United States

We consider the conditional generation of 3D drug-like molecules with \textit{explicit control} over molecular properties 
such as drug-like properties (e.g., Quantitative Estimate of Druglikeness or Synthetic Accessibility score) and effectively binding to specific protein sites. 
To tackle this problem, we propose an E(3)-equivariant Wasserstein autoencoder and factorize the latent space of 
our generative model into two disentangled aspects: molecular properties and the remaining structural context of 3D molecules.
Our model ensures explicit control over these molecular attributes while maintaining equivariance of coordinate representation and invariance of data likelihood. 
Furthermore, we introduce a novel alignment-based coordinate loss to adapt equivariant networks for auto-regressive de-novo 3D molecule generation from scratch.
Extensive experiments validate our model&#39;s effectiveness on property-guided and context-guided molecule generation, both for de-novo 3D molecule design and structure-based drug discovery against protein targets.

AAAI 2025

Learning Disentangled Equivariant Representation for Explicitly Controllable 3D Molecule Generation

applications

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.

We consider the conditional generation of 3D drug-like molecules with \textit{explicit control} over molecular properties 
such as drug-like properties (e.g., Quantitative Estimate of Druglikeness or Synthetic Accessibility score) and effectively binding to specific protein sites. 
To tackle this problem, we propose an E(3)-equivariant Wasserstein autoencoder and factorize the latent space of 
our generative model into two disentangled aspects: molecular properties and the remaining structural context of 3D molecules.
Our model ensures explicit control over these molecular attributes while maintaining equivariance of coordinate representation and invariance of data likelihood. 
Furthermore, we introduce a novel alignment-based coordinate loss to adapt equivariant networks for auto-regressive de-novo 3D molecule generation from scratch.
Extensive experiments validate our model's effectiveness on property-guided and context-guided molecule generation, both for de-novo 3D molecule design and structure-based drug discovery against protein targets.

poster

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/)

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.



Can LLMs continually improve their previous outputs for better results? An affirmative answer would require LLMs to be better at discriminating among previously-generated alternatives, than generating initial responses. We explore the validity of this hypothesis in practice. We first introduce a unified framework that allows us to compare the generative and discriminative capability of any model on any task. Then, in our resulting experimental analysis of several LLMs, we do not observe the performance of those models on discrimination to be reliably better than generation. We hope these findings inform the growing literature on self-improvement AI systems.

SELF-[IN]CORRECT: LLMs Struggle with Discriminating Self-Generated Responses

We propose Intra and Inter Parser-Prompted Transformers (PPTformer) that explore useful features from visual foundation models for image restoration. Specifically, PPTformer contains two parts: an Image Restoration Network (IRNet) for restoring images from degraded observations and a Parser-Prompted Feature Generation Network (PPFGNet) for providing IRNet with reliable parser information to boost restoration. To enhance the integration of the parser within IRNet, we propose Intra Parser-Prompted Attention (IntraPPA) and Inter Parser-Prompted Attention (InterPPA) to implicitly and explicitly learn useful parser features to facilitate restoration. The IntraPPA re-considers cross attention between parser and restoration features, enabling implicit perception of the parser from a long-range and intra-layer perspective. Conversely, the InterPPA initially fuses restoration features with those of the parser, followed by formulating these fused features within an attention mechanism to explicitly perceive parser information. Further, we propose a parser-prompted feed-forward network to guide restoration within pixel-wise gating modulation. Experimental results show that PPTformer achieves state-of-the-art performance on image deraining, defocus deblurring, desnowing, and low-light enhancement.

Intra and Inter Parser-Prompted Transformers for Effective Image Restoration

Partial label learning (PLL) addresses situations where each training example is associated with a set of candidate labels, among which only one corresponds to the true class label. As the candidate labels often come from crowdsourced workers, their generation is inherently dependent on the features of the instance. Existing PLL methods primarily aim to resolve these ambiguous labels to enhance classification accuracy, overlooking the opportunity to use this feature dependency for causal representation learning. This focus on accuracy can make PLL systems vulnerable to stylistic variations and shifts in domain. In this paper, we explore the learning of causal representations within an instance-dependent PLL framework, introducing a new approach that uncovers identifiable latent representations. By separating content from style in the identified causal representation, we introduce CausalPLL+, an algorithm for instance-dependent PLL based on causal representation. Our algorithm performs exceptionally well in terms of both classification accuracy and generalization robustness. Qualitative and quantitative experiments on instance-dependent PLL benchmarks and domain generalization tasks verify the effectiveness of our approach.

