Canada

Protein structure-based property prediction has emerged as a promising approach for various biological tasks, such as protein function prediction and sub-cellular location estimation. The existing methods highly rely on experimental protein structure data and fail in scenarios where these data are unavailable. Predicted protein structures from AI tools (e.g., AlphaFold2) were utilized as alternatives. However, we observed that current practices, which simply employ accurately predicted structures during inference, suffer from notable degradation in prediction accuracy. While similar phenomena have been extensively studied in general fields (e.g., Computer Vision) as model robustness, their impact on protein property prediction remains unexplored. In this paper, we first investigate the reason behind the performance decrease when utilizing predicted structures, attributing it to the structure embedding bias from the perspective of structure representation learning. To study this problem, we identify a Protein 3D Graph Structure Learning Problem for Robust Protein Property Prediction (PGSL-RP3), collect benchmark datasets, and present a protein Structure embedding Alignment Optimization framework (SAO) to mitigate the problem of structure embedding bias between the predicted and experimental protein structures. Extensive experiments have shown that our framework is model-agnostic and effective in improving the property prediction of both predicted structures and experimental structures.

AAAI 2024

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

robust deep learning

ai4science

graph structure learning

technical paper

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/)

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. 

This study introduces a new method for detecting and localizing image forgery by focusing on manipulation traces within the noise domain. We posit that nearly invisible noise in RGB images carries tampering traces, useful for distinguishing and locating forgeries. However, the advancement of tampering technology complicates the direct application of noise for forgery detection, as the noise inconsistency between forged and authentic regions is not fully exploited. To tackle this, we develop a two-step discriminative noise-guided approach to explicitly enhance the representation and use of noise inconsistencies, thereby fully exploiting noise information to improve the accuracy and robustness of forgery detection. Specifically, we first enhance the noise discriminability of forged regions compared to authentic ones using a de-noising network and a statistics-based constraint. Then, we merge a model-driven guided filtering mechanism with a data-driven attention mechanism to create a learnable and differentiable noise-guided filter. This sophisticated filter allows us to maintain the edges of forged regions learned from the noise. Comprehensive experiments on multiple datasets demonstrate that our method can reliably detect and localize forgeries, surpassing existing state-of-the-art methods.

Learning Discriminative Noise Guidance for Image Forgery Detection and Localization

The Entity Set Expansion (ESE) task aims to expand a handful of seed entities with new entities belonging to the same semantic class. Conventional ESE methods are based on mono-modality (i.e., literal modality), which struggle to deal with complex entities in the real world such as: (1) Negative entities with fine-grained semantic differences. (2) Synonymous entities. (3) Polysemous entities. (4) Long-tailed entities. These challenges prompt us to propose Multi-modal Entity Set Expansion (MESE), where models integrate information from multiple modalities to represent entities. Intuitively, the benefits of multi-modal information for ESE are threefold: (1) Different modalities can provide complementary information. (2) Multi-modal information provides a unified signal via common visual properties for the same semantic class or entity. (3) Multi-modal information offers robust alignment signal for synonymous entities. To assess the performance of model in MESE and facilitate further research, we constructed the MESED dataset which is the first multi-modal dataset for ESE with large-scale and elaborate manual calibration. A powerful multi-modal model MultiExpan is proposed which is pre-trained on four multimodal pre-training tasks. The extensive experiments and analyses on MESED demonstrate the high quality of the dataset and the effectiveness of our MultiExpan, as well as pointing the direction for future research.

MESED: A Multi-Modal Entity Set Expansion Dataset with Fine-Grained Semantic Classes and Hard Negative Entities

A thorough theoretical understanding of the surprising generalization ability of deep networks (and other overparameterized models) is still lacking. Here we demonstrate that simplicity bias is a major phenomenon to be reckoned with in overparameterized machine learning. In addition to explaining the outcome of simplicity bias, we also study its source: following concrete rigorous examples, we argue that (i) simplicity bias can explain generalization in overparameterized learning models such as neural networks; (ii) simplicity bias and excellent generalization are optimizer-independent, as our example shows, and although the optimizer affects training, it is not the driving force behind simplicity bias; (iii) simplicity bias in pre-training models, and subsequent posteriors, is universal and stems from the subtle fact that uniformly-at-random constructed priors are not uniformly-at-random sampled ; and (iv) in neural network models, the biasing mechanism in wide (and shallow) networks is different from the biasing mechanism in deep (and narrow) networks.

