United States

The protein tertiary structure largely determines its interaction with other molecules. Despite its importance in various structure-related tasks, fully-supervised data are often time-consuming and costly to obtain. Existing pre-training models mostly focus on amino-acid sequences or multiple sequence alignments, while the structural information is not yet exploited. In this paper, we propose a self-supervised pre-training model for learning structure embeddings from protein tertiary structures. Native protein structures are perturbed with random noise, and the pre-training model aims at estimating gradients over perturbed 3D structures. Specifically, we adopt SE(3)-invariant features as model inputs and reconstruct gradients over 3D coordinates with SE(3)-equivariance preserved. Such paradigm avoids the usage of sophisticated SE(3)-equivariant models, and dramatically improves the computational efficiency of pre-training models. We demonstrate the effectiveness of our pre-training model on two downstream tasks, protein structure quality assessment (QA) and protein-protein interaction (PPI) site prediction. Hierarchical structure embeddings are extracted to enhance corresponding prediction models. Extensive experiments indicate that such structure embeddings consistently improve the prediction accuracy for both downstream tasks.

AAAI 2022

Self-Supervised Pre-Training for Protein Embeddings Using Tertiary Structures

We are pleased to announce the Thirty-Eighth AAAI Conference on Artificial Intelligence (AAAI-24), which will be held in Vancouver, British Columbia at the Vancouver Convention Centre – West Building from 20-27 February, 2024.

The purpose of the AAAI conference series is to promote research in Artificial Intelligence (AI) and foster scientific exchange between researchers, practitioners, scientists, students, and engineers across the entirety of AI and its affiliated disciplines. AAAI-24 will feature technical paper presentations, special tracks, invited speakers, workshops, tutorials, poster sessions, senior member presentations, competitions, and exhibit programs, and a range of other activities to be announced.

We expect for AAAI-24 to be an in-person conference – one author of all accepted papers will be expected to present work in person unless there are exceptional circumstances that prevent this.<br><br><br><br>

In order to access the AAAI-24 event page you need to register [here](https://aaai.org/aaai-conference/registration/)

AAAI 2024

The purpose of the AAAI conference series is to promote research in Artificial Intelligence (AI) and foster scientific exchange between researchers, practitioners, scientists, students, and engineers across the entirety of AI and its affiliated disciplines. 

technical paper

The purpose of the AAAI conference is to promote research in artificial intelligence (AI) and scientific exchange among AI researchers, practitioners, scientists, and engineers in affiliated disciplines. 

Cross-lingual pre-training has achieved great successes using monolingual and bilingual plain text corpora. However, most pre-trained models neglect multilingual knowledge, which is language agnostic but comprises abundant cross-lingual structure alignment. In this paper, we propose XLM-K, a cross-lingual language model incorporating multilingual knowledge in pre-training. XLM-K augments existing multilingual pre-training with two knowledge tasks, namely Masked Entity Prediction Task and Object Entailment Task. We evaluate XLM-K on MLQA, NER and XNLI. Experimental results clearly demonstrate significant improvements over existing multilingual language models. The results on MLQA and NER  exhibit the superiority of XLM-K in knowledge related tasks. The success in XNLI shows a better cross-lingual transferability obtained in XLM-K. What is more, we provide a detailed probing analysis to confirm the desired knowledge captured in our pre-training regimen. The code is available at https://github.com/microsoft/Unicoder/tree/master/pretraining/xlmk.

XLM-K: Improving Cross-Lingual Language Model Pre-Training with Multilingual Knowledge

Modern generative models achieve excellent quality in a variety of tasks including image or text generation and chemical molecule modeling. However, existing methods often lack the essential ability to generate examples with requested properties, such as the age of the person in the photo or the weight of the generated molecule. Incorporating such additional conditioning factors would require rebuilding the entire architecture and optimizing the parameters from scratch. Moreover, it is difficult to disentangle selected attributes so that to perform edits of only one attribute while leaving the others unchanged. To overcome these limitations we propose PluGeN (Plugin Generative Network), a simple yet effective generative technique that can be used as a plugin to pre-trained generative models. The idea behind our approach is to transform the entangled latent representation using a flow-based module into a multi-dimensional space where the values of each attribute are modeled as an independent one-dimensional distribution. In consequence, PluGeN can generate new samples with desired attributes as well as manipulate labeled attributes of existing examples. Due to the disentangling of the latent representation, we are even able to generate samples with rare or unseen combinations of attributes in the dataset, such as a young person with gray hair, men with make-up, or women with beards. We combined PluGeN with GAN and VAE models and applied it to conditional generation and manipulation of images and chemical molecule modeling. Experiments demonstrate that PluGeN preserves the quality of backbone models while adding the ability to control the values of labeled attributes. Implementation is available at https://github.com/gmum/plugen.

