Canada

Molecule discovery serves as a cornerstone in numerous scientific domains, fueling the development of new materials and innovative drug designs. Recent developments of in-silico molecule discovery have highlighted the promising results of cross-modal techniques, which bridge molecular structures with their descriptive annotations. However, these cross-modal methods frequently encounter the issue of data scarcity, hampering their performance and application. In this paper, we address the low-resource challenge by utilizing artificially-real data generated by Large Language Models (LLMs). We first introduce a retrieval-based prompting strategy to construct high-quality pseudo data, then explore the optimal method to effectively leverage this pseudo data. Experiments show that using pseudo data for domain adaptation outperforms all existing methods, while also requiring a smaller model scale, reduced data size and lower training cost, highlighting its efficiency. Furthermore, our method shows a sustained improvement as the volume of pseudo data increases, revealing the great potential of pseudo data in advancing low-resource cross-modal molecule discovery.

AAAI 2024

From Artificially Real to Real: Leveraging Pseudo Data from Large Language Models for Low-Resource Molecule Discovery

aisi: natural science

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. 

In the era of modern healthcare, swiftly generating medical question summaries is crucial for informed and timely patient care. Despite the increasing complexity and volume of medical data, existing studies have focused solely on text-based summarization, neglecting the integration of visual information. Recognizing the untapped potential of combining textual queries with visual representations of medical conditions, we introduce the Multimodal Medical Question Summarization (MMQS) Dataset. This dataset, a major contribution of our work, pairs medical queries with visual aids, facilitating a richer and more nuanced understanding of patient needs. We also propose a framework, utilizing the power of Contrastive Language Image Pretraining(CLIP) and Large Language Models(LLMs), consisting of four modules that identify medical disorders, generate relevant context, filter medical concepts, and craft visually aware summaries. Our comprehensive framework harnesses the power of CLIP, a multimodal foundation model, and various general-purpose LLMs, comprising four main modules: the medical disorder identification module, the relevant context generation module, the context filtration module for distilling relevant medical concepts and knowledge, and finally, a general-purpose LLM to generate visually aware medical question summaries. Leveraging our MMQS dataset, we showcase how visual cues from images enhance the generation of medically nuanced summaries. This multimodal approach not only enhances the decision-making process in healthcare but also fosters a more nuanced understanding of patient queries, laying the groundwork for future research in personalized and responsive medical care.

CLIPSyntel: CLIP and LLM Synergy for Multimodal Question Summarization in Healthcare | VIDEO

Recommender systems have a significant impact on various real-world applications, shaping people's daily lives and enhancing productivity. Traditional recommender models aim to collect extensive user information to accurately estimate user preferences. However, in practical scenarios, users may not want all their behaviors to be included in the model training process. This paper introduces a novel recommendation paradigm that allows users to indicate their ``willingness'' regarding which data should contribute to model training. The models are then optimized to maximize utility, which considers the trade-off between recommendation performance and respecting user preferences. The recommendation problem is formulated as a multiplayer game, with each user acting as a player and using a selection vector to indicate their willingness to include specific interacted items in training. To efficiently solve this game, an influence function-based model is proposed to approximate recommendation performances for different actions without re-optimizing the model. Furthermore, an enhanced model leveraging multiple anchor actions for the influence function is introduced to improve performance approximation accuracy. The convergence rate of the algorithm is theoretically analyzed, and the advantages of incorporating multiple anchor actions are demonstrated. Extensive experiments on both simulated and real-world datasets validate the effectiveness of the proposed models in balancing recommendation quality and user willingness. To promote this research direction, we have released our project at https://paitesanshi.github.io/IFRQE/.

Would You Like Your Data to Be Trained? A User Controllable Recommendation Framework

3D point cloud has been wildly used in security crucial do mains, such as self-driving and 3D face recognition. Back door attack is a serious threat that usually destroy Deep Neural Networks (DNN) in training stage. Though a few 3D back door attacks are designed to achieve guaranteed attack efficiency, their deformation will alarm human inspection. To obtain backdoored point cloud invisible to human vision, this paper proposes a novel 3D backdoor attack, named IBAPC, which generates backdoor trigger in graph spectral domain. The effectiveness is grounded by the advantage of graph spectral signal that it can induce both global structure and local points to be responsible for the caused deformation in spatial domain. In detail, a new backdoor implanting function is proposed whose aim is to transform point cloud to graph spectral signal for conducting backdoor trigger. Then, we design a backdoor training procedure which updates the parameter of backdoor implanting function and victim 3D DNN alternately. Finally, the backdoored 3D DNN and its associated backdoor implanting function is obtained by finishing the backdoor training procedure. Experiment results suggest that IBAPC achieves SOTA attack stealthiness from three aspects including objective distance measurement, subjective human evaluation, graph spectral signal residual. At the same time, it obtains competitive attack efficiency.

