The applicability of drug molecules across various clinical scenarios is significantly influenced by a diverse range of molecular properties. By leveraging the self-supervised conditions such as atom attributes and inter-atomic bonds, existing advanced molecular foundation models can generate expressive representations of these molecules. However, such models often overlook the fixed association patterns within molecules that influence physiological or chemical properties. In this paper, we introduce a novel association pattern-aware message passing method, which can serve as an effective yet general plug-and-play plugin, thereby enhancing the atom representations generated by molecular foundation models without requiring additional pretraining. Additionally, the molecular property-specific pattern libraries are constructed to collect the generated interpretable common patterns that bind to these properties. Extensive experiments conducted on 11 benchmark molecular property prediction tasks across 8 advanced molecular foundation models demonstrate significant superiority of the proposed method, with the performance improvements of up to approximately 20%. Furthermore, we specifically tailor a property-specific pattern library for blood-brain barrier penetration, which has undergone corresponding mechanistic validation. Our code and technical appendix are included in the Supplementary Materials and will be made publicly available in the future.

Association Pattern-enhanced Molecular Representation Learning

Personalized text-to-image generation methods can generate customized images based on the reference images, which have garnered wide research interest. Recent methods propose a finetuning-free approach with a decoupled cross-attention mechanism to generate personalized images requiring no test-time finetuning. However, when multiple reference images are provided, the current decoupled cross-attention mechanism encounters the object confusion problem and fails to map each reference image to its corresponding object, thereby seriously limiting its scope of application. To address the object confusion problem, in this work we investigate the relevance of different positions of the latent image features to the target object in diffusion model, and accordingly propose a weighted-merge method to merge multiple reference image features into the corresponding objects. Next, we integrate this weighted-merge method into existing pre-trained models and continue to train the model on a multi-object dataset constructed from the open-sourced SA-1B dataset. To mitigate object confusion and reduce training costs, we propose an object quality score to estimate the image quality for the selection of high-quality training samples. Furthermore, our weighted-merge training framework can be employed on single-object generation when a single object has multiple reference images. The experiments verify that our method achieves superior performance to the state-of-the-arts on the Concept101 dataset and DreamBooth dataset of multi-object personalized image generation, and remarkably improves the performance on single-object personalized image generation. Our code will be made available soon.

Resolving Multi-Condition Confusion for Finetuning-Free Personalized Image Generation

Trajectory generation has garnered significant attention from researchers in the field of spatio-temporal analysis, as it can generate substantial synthesized human mobility trajectories that enhance user privacy and alleviate data scarcity. However, existing trajectory generation methods often focus on improving trajectory generation quality from a singular perspective, lacking a comprehensive semantic understanding across various scales. Consequently, we are inspired to develop a HOlistic SEmantic Representation (HOSER) framework for navigational trajectory generation. Given an origin and destination (OD) pair and the starting time point of a latent trajectory, we first propose a Road Network Encoder to expand the receptive field of road- and zone-level semantics. Second, we design a Multi-Granularity Trajectory Encoder to integrate the spatio-temporal semantics of the generated trajectory at both the point and trajectory levels. Finally, we employ a Destination-Oriented Navigator to seamlessly integrate destination-oriented guidance. Extensive experiments on three real-world datasets demonstrate that HOSER outperforms state-of-the-art baselines by a significant margin. The excellent performance demonstrated with minimal training data further verifies the effectiveness of our holistic semantic representation. Our code will be made publicly available.

