The task of Camouflaged Object Detection (COD) aims to accurately segment camouflaged objects that integrated into the environment, which is more challenging than ordinary detection as the texture between the target and background is visually indistinguishable. In this paper, we proposed a novel Feature Grafting and Distractor Aware network (FDNet) to handle the COD task. Specifically, we use CNN and Transformer to encode multi-scale images in parallel. In order to better explore the advantages of the two encoders, we design a cross-attention-based Feature Grafting Module to graft features extracted from Transformer branch into CNN branch, after which the features are aggregated in the Feature Fusion Module. A Distractor Aware Module is designed to explicitly model the two possible distractors in the COD task to refine the coarse camouflage map. We also proposed the largest artificial camouflaged object dataset which contains 2000 images with annotations, named ACOD2K. We conducted extensive experiments on four widely used benchmark datasets and the ACOD2K dataset. The results show that our method significantly outperforms other state-of-the-art methods. The code and the ACOD2K will be available at https://github.com/syxvision/FDNet.
Generative models for structure-based drug design (SBDD) have shown promising results in recent years. Existing works mainly focus on how to generate molecules with higher binding affinity, ignoring the feasibility prerequisites for generated 3D poses and resulting in false positives. We conduct thorough studies on key factors of ill-conformational problems when applying autoregressive methods and diffusion to SBDD, including mode collapse and hybrid continuous-discrete space. In this paper, we introduce MolCRAFT, the first SBDD model that operates in the continuous parameter space, together with a novel noise reduced sampling strategy. Empirical results show that our model consistently achieves superior performance in binding affinity with more stable 3D structure, demonstrating our ability to accurately model interatomic interactions. To our best knowledge, MolCRAFT is the first to achieve reference-level Vina Scores (-6.59 kcal/mol) with comparable molecular size, outperforming other strong baselines by a wide margin (-0.84 kcal/mol). Code is available at https://github.com/AlgoMole/MolCRAFT.
Generative modeling of crystal data distribution is an important yet challenging task due to the unique periodic physical symmetry of crystals. Diffusion-based methods have shown early promise in modeling crystal distribution. More recently, Bayesian Flow Networks were introduced to aggregate noisy latent variables, resulting in a variance-reduced parameter space that has been shown to be advantageous for modeling Euclidean data distributions with structural constraints (Song et al., 2023). Inspired by this, we seek to unlock its potential for modeling variables located in non-Euclidean manifolds e.g. those within crystal structures, by overcoming challenging theoretical issues. We introduce CrysBFN, a novel crystal generation method by proposing a periodic Bayesian flow, which essentially differs from the original Gaussian-based BFN by exhibiting non-monotonic entropy dynamics. To successfully realize the concept of periodic Bayesian flow, CrysBFN integrates a new entropy conditioning mechanism and empirically demonstrates its significance compared to time-conditioning. Extensive experiments over both crystal ab initio generation and crystal structure prediction tasks demonstrate the superiority of CrysBFN, which consistently achieves new state-of-the-art on all benchmarks. Surprisingly, we found that CrysBFN enjoys a significant improvement in sampling efficiency, e.g., ~100x speedup 10 v.s. 2000 steps network forwards) compared with previous diffusion-based methods on MP-20 dataset. Code is available at https://github.com/wu-han-lin/CrysBFN.
Structure-Based molecule optimization (SBMO) aims to optimize molecules with both continuous coordinates and discrete types against protein targets. A promising direction is to exert gradient guidance on generative models given its remarkable success in images, but it is challenging to guide discrete data and risks inconsistencies between modalities. To this end, we leverage a continuous and differentiable space derived through Bayesian inference, presenting Molecule Joint Optimization (MolJO), the gradient-based SBMO framework that facilitates joint guidance signals across different modalities while preserving SE(3)-equivariance. We introduce a novel backward correction strategy that optimizes within a sliding window of the past histories, allowing for a seamless trade-off between explore-and-exploit during optimization. MolJO achieves state-of-the-art performance on CrossDocked2020 benchmark (Success Rate 51.3%, Vina Dock -9.05 and SA 0.78), more than 4x improvement in Success Rate compared to the gradient-based counterpart, and 2x "Me-Better" Ratio as much as 3D baselines. Furthermore, we extend MolJO to a wide range of optimization settings, including multi-objective optimization and challenging tasks in drug design such as R-group optimization and scaffold hopping, further underscoring its versatility. Code is available at https://github.com/AlgoMole/MolCRAFT.
