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Modeling the interaction between proteins and ligands and accurately predicting their binding structures is a critical yet challenging task in drug discovery. Recent advancements in deep learning have shown promise in addressing this challenge, with sampling-based and regression-based methods emerging as two prominent approaches. However, these methods have notable limitations. Sampling-based methods often suffer from low efficiency due to the need for generating multiple candidate structures for selection. On the other hand, regression-based methods offer fast predictions but may experience decreased accuracy. Additionally, the variation in protein sizes often requires external modules for selecting suitable binding pockets, further impacting efficiency. In this work, we propose $\mathbf{FABind}$, an end-to-end model that combines pocket prediction and docking to achieve accurate and fast protein-ligand binding. $\mathbf{FABind}$ incorporates a unique ligand-informed pocket prediction module, which is also leveraged for docking pose estimation. The model further enhances the docking process by incrementally integrating the predicted pocket to optimize protein-ligand binding, reducing discrepancies between training and inference. Through extensive experiments on benchmark datasets, our proposed $\mathbf{FABind}$ demonstrates strong advantages in terms of effectiveness and efficiency compared to existing methods. Our code is available at $\href{//github.com/QizhiPei/FABind}{Github}$.

Class incremental semantic segmentation aims to strike a balance between the model's stability and plasticity by maintaining old knowledge while adapting to new concepts. However, most state-of-the-art methods use the freeze strategy for stability, which compromises the model's plasticity.In contrast, releasing parameter training for plasticity could lead to the best performance for all categories, but this requires discriminative feature representation.Therefore, we prioritize the model's plasticity and propose the Contrast inter- and intra-class representations for Incremental Segmentation (CoinSeg), which pursues discriminative representations for flexible parameter tuning. Inspired by the Gaussian mixture model that samples from a mixture of Gaussian distributions, CoinSeg emphasizes intra-class diversity with multiple contrastive representation centroids. Specifically, we use mask proposals to identify regions with strong objectness that are likely to be diverse instances/centroids of a category. These mask proposals are then used for contrastive representations to reinforce intra-class diversity. Meanwhile, to avoid bias from intra-class diversity, we also apply category-level pseudo-labels to enhance category-level consistency and inter-category diversity. Additionally, CoinSeg ensures the model's stability and alleviates forgetting through a specific flexible tuning strategy. We validate CoinSeg on Pascal VOC 2012 and ADE20K datasets with multiple incremental scenarios and achieve superior results compared to previous state-of-the-art methods, especially in more challenging and realistic long-term scenarios. Code is available at //github.com/zkzhang98/CoinSeg.

Unsupervised anomalous sound detection (ASD) aims to identify anomalous sounds by learning the features of normal operational sounds and sensing their deviations. Recent approaches have focused on the self-supervised task utilizing the classification of normal data, and advanced models have shown that securing representation space for anomalous data is important through representation learning yielding compact intra-class and well-separated intra-class distributions. However, we show that conventional approaches often fail to ensure sufficient intra-class compactness and exhibit angular disparity between samples and their corresponding centers. In this paper, we propose a training technique aimed at ensuring intra-class compactness and increasing the angle gap between normal and abnormal samples. Furthermore, we present an architecture that extracts features for important temporal regions, enabling the model to learn which time frames should be emphasized or suppressed. Experimental results demonstrate that the proposed method achieves the best performance giving 0.90%, 0.83%, and 2.16% improvement in terms of AUC, pAUC, and mAUC, respectively, compared to the state-of-the-art method on DCASE 2020 Challenge Task2 dataset.

Energy consumption of memory accesses dominates the compute energy in energy-constrained robots which require a compact 3D map of the environment to achieve autonomy. Recent mapping frameworks only focused on reducing the map size while incurring significant memory usage during map construction due to multi-pass processing of each depth image. In this work, we present a memory-efficient continuous occupancy map, named GMMap, that accurately models the 3D environment using a Gaussian Mixture Model (GMM). Memory-efficient GMMap construction is enabled by the single-pass compression of depth images into local GMMs which are directly fused together into a globally-consistent map. By extending Gaussian Mixture Regression to model unexplored regions, occupancy probability is directly computed from Gaussians. Using a low-power ARM Cortex A57 CPU, GMMap can be constructed in real-time at up to 60 images per second. Compared with prior works, GMMap maintains high accuracy while reducing the map size by at least 56%, memory overhead by at least 88%, DRAM access by at least 78%, and energy consumption by at least 69%. Thus, GMMap enables real-time 3D mapping on energy-constrained robots.