Invisible Backdoor Attack against 3D Point Cloud Classifier in Graph Spectral Domain

Although recent personalization methods have democratized high-resolution image synthesis by enabling swift concept acquisition with minimal examples and lightweight computation, they also present an exploitable avenue for highly accessible backdoor attacks. This paper investigates a critical and unexplored aspect of text-to-image (T2I) diffusion models - their potential vulnerability to backdoor attacks via personalization. By studying the prompt processing of popular personalization methods (epitomized by Textual Inversion and DreamBooth), we have devised dedicated personalization-based backdoor attacks according to the different ways of dealing with unseen tokens and divide them into two families: nouveau-token and legacy-token backdoor attacks. In comparison to conventional backdoor attacks involving the fine-tuning of the entire Text-to-image diffusion model, our proposed personalization-based backdoor attack method can facilitate more tailored, efficient, and few-shot attacks. Through empirical analysis, we endorse the utilization of the nouveau-token backdoor attack due to its impressive effectiveness, stealthiness, and integrity, markedly outperforming the legacy-token backdoor attack.

Personalization as a Shortcut for Few-Shot Backdoor Attack against Text-to-Image Diffusion Models

Unlearnable example attacks are data poisoning attacks aiming to degrade the clean test accuracy of deep learning by adding imperceptible perturbations to the training samples, which can be formulated as a bi-level optimization problem. However, directly solving this optimization problem is intractable for deep neural networks. In this paper, we investigate unlearnable example attacks from a game-theoretic perspective, by formulating the attack as a nonzero sum Stackelberg game. First, the existence of game equilibria is proved under the normal setting and the adversarial training setting.  It is shown that the game equilibrium gives the most powerful poison attack in that the victim has the lowest test accuracy among all networks within the same hypothesis space when certain loss functions are used. Second, we propose a novel attack method, called the Game Unlearnable Example (GUE), which has three main gradients.  (1) The poisons are obtained by directly solving the equilibrium of the Stackelberg game with a first-order algorithm.  (2) We employ an autoencoder-like generative network model as the poison attacker. (3) A novel payoff function is introduced to evaluate the performance of the poison. Comprehensive experiments demonstrate that GUE can effectively poison the model in various scenarios.  Furthermore, the GUE still works by using a relatively small percentage of the training data to train the generator, and the poison generator can generalize to unseen data well. Our implementation code can be found at https://github.com/hong-xian/gue.

Game-Theoretic Unlearnable Example Generator | VIDEO

Detecting out-of-distribution (OOD) inputs is critical for reliable machine learning, but deep neural networks often make overconfident predictions, even for OOD inputs that deviate from the distribution of training data. Prior methods relied on the widely used softmax cross-entropy (CE) loss that is adequate for classifying in-distribution (ID) samples but not optimally designed for OOD detection. To address this issue, we propose CASE, a simple and effective OOD detection method by explicitly improving intra-class Compactness And inter-class Separability of feature Embeddings. To enhance the separation between ID and OOD samples, CASE uses a dual-loss framework, which includes a separability loss that maximizes the inter-class Euclidean distance to promote separability among different class centers, along with a compactness loss that minimizes the intra-class Euclidean distance to encourage samples to be close to their class centers. In particular, the class centers are defined as a free optimization parameter of the model and updated by gradient descent, which is simple and further enhances the OOD detection performance. Extensive experiments demonstrate the superiority of CASE, which reduces the average FPR95 by 37.11% and improves the average AUROC by 15.89% compared to the baseline method using a softmax confidence score on the more challenging CIFAR-100 model.

CASE: Exploiting Intra-class Compactness and Inter-class Separability of Feature Embeddings for Out-of-Distribution Detection

The recent advancements in Deep Reinforcement Learning (DRL) have significantly enhanced the performance of adaptive Traffic Signal Control (TSC). However, DRL policies are typically represented by neural networks, which are over-parameterized black-box models. As a result, the learned policies often lack interpretability, and cannot be deployed directly in the real-world edge hardware due to resource constraints. In addition, the DRL methods often exhibit limited generalization performance, struggling to generalize the learned policy to other geographical regions. These factors limit the practical application of learning-based approaches. To address these issues, we suggest the use of an inherently interpretable program for representing the control policy. We present a new approach, Programmatic Interpretable reinforcement learning for traffic signal control (π-light), designed to autonomously discover non-differentiable programs. Specifically, we define a Domain Specific Language (DSL) and transformation rules for constructing programs, and utilize Monte Carlo Tree Search (MCTS) to find the optimal program in a discrete space. Extensive experiments demonstrate that our method consistently outperforms baseline approaches. Moreover, π-Light exhibits superior generalization capabilities compared to DRL, enabling training and evaluation across intersections from different cities. Finally, we analyze how the learned program policies can directly deploy on edge devices with extremely limited resources.