Holistic Semantic Representation for Navigational Trajectory Generation

Offline Multi-Agent Reinforcement Learning (MARL) aims to learn optimal joint policies from pre-collected datasets without further interaction with the environment. Despite the encouraging results achieved so far, we identify the policy mismatch problem that arises from employing diverse offline MARL datasets, a highly important ingredient for cooperative generalization yet largely overlooked by existing literature. Specifically, in the case that offline datasets exhibit various optimal joint policies, policy mismatch often occurs when individual actions from different optimal joint actions are combined in a way that results in a suboptimal joint action. In this paper, we introduce a novel Cooperative Policy Agreement (CPA) method, that not only mitigates the policy mismatch problem but also learns to generate diverse joint policies.
CPA firstly introduces an autoregressive decision-making mechanism among agents during offline training. This mechanism enables agents to access the actions previously taken by other agents, thereby facilitating effective joint policy matching. 
Moreover, diverse joint policies can be directly obtained through sequential action sampling from the autoregressive model.
Then we further incorporate a policy agreement mechanism to convert these  autoregressive joint policies into decentralized policies with a non-autoregressive form, while still ensuring the diversity  of the generated policies. This mechanism guarantees that the proposed CPA adheres to the Centralized Training with Decentralized Execution (CTDE) constraint.
Experiments conducted on various benchmarks demonstrate that CPA yields  superior performance to state-of-the-art competitors.
Our code will be made publicly available.

Cooperative Policy Agreement: Learning Diverse Policy for Offline MARL

Value Decomposition (VD) aims to deduce the contributions of agents for decentralized policies in the presence of only global rewards, and has recently emerged as a powerful credit assignment paradigm for tackling cooperative Multi-Agent Reinforcement Learning (MARL) problems. One of the main challenges in VD is to promote diverse behaviors among agents, while existing methods directly encourage the diversity of learned agent networks with various strategies. However, we argue that these dedicated designs for agent networks are still limited by the indistinguishable VD network, leading to homogeneous agent behaviors and thus downgrading the cooperation capability. In this paper, we propose a novel Contrastive Identity-Aware learning (CIA) method, explicitly boosting the credit-level distinguishability of the VD network to break the bottleneck of multi-agent diversity. Specifically, our approach leverages contrastive learning to maximize the mutual information between the temporal credits and identity representations of different agents, encouraging the full expressiveness of credit assignment and further the emergence of individualities. The algorithm implementation of the proposed CIA module is simple yet effective that can be readily incorporated into various VD architectures. Experiments on the SMAC benchmarks and across different VD backbones demonstrate that the proposed method yields results superior to the state-of-the-art counterparts. Our code is available at https://github.com/liushunyu/CIA.

Contrastive Identity-Aware Learning for Multi-Agent Value Decomposition

Data-free knowledge distillation (DFKD) has recently been attracting increasing attention from research communities, attributed to its capability to compress a model only using synthetic data. Despite the encouraging results achieved, state-of-the-art DFKD methods still suffer from the inefficiency of data synthesis, making the data-free training process extremely time-consuming and thus inapplicable for large-scale tasks. In this work, we introduce an efficacious scheme, termed as FastDFKD, that allows us to accelerate DFKD by a factor of orders of magnitude. At the heart of our approach is a novel strategy to reuse the shared common features in training data so as to synthesize different data instances. Unlike prior methods that optimize a set of data independently, we propose to learn a meta-synthesizer that seeks common features as the initialization for the fast data synthesis. As a result, FastDFKD achieves data synthesis within only a few steps,  significantly enhancing the efficiency of data-free training. Experiments over CIFAR, NYUv2, and ImageNet demonstrate that the proposed FastDFKD achieves 10x and even 100x acceleration while preserving  performances on par with state of the art. Code is available at https://github.com/zju-vipa/Fast-Datafree.

Up to 100$\times$ Faster Data-Free Knowledge Distillation

Knowledge distillation (KD) has recently emerged as a powerful strategy to transfer knowledge from a pre-trained teacher model to a lightweight student, and has demonstrated its unprecedented success over a wide spectrum of applications. 
 In spite of the encouraging results, the KD process \emph{per se} poses a potential threat to network ownership protection, since the knowledge contained in network can be effortlessly distilled and hence exposed to a malicious user.
 In this paper, we propose a novel framework, termed as Safe Distillation Box~(SDB), that allows us to wrap a pre-trained model in a virtual box for intellectual property protection. Specifically, SDB preserves the inference capability of the wrapped model to all users, but precludes KD from unauthorized users. For authorized users, on the other hand, SDB carries out a knowledge augmentation scheme to strengthen the KD performances and the results of the student model. In other words, all users may employ a model in SDB for inference, but only authorized users get access to KD from the model. The proposed SDB imposes no constraints over the model architecture, and may readily serve as a plug-and-play solution to protect the ownership of a pre-trained network. Experiments across various datasets and architectures demonstrate that, with SDB, the performance of an unauthorized KD drops significantly while that of an authorized gets enhanced, demonstrating the effectiveness of SDB.