Camouflaged object detection (COD) presents a persistent challenge in accurately identifying objects that seamlessly blend into their surroundings. However, most existing COD models overlook the fact that visual systems operate within a genuine 3D environment. The scene depth inherent in a single 2D image provides rich spatial clues that can assist in the detection of camouflaged objects. Therefore, we propose a novel depth-perception attention fusion network that leverages the depth map as an auxiliary input to enhance the network's ability to perceive 3D information, which is typically challenging for the human eye to discern from 2D images. The network uses a trident-branch encoder to extract chromatic and depth information and their communications. Recognizing that certain regions of a depth map may not effectively highlight the camouflaged object, we introduce a depth-weighted cross-attention fusion module to dynamically adjust the fusion weights on depth and RGB feature maps. To keep the model simple without compromising effectiveness, we design a straightforward feature aggregation decoder that adaptively fuses the enhanced aggregated features. Experiments demonstrate the significant superiority of our proposed method over other states of the arts, which further validates the contribution of depth information in camouflaged object detection. The code will be available at https://github.com/xinran-liu00/DAF-Net.
It has been a common approach to pre-train a language model on a large corpus and fine-tune it on task-specific data. In practice, we observe that fine-tuning a pre-trained model on a small dataset may lead to over- and/or under-estimation problem. In this paper, we propose MC-Tailor, a novel method to alleviate the above issue in text generation tasks by truncating and transferring the probability mass from over-estimated regions to under-estimated ones. Experiments on a variety of text generation datasets show that MC-Tailor consistently and significantly outperforms the fine-tuning approach. Our code is available at this url.
Advanced generative model (e.g., diffusion model) derived from simplified continuity assumptions of data distribution, though showing promising progress, has been difficult to apply directly to geometry generation applications due to the multi-modality and noise-sensitive nature of molecule geometry. This work introduces Geometric Bayesian Flow Networks (GeoBFN), which naturally fits molecule geometry by modeling diverse modalities in the differentiable parameter space of distributions. GeoBFN maintains the SE-(3) invariant density modeling property by incorporating equivariant inter-dependency modeling on parameters of distributions and unifying the probabilistic modeling of different modalities. Through optimized training and sampling techniques, we demonstrate that GeoBFN achieves state-of-the-art performance on multiple 3D molecule generation benchmarks in terms of generation quality (90.87% molecule stability in QM9 and 85.6% atom stability in GEOM-DRUG. GeoBFN can also conduct sampling with any number of steps to reach an optimal trade-off between efficiency and quality (e.g., 20-times speedup without sacrificing performance).
Deep neural networks often have a huge number of parameters, which posts challenges in deployment in application scenarios with limited memory and computation capacity. Knowledge distillation is one approach to derive compact models from bigger ones. However, it has been observed that a converged heavy teacher model is strongly constrained for learning a compact student network and could make the optimization subject to poor local optima. In this paper, we propose ProKT, a new model-agnostic method by projecting the supervision signals of a teacher model into the student's parameter space. Such projection is implemented by decomposing the training objective into local intermediate targets with an approximate mirror descent technique. The proposed method could be less sensitive with the quirks during optimization which could result in a better local optimum. Experiments on both image and text datasets show that our proposed ProKT consistently achieves superior performance compared to other existing knowledge distillation methods.
Auto-regressive sequence generative models trained by Maximum Likelihood Estimation suffer the exposure bias problem in practical finite sample scenarios. The crux is that the number of training samples for Maximum Likelihood Estimation is usually limited and the input data distributions are different at training and inference stages. Many method shave been proposed to solve the above problem (Yu et al., 2017; Lu et al., 2018), which relies on sampling from the non-stationary model distribution and suffers from high variance or biased estimations. In this paper, we proposeψ-MLE, a new training scheme for auto-regressive sequence generative models, which is effective and stable when operating at large sample space encountered in text generation. We derive our algorithm from a new perspective of self-augmentation and introduce bias correction with density ratio estimation. Extensive experimental results on synthetic data and real-world text generation tasks demonstrate that our method stably outperforms Maximum Likelihood Estimation and other state-of-the-art sequence generative models in terms of both quality and diversity.