PluGeN: Multi-Label Conditional Generation From Pre-Trained Models

We consider the problem of reforming an envy-free matching when each agent is assigned a single item. Given an envy-free matching, we consider an operation to exchange the item of an agent with an unassigned item preferred by the agent that results in another envy-free matching. We repeat this operation as long as we can. We prove that the resulting envy-free matching is uniquely determined up to the choice of an initial envy-free matching, and can be found in polynomial time. We call the resulting matching a reformist envy-free matching, and then we study a shortest sequence to obtain the reformist envy-free matching from an initial envy-free matching. We prove that a shortest sequence is computationally hard to obtain even when each agent accepts at most four items and each item is accepted by at most three agents. On the other hand, we give polynomial-time algorithms when each agent accepts at most three items or each item is accepted by at most two agents. Inapproximability and fixed-parameter (in)tractability are also discussed.

Reforming an Envy-Free Matching

Deep learning has made remarkable achievements for single image haze removal. However, existing deep dehazing models only give deterministic results without discussing the uncertainty of them. 
 There exist two types of uncertainty in the dehazing models: aleatoric uncertainty that comes from noise inherent in the observations and epistemic uncertainty that accounts for uncertainty in the model.
 In this paper, we propose a novel uncertainty-driven dehazing network (UDN) that improves the dehazing results by exploiting the relationship between the uncertain and confident representations. 
 We first introduce an Uncertainty Estimation Block (UEB) to predict the aleatoric and epistemic uncertainty together. Then, we propose an Uncertainty-aware Feature Modulation (UFM) block to adaptively enhance the learned features. UFM predicts a convolution kernel and channel-wise modulation cofficients conitioned on the uncertainty weighted representation.
 Moreover, we develop an uncertainty-driven self-distillation loss to improve the uncertain representation by transferring the knowledge from the confident one.
 Extensive experimental results on synthetic datasets and real-world images show that UDN achieves significant quantitative and qualitative improvements, outperforming the state-of-the-arts.

Uncertainty-Driven Dehazing Network

RGBâ€“thermal scene parsing has recently attracted increasing research interest in the field of computer vision. However, most existing methods fail to perform good boundary extraction for prediction maps and cannot fully use high-level features. In addition, these methods simply fuse the features from RGB and thermal modalities but are unable to obtain comprehensive fused features. To address these problems, we propose an edge-aware guidance fusion network (EGFNet) for RGBâ€“thermal scene parsing. First, we introduce a prior edge map generated using the RGB and thermal images to capture detailed information in the prediction map and then embed the prior edge information in the feature maps. To effectively fuse the RGB and thermal information, we propose a multimodal fusion module that guarantees adequate cross-modal fusion. Considering the importance of high-level semantic information, we propose a global information module and a semantic information module to extract rich semantic information from the high-level features. For decoding, we use simple elementwise addition for cascaded feature fusion. Finally, to improve the parsing accuracy, we apply multitask deep supervision to the semantic and boundary maps. Extensive experiments were performed on benchmark datasets to demonstrate the effectiveness of the proposed EGFNet and its superior performance compared with state-of-the-art methods. The code and results can be found at https://github.com/ShaohuaDong2021/EGFNet.

Edge-Aware Guidance Fusion Network for RGB–Thermal Scene Parsing

Deep neural networks (DNNs) are vulnerable to adversarial examples that are carefully designed to cause the deep learning model to make mistakes. Adversarial examples of 2D images and 3D point clouds have been extensively studied, but studies on event-based data are limited. Event-based data can be an alternative to a 2D image under high-speed movements, such as autonomous driving. However, the given adversarial events make the current deep learning model vulnerable to safety issues. In this work, we generate adversarial examples and then train the robust models for event-based data, for the first time. Our algorithm shifts the time of the original events and generates additional adversarial events. Additional adversarial events are generated in two stages. First, null events are added to the event-based data to generate additional adversarial events. The perturbation size can be controlled with the number of null events. Second, the location and time of additional adversarial events are set to mislead DNNs in a gradient-based attack. Our algorithm achieves an attack success rate of 97.95% on the N-Caltech101 dataset. Furthermore, the adversarial training model improves robustness on the adversarial event data compared to the original model.

Adversarial Attack for Asynchronous Event-Based Data

Temporal grounding aims to localize a video moment which is semantically aligned with a given natural language query. Existing methods typically apply a detection or regression pipeline on the fused representation with the research focus on designing complicated prediction heads or fusion strategies. Instead, from a perspective on temporal grounding as a metric-learning problem, we present a Mutual Matching Network (MMN), to directly model the similarity between language queries and video moments in a joint embedding space. This new metric-learning framework enables fully exploiting negative samples from two new aspects: constructing negative cross-modal pairs in a mutual matching scheme and mining negative pairs across different videos. These new negative samples could enhance the joint representation learning of two modalities via cross-modal mutual matching to maximize their mutual information. Experiments show that our MMN achieves highly competitive performance compared with the state-of-the-art methods on four video grounding benchmarks. Based on MMN, we present a winner solution for the HC-STVG challenge of the 3rd PIC workshop. This suggests that metric learning is still a promising method for temporal grounding via capturing the essential cross-modal correlation in a joint embedding space. Code is available at https://github.com/MCG-NJU/MMN.

