PolyGET: Accelerating Polymer Simulations by Accurate and Generalizable Forcefield with Equivariant Transformer

Polymer simulation with both accuracy and efficiency is a challenging task. Machine learning (ML) forcefields have been developed to achieve both the accuracy of ab initio methods and the efficiency of empirical force fields. However, existing ML force fields are usually limited to single-molecule settings, and their simulations are not robust enough. In this paper, we present PolyGET, a new framework for Polymer Forcefields with Generalizable Equivariant Transformers. PolyGET is designed to capture complex quantum interactions between atoms and generalize across various polymer families, using a deep learning model called Equivariant Transformers. We propose a new training paradigm that focuses exclusively on optimizing forces, which is different from existing methods that jointly optimize forces and energy. This simple force-centric objective function avoids competing objectives between energy and forces, thereby allowing for learning a unified forcefield ML model over different polymer families. We evaluated PolyGET on a large-scale dataset of 24 distinct polymer types and demonstrated state-of-the-art performance in force accuracy and robust MD simulations. Furthermore, PolyGET can simulate large polymers with high fidelity to the reference ab initio DFT method while being able to generalize to unseen polymers.

May the Force be with You: Unified Force-Centric Pre-Training for 3D Molecular Conformations

Recent works have shown the promise of learning pre-trained models for 3D molecular representation. However, existing pre-training models focus predominantly on equilibrium data and largely overlook off-equilibrium conformations. It is challenging to extend these methods to off-equilibrium data because their training objective relies on assumptions of conformations being the local energy minima. We address this gap by proposing a force-centric pretraining model for 3D molecular conformations covering both equilibrium and off-equilibrium data. For off-equilibrium data, our model learns directly from their atomic forces. For equilibrium data, we introduce zero-force regularization and forced-based denoising techniques to approximate near-equilibrium forces. We obtain a unified pre-trained model for 3D molecular representation with over 15 million diverse conformations. Experiments show that, with our pre-training objective, we increase forces accuracy by around 3 times compared to the un-pre-trained Equivariant Transformer model. By incorporating regularizations on equilibrium data, we solved the problem of unstable MD simulations in vanilla Equivariant Transformers, achieving state-of-the-art simulation performance with 2.45 times faster inference time than NequIP. As a powerful molecular encoder, our pre-trained model achieves on-par performance with state-of-the-art property prediction tasks.

DRAC: Diabetic Retinopathy Analysis Challenge with Ultra-Wide Optical Coherence Tomography Angiography Images

Computer-assisted automatic analysis of diabetic retinopathy (DR) is of great importance in reducing the risks of vision loss and even blindness. Ultra-wide optical coherence tomography angiography (UW-OCTA) is a non-invasive and safe imaging modality in DR diagnosis system, but there is a lack of publicly available benchmarks for model development and evaluation. To promote further research and scientific benchmarking for diabetic retinopathy analysis using UW-OCTA images, we organized a challenge named "DRAC - Diabetic Retinopathy Analysis Challenge" in conjunction with the 25th International Conference on Medical Image Computing and Computer Assisted Intervention (MICCAI 2022). The challenge consists of three tasks: segmentation of DR lesions, image quality assessment and DR grading. The scientific community responded positively to the challenge, with 11, 12, and 13 teams from geographically diverse institutes submitting different solutions in these three tasks, respectively. This paper presents a summary and analysis of the top-performing solutions and results for each task of the challenge. The obtained results from top algorithms indicate the importance of data augmentation, model architecture and ensemble of networks in improving the performance of deep learning models. These findings have the potential to enable new developments in diabetic retinopathy analysis. The challenge remains open for post-challenge registrations and submissions for benchmarking future methodology developments.

Tag2Text: Guiding Vision-Language Model via Image Tagging

This paper presents Tag2Text, a vision language pre-training (VLP) framework, which introduces image tagging into vision-language models to guide the learning of visual-linguistic features. In contrast to prior works which utilize object tags either manually labeled or automatically detected with a limited detector, our approach utilizes tags parsed from its paired text to learn an image tagger and meanwhile provides guidance to vision-language models. Given that, Tag2Text can utilize large-scale annotation-free image tags in accordance with image-text pairs, and provides more diverse tag categories beyond objects. As a result, Tag2Text achieves a superior image tag recognition ability by exploiting fine-grained text information. Moreover, by leveraging tagging guidance, Tag2Text effectively enhances the performance of vision-language models on both generation-based and alignment-based tasks. Across a wide range of downstream benchmarks, Tag2Text achieves state-of-the-art or competitive results with similar model sizes and data scales, demonstrating the efficacy of the proposed tagging guidance.

Learning Open-vocabulary Semantic Segmentation Models From Natural Language Supervision

In this paper, we consider the problem of open-vocabulary semantic segmentation (OVS), which aims to segment objects of arbitrary classes instead of pre-defined, closed-set categories. The main contributions are as follows: First, we propose a transformer-based model for OVS, termed as OVSegmentor, which only exploits web-crawled image-text pairs for pre-training without using any mask annotations. OVSegmentor assembles the image pixels into a set of learnable group tokens via a slot-attention based binding module, and aligns the group tokens to the corresponding caption embedding. Second, we propose two proxy tasks for training, namely masked entity completion and cross-image mask consistency. The former aims to infer all masked entities in the caption given the group tokens, that enables the model to learn fine-grained alignment between visual groups and text entities. The latter enforces consistent mask predictions between images that contain shared entities, which encourages the model to learn visual invariance. Third, we construct CC4M dataset for pre-training by filtering CC12M with frequently appeared entities, which significantly improves training efficiency. Fourth, we perform zero-shot transfer on three benchmark datasets, PASCAL VOC 2012, PASCAL Context, and COCO Object. Our model achieves superior segmentation results over the state-of-the-art method by using only 3\% data (4M vs 134M) for pre-training. Code and pre-trained models will be released for future research.