Generative Adversarial Networks (GANs) have shown great promise in modeling high dimensional data. The learning objective of GANs usually minimizes some measure discrepancy, \textit{e.g.}, $f$-divergence~($f$-GANs) or Integral Probability Metric~(Wasserstein GANs). With $f$-divergence as the objective function, the discriminator essentially estimates the density ratio, and the estimated ratio proves useful in further improving the sample quality of the generator. However, how to leverage the information contained in the discriminator of Wasserstein GANs (WGAN) is less explored. In this paper, we introduce the Discriminator Contrastive Divergence, which is well motivated by the property of WGAN's discriminator and the relationship between WGAN and energy-based model. Compared to standard GANs, where the generator is directly utilized to obtain new samples, our method proposes a semi-amortized generation procedure where the samples are produced with the generator's output as an initial state. Then several steps of Langevin dynamics are conducted using the gradient of the discriminator. We demonstrate the benefits of significant improved generation on both synthetic data and several real-world image generation benchmarks.
Although Shannon theory states that it is asymptotically optimal to separate the source and channel coding as two independent processes, in many practical communication scenarios this decomposition is limited by the finite bit-length and computational power for decoding. Recently, neural joint source-channel coding (NECST) is proposed to sidestep this problem. While it leverages the advancements of amortized inference and deep learning to improve the encoding and decoding process, it still cannot always achieve compelling results in terms of compression and error correction performance due to the limited robustness of its learned coding networks. In this paper, motivated by the inherent connections between neural joint source-channel coding and discrete representation learning, we propose a novel regularization method called Infomax Adversarial-Bit-Flip (IABF) to improve the stability and robustness of the neural joint source-channel coding scheme. More specifically, on the encoder side, we propose to explicitly maximize the mutual information between the codeword and data; while on the decoder side, the amortized reconstruction is regularized within an adversarial framework. Extensive experiments conducted on various real-world datasets evidence that our IABF can achieve state-of-the-art performances on both compression and error correction benchmarks and outperform the baselines by a significant margin.
Domain adaptation aims to leverage the supervision signal of source domain to obtain an accurate model for target domain, where the labels are not available. To leverage and adapt the label information from source domain, most existing methods employ a feature extracting function and match the marginal distributions of source and target domains in a shared feature space. In this paper, from the perspective of information theory, we show that representation matching is actually an insufficient constraint on the feature space for obtaining a model with good generalization performance in target domain. We then propose variational bottleneck domain adaptation (VBDA), a new domain adaptation method which improves feature transferability by explicitly enforcing the feature extractor to ignore the task-irrelevant factors and focus on the information that is essential to the task of interest for both source and target domains. Extensive experimental results demonstrate that VBDA significantly outperforms state-of-the-art methods across three domain adaptation benchmark datasets.
CycleGAN is capable of learning a one-to-one mapping between two data distributions without paired examples, achieving the task of unsupervised data translation. However, there is no theoretical guarantee on the property of the learned one-to-one mapping in CycleGAN. In this paper, we experimentally find that, under some circumstances, the one-to-one mapping learned by CycleGAN is just a random one within the large feasible solution space. Based on this observation, we explore to add extra constraints such that the one-to-one mapping is controllable and satisfies more properties related to specific tasks. We propose to solve an optimal transport mapping restrained by a task-specific cost function that reflects the desired properties, and use the barycenters of optimal transport mapping to serve as references for CycleGAN. Our experiments indicate that the proposed algorithm is capable of learning a one-to-one mapping with the desired properties.
Class labels have been empirically shown useful in improving the sample quality of generative adversarial nets (GANs). In this paper, we mathematically study the properties of the current variants of GANs that make use of class label information. With class aware gradient and cross-entropy decomposition, we reveal how class labels and associated losses influence GAN's training. Based on that, we propose Activation Maximization Generative Adversarial Networks (AM-GAN) as an advanced solution. Comprehensive experiments have been conducted to validate our analysis and evaluate the effectiveness of our solution, where AM-GAN outperforms other strong baselines and achieves state-of-the-art Inception Score (8.91) on CIFAR-10. In addition, we demonstrate that, with the Inception ImageNet classifier, Inception Score mainly tracks the diversity of the generator, and there is, however, no reliable evidence that it can reflect the true sample quality. We thus propose a new metric, called AM Score, to provide a more accurate estimation of the sample quality. Our proposed model also outperforms the baseline methods in the new metric.