Negative Sample Matters: A Renaissance of Metric Learning for Temporal Grounding

Single image generation (SIG), described as generating diverse samples that have the same visual content as the given natural image, is first introduced by SinGAN, which builds a pyramid of GANs to progressively learn the internal patch distribution of the single image. It shows excellent performance in a wide range of image manipulation tasks. However, SinGAN has some limitations. Firstly, due to lack of semantic information, SinGAN cannot handle the object images well as it does on the scene and texture images. Secondly, the independent progressive training scheme is time-consuming and easy to cause artifacts accumulation. To tackle these problems, in this paper, we dig into the single image generation problem and improve SinGAN by fully-utilization of internal and external priors. The main contributions of this paper include: 1) We interpret single image generation from the perspective of the general generative task, that is, to learn a diverse distribution from the Dirac distribution composed of a single image. In order to solve this non-trivial problem, we construct a regularized latent variable model to formulate SIG. To the best of our knowledge, it is the first time to give a clear formulation and optimization goal of SIG, and all the existing methods for SIG can be regarded as special cases of this model. 2) We design a novel Prior-based end-to-end training GAN (PetsGAN), which is infused with internal prior and external prior to overcome the problems of SinGAN. For one thing, we employ the pre-trained GAN model to inject external prior for image generation, which can alleviate the problem of lack of semantic information and generate natural, reasonable and diverse samples, even for the object image. For another, we fully-utilize the internal prior by a differential Patch Matching module and an effective reconstruction network to generate consistent and realistic texture. 3) We construct abundant of qualitative and quantitative experiments on three datasets. The experimental results show our method surpasses other methods on both generated image quality, diversity, and training speed. Moreover, we apply our method to other image manipulation tasks (e.g., style transfer, harmonization) and the results further prove the effectiveness and efficiency of our method.

PetsGAN: Rethinking Priors for Single Image Generation

Deep neural networks are vulnerable to small input perturbations known as adversarial attacks. Inspired by the fact that these adversaries are constructed by iteratively minimizing the confidence of a network for the true class label, we propose the anti-adversary layer, aimed at countering this effect. In particular, our layer generates an input perturbation in the opposite direction of the adversarial one and feeds the classifier a perturbed version of the input. Our approach is training-free and theoretically supported. We verify the effectiveness of our approach by combining our layer with both nominally and robustly trained models and conduct large-scale experiments from black-box to adaptive attacks on CIFAR10, CIFAR100, and ImageNet. Our layer significantly enhances model robustness while coming at no cost on clean accuracy.

Combating Adversaries with Anti-Adversaries

With Artificial Intelligence on the rise, human interaction with autonomous agents becomes more frequent. Effective human-agent collaboration requires users to understand the agent's behavior, as failing to do so may cause reduced productivity, misuse or frustration. Agent strategy summarization methods are used to describe the strategy of an agent to users through demonstrations. A summary's objective is to maximize the user's understanding of the agent's aptitude by showcasing its behaviour in a selected set of world states. While shown to be useful, we show that current methods are limited when tasked with comparing between agents, as each summary is independently generated for a specific agent. In this paper, we propose a novel method for generating dependent and contrastive summaries that emphasize the differences between agent policies by identifying states in which the agents disagree on the best course of action. We conducted user studies to assess the usefulness of disagreement-based summaries for identifying superior agents and conveying agent differences. Results show disagreement-based summaries lead to improved user performance compared to summaries generated using HIGHLIGHTS, a strategy summarization algorithm which generates summaries for each agent independently.

I Don’t Think So”: Summarizing Policy Disagreements for Agent Comparison Yotam Amitai, Ofra Amir 00:15:49 https://slideslive.com/38976257 38976257 <iframe src=https://slideslive.com/embed/presentation/38976257" width="800" height="415" allow="autoplay; fullscreen" sandbox="allow-forms allow-pointer-lock allow-popups allow-same-origin allow-scripts allow-top-navigation" frameborder="0" scrolling="no"></iframe>

Downloads

Next from AAAI 2022

XLM-K: Improving Cross-Lingual Language Model Pre-Training with Multilingual Knowledge

Similar lecture

Protein 3D Graph Structure Learning for Robust Structure-Based Protein Property Prediction

.css-70qvj9{display:-webkit-box;display:-webkit-flex;display:-ms-flexbox;display:flex;-webkit-align-items:center;-webkit-box-align:center;-ms-flex-align:center;align-items:center;}Downloads

Next from AAAI 2022

XLM-K: Improving Cross-Lingual Language Model Pre-Training with Multilingual Knowledge

Similar lecture

Protein 3D Graph Structure Learning for Robust Structure-Based Protein Property Prediction

Downloads