Partial Label Causal Representation Learning for Instance-Dependent Supervision and Domain Generalization

In recent years, multi-view multi-label learning (MVML) has gained popularity due to its close resemblance to real-world scenarios. However, the challenge of selecting informative features to ensure both performance and efficiency remains a significant question in MVML. Existing methods often extract information separately from the consistency part and the complementary part, which may result in noise due to unclear segmentation. In this paper, we propose a unified model constructed from the perspective of global-view reconstruction. Additionally, while feature selection methods can discern the importance of features, they typically overlook the uncertainty of samples, which is prevalent in realistic scenarios. To address this, we incorporate the perception of sample uncertainty during the reconstruction process to enhance trustworthiness. Thus, the global-view is reconstructed through the graph structure between samples, sample confidence, and the view relationship. The accurate mapping is established between the reconstructed view and the label matrix. Experimental results demonstrate the superior performance of our method on multi-view datasets.

Uncertainty-Aware Global-View Reconstruction for Multi-View Multi-Label Feature Selection

The goal of image change captioning is to capture the content differences between two images and describe them in natural language. The key is how to learn stable content changes from noise such as viewpoint and image structure. However, current work mostly focuses on identifying changes, and the influence of global noise leads to unstable recognition of global features. In order to tackle this problem, we propose a Self-supervised Global-Part Alignment (SSGPA) network and revisit the image change captioning task by enhancing the construction process of overall image global features, enabling the model to integrate global changes such as viewpoint into local changes, and to detect and describe changes in the image through alignment.  Concretely, we first design a Global-Part Transport Alignment mechanism to enhance global features and learn stable content changes through a self-supervised method of optimal transport. Further, we design a Change Fusion Adapter with pre-trained vision-language model to enhance the similar parts features of paired images, thereby enhancing global features, and expanding content changes. Extensive experiments show our method achieves the state-of-the-art results on four datasets.

Revisiting Change Captioning from Self-supervised Global-Part Alignment

Emerging advancements in Large Language Models (LLMs) show significant potential for enhancing recommendations. However, prompt-based methods often struggle to find ideal prompts without task-specific feedback, while fine-tuning-based methods are hindered by high computational demands and dependence on open-source backbones. To address these challenges, we propose a Reflective Reinforcement Large Language Model (Re2LLM) for session-based recommendation, which refines LLMs to generate and utilize specialized knowledge effectively and efficiently. Specifically, we first devise the Reflective Exploration Module to extract and present knowledge in a form that LLMs can easily process. This module enables LLMs to reflect on their recommendation mistakes and construct a hint knowledge base to rectify them effectively. Next, we design the Reinforcement Utilization Module to train a lightweight retrieval agent that elicits correct LLM reasoning. This module recognizes hints as signals to facilitate LLM recommendations and learns to select appropriate hints from the constructed knowledge base using task-specific feedback efficiently. Lastly, we conduct experiments on real-world datasets and demonstrate the superiority of our Re2LLM over state-of-the-art methods.

Re2LLM: Reflective Reinforcement Large Language Model for Session-based Recommendation

The out-of-distribution (OOD) detection on graph-structured data is crucial for deploying graph neural networks securely in open-world scenarios. However, existing methods have overlooked the prevalent scenario of multi-label classification in real-world applications. In this work, we investigate the unexplored issue of OOD detection within multi-label node classification tasks. We propose ML-GOOD, a simple yet sufficient approach that utilizes an energy function to gauge the OOD score for each label. We further develop a strategy for amalgamating multiple label energies, allowing for the comprehensive utilization of label information to tackle the primary challenges encountered in multi-label scenarios. Extensive experimentation conducted on seven diverse sets of real-world multi-label graph datasets, encompassing cross-domain scenarios. The results show that the AUROC of ML-GOOD is improved by 5.26% in intra-domain and 6.54% in cross-domain compared to the previous methods. These empirical validations not only affirm the robustness of our methodology but also illuminate new avenues for further exploration within this burgeoning field of research. The codes are available at https://anonymous.4open.science/r/ML-GOOD-E6CB/.

