially-grounded visual tokens; (2) PCA whitening of anisotropic LLM embeddings; (3) a positive-findings-only strategy eliminating posterior collapse; (4) warm bridge initialization transferring projection weights; and (5) selective cross-attention freezing with elastic weight consolidation to prevent catastrophic forgetting. Evaluated on the CT-RATE benchmark (2,984 validation volumes, 18 classes), Ker-VLJEPA-3B achieves a macro F1 of 0.429, surpassing the state-of-the-art (U-VLM, macro F1 = 0.414) by 3.6%, and reaching 0.448 (+8.2%) with threshold optimization. Ablation studies confirm 56.6% of generation quality derives from patient-specific visual content. Code and weights are available.

  • 4 authors
·
Mar 24