π-Light: Programmatic Interpretable Reinforcement Learning for Resource-Limited Traffic Signal Control

Concept Bottleneck Models (CBMs), which break down the reasoning process into the input-to-concept mapping and the concept-to-label prediction, have garnered significant attention due to their remarkable interpretability achieved by the interpretable concept bottleneck. However, despite the transparency of the concept-to-label prediction, the mapping from the input to the intermediate concept remains a black box, giving rise to concerns about the trustworthiness of the learned concepts~(i.e., these concepts may be predicted based on spurious cues). The issue of concept untrustworthiness greatly hampers the interpretability of CBMs, thereby hindering their further advancement. To conduct a comprehensive analysis on this issue, in this study we establish a benchmark to assess the trustworthiness of concepts in CBMs. A pioneering metric, referred to as concept trustworthiness score, is proposed to gauge whether the concepts are derived from relevant regions. Additionally, an enhanced CBM is introduced, enabling concept predictions to be made specifically from distinct parts of the feature map, thereby facilitating the exploration of their related regions. Besides, we introduce three modules, namely the cross-layer alignment (CLA) module, the cross-image alignment (CIA) module, and the prediction alignment (PA) module, to further enhance the concept trustworthiness within the elaborated CBM. The experiments on five datasets across ten architectures demonstrate that without using any concept localization annotations during training, our model improves the concept trustworthiness by a large margin, meanwhile achieving superior accuracy to the state-of-the-arts. Our code is available at https://github.com/hqhQAQ/ProtoCBM.

On the Concept Trustworthiness in Concept Bottleneck Models

Safe Reinforcement Learning (SRL) algorithms aim to learn a policy that maximizes the reward while satisfying the safety constraints. One of the challenges in SRL is that it is often difficult to balance the two objectives of reward maximization and safety constraint satisfaction. Existing algorithms utilize constraint optimization techniques like penalty-based, barrier penalty-based, and Lagrangian-based dual or primal policy optimizations methods. However, they suffer from training oscillations and approximation errors, which impact the overall learning objectives.

This paper proposes the Permeable Penalty Barrier-based Policy Optimization (P2BPO) algorithm that addresses this issue by allowing a small fraction of penalty beyond the penalty barrier, and a parameter is used to control this permeability. In addition, an adaptive penalty parameter is used instead of a constant one, which is initialized with a low value and increased gradually as the agent violates the safety constraints. We have also provided a theoretical proof of the proposed method's performance guarantee bound, which ensures that P2BPO can learn a policy satisfying the safety constraints with high probability while achieving a higher expected reward. Furthermore, we compare P2BPO with other SRL algorithms on various SRL tasks and demonstrate that it achieves better rewards while adhering to the constraints.

P2BPO: Permeable Penalty Barrier-Based Policy Optimization for Safe RL

Artificial Intelligence (AI) models have become an integral part of modern society, significantly improving human lives. However, ensuring the reliability and safety of these models is of paramount importance. One critical aspect is the continuous monitoring and verification of model performance to prevent any potential risks. Real-time online evaluation of AI models is necessary to maintain their effectiveness and mitigate any harm caused by performance degradation. The traditional approach to model evaluation involves supervised methods that rely on manual labeling to compare results with model predictions. Unfortunately, this method is not suitable for online model monitoring due to its inherent lag and high cost. While there have been attempts to explore free-label model evaluation, these approaches often consider only the global features of the entire dataset. Additionally, they can only perform model evaluation based on a single dimension of model confidence or features. In this paper, we propose a novel approach called Divide-and-Aggregate Learning (DAL) for unsupervised model evaluation. Our method addresses the limitations of previous approaches by dividing the output of the model into buckets, capturing local information of the distribution. We then aggregate this local information to obtain global information and further represent the relationship between the distribution and model performance. Importantly, our method can simultaneously handle the confidence distribution and feature distribution of the model output. Extensive experiments have been conducted to demonstrate the effectiveness of our DAL model. The results show that our approach outperforms previous methods on four widely used datasets. We will make our source code publicly available.

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From Artificially Real to Real: Leveraging Pseudo Data from Large Language Models for Low-Resource Molecule Discovery

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