ML-GOOD: Towards Multi-Label Graph Out-Of-Distribution Detection

Time series analysis faces significant challenges when dealing with irregular and incomplete data. While Neural Differential Equation (NDE) based methods have shown promise, they struggle with limited expressiveness, scalability issues, and stability concerns. Conversely, Neural Flows offer stability but falter with irregular data. We introduce DualDynamics, a novel framework that synergistically combines NDE-based method and Neural Flow-based method. This approach enhances expressive power while balancing computational demands, addressing critical limitations of existing techniques. We demonstrate DualDynamics' effectiveness across diverse tasks: classification of  robustness to dataset shift, irregularly-sampled series, interpolation of missing data, and forecasting with partial observations. Our results show consistent outperformance over state-of-the-art methods, indicating DualDynamics' potential to advance irregular time series analysis significantly.

DualDynamics: Synergizing Implicit and Explicit Methods for Robust Irregular Time Series Analysis

The tremendous success of Large Language Models (LLMs) across various complex tasks relies heavily on their substantial scale, which raises challenges during model deployment due to their large memory consumption. Recently, numerous studies have attempted to compress LLMs using one-shot pruning methods. However, these methods often experience considerable performance degradation on complex language understanding tasks, calling into question the feasibility of pruning in LLMs. To address this issue, we propose a pruning pipeline for semi-structured sparse models via retraining, termed Adaptive Sparse Trainer (AST). Unlike previous one-shot pruning methods, AST incrementally transforms dense models into sparse ones by applying decay to masked weights while allowing the model to adaptively select masks throughout the training process. Furthermore, we observe that using distillation with a dense model as the teacher can prevent the sparse model from falling into local optima and accelerate convergence. In addition, we incorporate extra well-initialized parameters to further enhance model performance with minimal increase in memory footprint. AST can significantly enhance model performance, approaching the level of dense models. When applied to the LLaMA2-7B model, AST reduces the zero-shot accuracy gap between dense and semi-structured sparse models to 1.12\% across multiple zero-shot tasks, utilizing less than 0.4\% of the pretraining tokens. Our work demonstrates the feasibility of deploying semi-structured sparse large language models and introduces a novel method for achieving highly compressed models when combined with existing quantization techniques.

Pruning Large Language Models with Semi-Structural Adaptive Sparse Training

In recent Open-set Recognition (OSR) community, a prevailing belief is that enhancing the discriminative boundaries of closed-set classes can improve the robustness of Deep Neural Networks (DNNs) against open data during testing. Typical studies validate this *implicitly* by empirical evidence, without a formalized understanding of *how DNNs help the closed-set features obtain more discriminative boundaries?* For this, we provide an answer from the Neural Collapse (NC) perspective: DNNs align the closed-set with a *Simplex Equiangular Tight Frame* (ETF) structure that has geometric and mathematical interpretability. Regrettably, although NC naturally occurs in DNNs, we discover that typical studies cannot guarantee the features being learned to strictly align with the ETF. Thus, we introduce a novel concept, Fixed ETF Template (FiT), which holds an ideal structure associated with closed-set classes. To force class means and classifier vectors to align with FiT, we further design a Dual ETF (DEF) loss involving two components. Specifically, *F*-DEF loss is designed to align class means with FiT strictly, yielding optimal inter-class separability. Meanwhile, we extend a dual form to classifier vectors, termed *C*-DEF loss, which guides class means and classifier vectors to satisfy self-duality. Our theoretical analysis proves the validity of the proposed approach, and extensive experiments demonstrate that DEF achieves comparable or superior results with reduced computational resources on standard OSR benchmarks.

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