Safe Distillation Box

Recently, Convolutional Neural Network (CNN) has achieved excellent performance in the classification task. It is widely known that CNN is deemed as a 'blackbox', which is hard for understanding the prediction mechanism and debugging the wrong prediction. Some model debugging and explanation works are developed for solving the above drawbacks. However, those methods focus on explanation and diagnosing possible causes for model prediction, based on which the researchers handle the following optimization of models manually. In this paper, we propose the first completely automatic model diagnosing and treating tool, termed as Model Doctor. Based on two discoveries that 1) each category is only correlated with sparse and specific convolution kernels, and 2) adversarial samples are isolated while normal samples are successive in the feature space, a simple aggregate gradient constraint is devised for effectively diagnosing and optimizing CNN classifiers. The aggregate gradient strategy is a versatile module for mainstream CNN classifiers. Extensive experiments demonstrate that the proposed Model Doctor applies to all existing CNN classifiers, and improves the accuracy of 16 mainstream CNN classifiers by 1%~5%.

Model Doctor: A Simple Gradient Aggregation Strategy for Diagnosing and Treating CNN Classifiers

Knowledge distillation has demonstrated encouraging performances in deep model compression. Most existing approaches, however, require massive labeled data to accomplish the knowledge transfer,  making the model compression a cumbersome and costly process. In this paper, we investigate the practical few-shot knowledge distillation scenario, where we assume only a few samples without human annotations are available for each category. To this end, we introduce a principled dual-stage distillation scheme tailored for few-shot data. In the first step, we graft the student blocks one by one onto the teacher, and learn the parameters of the grafted block intertwined with those of the other teacher blocks. In the second step, the trained student blocks are progressively connected and then together grafted onto the teacher network, allowing the learned student blocks to adapt themselves to each other and eventually replace the teacher network. Experiments demonstrate that our approach, with only a few unlabeled samples, achieves gratifying results on CIFAR10,CIFAR100, and ILSVRC-2012. On CIFAR10 and CIFAR100, our performances are even on par with those of knowledge distillation schemes that utilize the full datasets. The source code is available at https://github.com/zju-vipa/NetGraft.

Progressive Network Grafting for Few-Shot Knowledge Distillation

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

Papers available for asynchronous viewing.

Machine Learning (ML)

technical paper

We are pleased to announce the Thirty-Ninth AAAI Conference on Artificial Intelligence (AAAI-25), which will be held in Philadelphia, Pennsylvania at the Pennsylvania Convention Center from February 25 to March 4, 2025.

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-25 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.

### [Invited Speakers](https://aaai.org/conference/aaai/aaai-25/aaai-25-invited-speakers/)

Register [here](https://aaai.org/conference/aaai/aaai-25/registration/)

AAAI 2025

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-25 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.



Computer Vision (CV)

poster

Application Domains (APP)

Poster Session 2

MAS: Multiagent Learning 1

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-23 is the Thirty-Seventh AAAI Conference on Artificial Intelligence. The theme of this conference is to create collaborative bridges within and beyond AI. Like previous AAAI conferences, AAAI-23 will feature technical paper presentations, special tracks, invited speakers, workshops, tutorials, poster sessions, senior member presentations, competitions, and exhibit programs, and two new activities: a Bridge Program and a Lab Program. Many of these activities are tailored to the theme of bridges and all are selected according to the highest standards, with additional programs for students and young researchers. 
AAAI is providing you with a conference planner, which you can use to help organize your itinerary of activities. This includes talks to attend in person, talks to attend remotely, breaks with colleagues and your site seeing activities. To access this conference planner, please go to [https://aaai-2023.takemobi.io](https://aaai-2023.takemobi.io).

In order to access this site, you need to register. If you haven't already, please register [here](https://aaai.org/Conferences/AAAI-23/registration/).


AAAI 2023

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.

Main_Track

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. 

AAAI 2022

Main Track

AAAI 2021

Safe, Robust and Responsible AI

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.

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

AAAI 2024