This paper pursues the insight that language models naturally enable an intelligent variation operator similar in spirit to evolutionary crossover. In particular, language models of sufficient scale demonstrate in-context learning, i.e. they can learn from associations between a small number of input patterns to generate outputs incorporating such associations (also called few-shot prompting). This ability can be leveraged to form a simple but powerful variation operator, i.e. to prompt a language model with a few text-based genotypes (such as code, plain-text sentences, or equations), and to parse its corresponding output as those genotypes' offspring. The promise of such language model crossover (which is simple to implement and can leverage many different open-source language models) is that it enables a simple mechanism to evolve semantically-rich text representations (with few domain-specific tweaks), and naturally benefits from current progress in language models. Experiments in this paper highlight the versatility of language-model crossover, through evolving binary bit-strings, sentences, equations, text-to-image prompts, and Python code. The conclusion is that language model crossover is a promising method for evolving genomes representable as text.

Existing regression models tend to fall short in both accuracy and uncertainty estimation when the label distribution is imbalanced. In this paper, we propose a probabilistic deep learning model, dubbed variational imbalanced regression (VIR), which not only performs well in imbalanced regression but naturally produces reasonable uncertainty estimation as a byproduct. Different from typical variational autoencoders assuming I.I.D. representations (a data point's representation is not directly affected by other data points), our VIR borrows data with similar regression labels to compute the latent representation's variational distribution; furthermore, different from deterministic regression models producing point estimates, VIR predicts the entire normal-inverse-gamma distributions and modulates the associated conjugate distributions to impose probabilistic reweighting on the imbalanced data, thereby providing better uncertainty estimation. Experiments in several real-world datasets show that our VIR can outperform state-of-the-art imbalanced regression models in terms of both accuracy and uncertainty estimation. Code will soon be available at \url{//github.com/Wang-ML-Lab/variational-imbalanced-regression}.

A typical neural speech enhancement (SE) approach mainly handles speech and noise mixtures, which is not optimal for singing voice enhancement scenarios. Music source separation (MSS) models treat vocals and various accompaniment components equally, which may reduce performance compared to the model that only considers vocal enhancement. In this paper, we propose a novel multi-band temporal-frequency neural network (MBTFNet) for singing voice enhancement, which particularly removes background music, noise and even backing vocals from singing recordings. MBTFNet combines inter and intra-band modeling for better processing of full-band signals. Dual-path modeling are introduced to expand the receptive field of the model. We propose an implicit personalized enhancement (IPE) stage based on signal-to-noise ratio (SNR) estimation, which further improves the performance of MBTFNet. Experiments show that our proposed model significantly outperforms several state-of-the-art SE and MSS models.

Interpretability methods are developed to understand the working mechanisms of black-box models, which is crucial to their responsible deployment. Fulfilling this goal requires both that the explanations generated by these methods are correct and that people can easily and reliably understand them. While the former has been addressed in prior work, the latter is often overlooked, resulting in informal model understanding derived from a handful of local explanations. In this paper, we introduce explanation summary (ExSum), a mathematical framework for quantifying model understanding, and propose metrics for its quality assessment. On two domains, ExSum highlights various limitations in the current practice, helps develop accurate model understanding, and reveals easily overlooked properties of the model. We also connect understandability to other properties of explanations such as human alignment, robustness, and counterfactual minimality and plausibility.

Generative commonsense reasoning which aims to empower machines to generate sentences with the capacity of reasoning over a set of concepts is a critical bottleneck for text generation. Even the state-of-the-art pre-trained language generation models struggle at this task and often produce implausible and anomalous sentences. One reason is that they rarely consider incorporating the knowledge graph which can provide rich relational information among the commonsense concepts. To promote the ability of commonsense reasoning for text generation, we propose a novel knowledge graph augmented pre-trained language generation model KG-BART, which encompasses the complex relations of concepts through the knowledge graph and produces more logical and natural sentences as output. Moreover, KG-BART can leverage the graph attention to aggregate the rich concept semantics that enhances the model generalization on unseen concept sets. Experiments on benchmark CommonGen dataset verify the effectiveness of our proposed approach by comparing with several strong pre-trained language generation models, particularly KG-BART outperforms BART by 5.80, 4.60, in terms of BLEU-3, 4. Moreover, we also show that the generated context by our model can work as background scenarios to benefit downstream commonsense QA tasks.

The design of deep graph models still remains to be investigated and the crucial part is how to explore and exploit the knowledge from different hops of neighbors in an efficient way. In this paper, we propose a novel RNN-like deep graph neural network architecture by incorporating AdaBoost into the computation of network; and the proposed graph convolutional network called AdaGCN~(AdaBoosting Graph Convolutional Network) has the ability to efficiently extract knowledge from high-order neighbors and integrate knowledge from different hops of neighbors into the network in an AdaBoost way. We also present the architectural difference between AdaGCN and existing graph convolutional methods to show the benefits of our proposal. Finally, extensive experiments demonstrate the state-of-the-art prediction performance and the computational advantage of our approach AdaGCN.