Cross-Field Transformer for Diabetic Retinopathy Grading on Two-field Fundus Images

Automatic diabetic retinopathy (DR) grading based on fundus photography has been widely explored to benefit the routine screening and early treatment. Existing researches generally focus on single-field fundus images, which have limited field of view for precise eye examinations. In clinical applications, ophthalmologists adopt two-field fundus photography as the dominating tool, where the information from each field (i.e.,macula-centric and optic disc-centric) is highly correlated and complementary, and benefits comprehensive decisions. However, automatic DR grading based on two-field fundus photography remains a challenging task due to the lack of publicly available datasets and effective fusion strategies. In this work, we first construct a new benchmark dataset (DRTiD) for DR grading, consisting of 3,100 two-field fundus images. To the best of our knowledge, it is the largest public DR dataset with diverse and high-quality two-field images. Then, we propose a novel DR grading approach, namely Cross-Field Transformer (CrossFiT), to capture the correspondence between two fields as well as the long-range spatial correlations within each field. Considering the inherent two-field geometric constraints, we particularly define aligned position embeddings to preserve relative consistent position in fundus. Besides, we perform masked cross-field attention during interaction to flter the noisy relations between fields. Extensive experiments on our DRTiD dataset and a public DeepDRiD dataset demonstrate the effectiveness of our CrossFiT network. The new dataset and the source code of CrossFiT will be publicly available at https://github.com/FDU-VTS/DRTiD.

Boosting COVID-19 Severity Detection with Infection-aware Contrastive Mixup Classification

This paper presents our solution for the 2nd COVID-19 Severity Detection Competition. This task aims to distinguish the Mild, Moderate, Severe, and Critical grades in COVID-19 chest CT images. In our approach, we devise a novel infection-aware 3D Contrastive Mixup Classification network for severity grading. Specifcally, we train two segmentation networks to first extract the lung region and then the inner lesion region. The lesion segmentation mask serves as complementary information for the original CT slices. To relieve the issue of imbalanced data distribution, we further improve the advanced Contrastive Mixup Classification network by weighted cross-entropy loss. On the COVID-19 severity detection leaderboard, our approach won the first place with a Macro F1 Score of 51.76%. It significantly outperforms the baseline method by over 11.46%.

CMC v2: Towards More Accurate COVID-19 Detection with Discriminative Video Priors

This paper presents our solution for the 2nd COVID-19 Competition, occurring in the framework of the AIMIA Workshop at the European Conference on Computer Vision (ECCV 2022). In our approach, we employ the winning solution last year which uses a strong 3D Contrastive Mixup Classifcation network (CMC v1) as the baseline method, composed of contrastive representation learning and mixup classification. In this paper, we propose CMC v2 by introducing natural video priors to COVID-19 diagnosis. Specifcally, we adapt a pre-trained (on video dataset) video transformer backbone to COVID-19 detection. Moreover, advanced training strategies, including hybrid mixup and cutmix, slicelevel augmentation, and small resolution training are also utilized to boost the robustness and the generalization ability of the model. Among 14 participating teams, CMC v2 ranked 1st in the 2nd COVID-19 Competition with an average Macro F1 Score of 89.11%.

End-to-End Stochastic Optimization with Energy-Based Model

Decision-focused learning (DFL) was recently proposed for stochastic optimization problems that involve unknown parameters. By integrating predictive modeling with an implicitly differentiable optimization layer, DFL has shown superior performance to the standard two-stage predict-then-optimize pipeline. However, most existing DFL methods are only applicable to convex problems or a subset of nonconvex problems that can be easily relaxed to convex ones. Further, they can be inefficient in training due to the requirement of solving and differentiating through the optimization problem in every training iteration. We propose SO-EBM, a general and efficient DFL method for stochastic optimization using energy-based models. Instead of relying on KKT conditions to induce an implicit optimization layer, SO-EBM explicitly parameterizes the original optimization problem using a differentiable optimization layer based on energy functions. To better approximate the optimization landscape, we propose a coupled training objective that uses a maximum likelihood loss to capture the optimum location and a distribution-based regularizer to capture the overall energy landscape. Finally, we propose an efficient training procedure for SO-EBM with a self-normalized importance sampler based on a Gaussian mixture proposal. We evaluate SO-EBM in three applications: power scheduling, COVID-19 resource allocation, and non-convex adversarial security game, demonstrating the effectiveness and efficiency of SO-EBM.

Deep-OCTA: Ensemble Deep Learning Approaches for Diabetic Retinopathy Analysis on OCTA Images

The ultra-wide optical coherence tomography angiography (OCTA) has become an important imaging modality in diabetic retinopathy (DR) diagnosis. However, there are few researches focusing on automatic DR analysis using ultra-wide OCTA. In this paper, we present novel and practical deep-learning solutions based on ultra-wide OCTA for the Diabetic Retinopathy Analysis Challenge (DRAC). In the segmentation of DR lesions task, we utilize UNet and UNet++ to segment three lesions with strong data augmentation and model ensemble. In the image quality assessment task, we create an ensemble of InceptionV3, SE-ResNeXt, and Vision Transformer models. Pre-training on the large dataset as well as the hybrid MixUp and CutMix strategy are both adopted to boost the generalization ability of our model. In the DR grading task, we build a Vision Transformer (ViT) and fnd that the ViT model pre-trained on color fundus images serves as a useful substrate for OCTA images. Our proposed methods ranked 4th, 3rd, and 5th on the three leaderboards of DRAC, respectively. The source code will be made available at https://github.com/FDU-VTS/DRAC.