Simplicity Bias in Overparameterized Machine Learning

There has been significant attention devoted to the effectiveness of various domains, such as semi-supervised learning, contrastive learning, and meta-learning, in enhancing the performance of methods for noisy label learning (NLL) tasks. However, most existing methods still depend on prior assumptions regarding clean samples amidst different sources of noise (e.g., a pre-defined drop rate or a small subset of clean samples). In this paper, we propose a simple yet powerful idea called NPN, which revolutionizes Noisy label learning by integrating Partial label learning (PLL) and Negative learning (NL). Toward this goal, we initially decompose the given label space adaptively into the candidate and complementary labels, thereby establishing the conditions for PLL and NL. We propose two adaptive data-driven paradigms of label disambiguation for PLL: hard disambiguation and soft disambiguation. Furthermore, we generate reliable complementary labels using all non-candidate labels for NL to enhance model robustness through indirect supervision. To maintain label reliability during the later stage of model training, we introduce a consistency regularization term that encourages agreement between the outputs of multiple augmentations. Experiments conducted on both synthetically corrupted and real-world noisy datasets demonstrate the superiority of NPN compared to other state-of-the-art (SOTA) methods. The source code has been made available at https://github.com/NUST-Machine-Intelligence-Laboratory/NPN.

Adaptive Integration of Partial Label Learning and Negative Learning for Enhanced Noisy Label Learning

Existing multimodal summarization approaches focus on fusing image features in the encoding process, ignoring the individualized needs for images when generating different summaries. However, whether intuitively or empirically, not all images can improve summary quality. Therefore, we propose a novel Dynamic Image Utilization framework for multimodal Summarization (DIUSum) to select and utilize valuable images for summarization. First, to predict whether an image helps produce a high-quality summary, we propose an image selector to score the usefulness of each image. Second, to dynamically utilize the multimodal information, we incorporate the hard and soft guidance from the image selector. Under the guidance, the image information is plugged into the decoder to generate a summary. Experimental results have shown that DIUSum outperforms multiple strong baselines and achieves SOTA on two public multimodal summarization datasets. Further analysis demonstrates that the image selector can reflect the improved level of summary quality brought by the images.

DIUSum: Dynamic Image Utilization for Multimodal Summarization

Fairness has become an important concern in Federated Learning (FL). An unfair model that performs well for some clients while performing poorly for others can reduce the willingness of clients to participate. In this work, we identify a direct cause of unfairness in FL - the use of an unfair direction to update the global model, which favors some clients while conflicting with other clients’ gradients at the model and layer levels. To address these issues, we propose a layer-wise fair Federated Learning algorithm (FedLF). Firstly, we formulate a multi-objective optimization problem with an effective fair-driven objective for FL. A layer-wise fair direction is then calculated to mitigate the model and layer-level gradient conflicts and reduce the improvement bias. We further provide the theoretical analysis on how FedLF can improve fairness and guarantee convergence. Extensive experiments on different learning tasks and models demonstrate that FedLF outperforms the SOTA FL algorithms in terms of accuracy and fairness. The source code is available at https://github.com/zibinpan/FedLF.

FedLF: Layer-Wise Fair Federated Learning | VIDEO

This paper studies bandit problems where an agent has access to offline data that might be utilized to potentially improve the estimation of each arm’s reward distribution. A major obstacle in this setting is the existence of compound biases from the observational data. Ignoring these biases and blindly fitting a model with the biased data could even negatively affect the online learning phase. In this work, we formulate this problem from a causal perspective. First, we categorize the biases into confounding bias and selection bias based on the causal structure they imply. Next, we extract the causal bound for each arm that is robust towards compound biases from biased observational data. The derived bounds contain the
ground truth mean reward and can effectively guide the bandit agent to learn a nearly-optimal decision policy. We also conduct regret analysis in both contextual and non-contextual bandit settings and show that prior causal bounds could help
consistently reduce the asymptotic regret.

Robustly Improving Bandit Algorithms with Confounded and Selection Biased Offline Data: A Causal Approach

The superior performances of pre-trained foundation models in various visual tasks underscore their potential to enhance the 2D models' open-vocabulary ability. Existing methods explore analogous applications in the 3D space. However, most of them only center around knowledge extraction from singular foundation models, which limits the open-vocabulary ability of 3D models. We hypothesize that leveraging complementary pre-trained knowledge from various foundation models can improve knowledge transfer from 2D pre-trained visual language models to the 3D space. In this work, we propose FM-OV3D, a method of Foundation Model-based Cross-modal Knowledge Blending for Open-Vocabulary 3D Detection, which improves the open-vocabulary localization and recognition abilities of 3D model by blending knowledge from multiple pre-trained foundation models, achieving true open-vocabulary without facing constraints from original 3D datasets. Specifically, to learn the open-vocabulary 3D localization ability, we adopt the open-vocabulary localization knowledge of the Grounded-Segment-Anything model. For open-vocabulary 3D recognition ability, We leverage the knowledge of generative foundation models, including GPT-3 and Stable Diffusion models, and cross-modal discriminative models like CLIP. The experimental results on two popular benchmarks for open-vocabulary 3D object detection show that our model efficiently learns knowledge from multiple foundation models to enhance the open-vocabulary ability of the 3D model and successfully achieves state-of-the-art performance in open-vocabulary 3D object detection tasks. Code is released at https://github.com/dmzhang0425/FM-OV3D.git.

FM-OV3D: Foundation Model-Based Cross-Modal Knowledge Blending for Open-Vocabulary 3D Detection

Generative Adversarial Networks (GANs) have shown remarkable success in modeling complex data distributions for image-to-image translation. Still, their high computational demands prohibit their deployment in practical scenarios like edge devices. Existing GAN compression methods mainly rely on knowledge distillation or convolutional classifiers' pruning techniques. Thus, they neglect the critical characteristic of GANs: their local density structure over their learned manifold. Accordingly, we approach GAN compression from a new perspective by explicitly encouraging the pruned model to preserve the density structure of the original parameter-heavy model on its learned manifold. We facilitate this objective for the pruned model by partitioning the learned manifold of the original generator into local neighborhoods around its generated samples. Then, we propose a novel pruning objective to regularize the pruned model to preserve the local density structure over each neighborhood, resembling the kernel density estimation method. Also, we develop a collaborative pruning scheme in which the discriminator and generator are pruned by two pruning agents. We design the agents to capture interactions between the generator and discriminator by exchanging their peer's feedback when determining corresponding models' architectures. Thanks to such a design, our pruning method can efficiently find performant sub-networks and can maintain the balance between the generator and discriminator more effectively compared to baselines during pruning, thereby showing more stable pruning dynamics. Our experiments on image translation GAN models, Pix2Pix and CycleGAN, with various benchmark datasets and architectures demonstrate our method's effectiveness.

Compressing Image-to-Image Translation GANs Using Local Density Structures on Their Learned Manifold

We investigate the use of a stratified sampling approach for LIME Image, a popular model-agnostic explainable AI method for computer vision tasks, in order to reduce the artifacts generated by typical Monte Carlo sampling.
Such artifacts are due to the undersampling of the dependent variable in the synthetic neighborhood around the image being explained, which may result in inadequate explanations due to the impossibility of fitting a linear regressor on the sampled data.
We then highlight a connection with the Shapley theory, where similar arguments about undersampling and sample relevance were suggested in the past.
We derive all the formulas and adjustment factors required for an unbiased stratified sampling estimator. 
Experiments show the efficacy of the proposed approach.

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

Downloads

Next from AAAI 2024

Learning Discriminative Noise Guidance for Image Forgery Detection and Localization

Stay up to date with the latest Underline news!

PRESENTATIONS

CONFERENCES

COMPANY

RESOURCES