United States

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.

AAAI 2025

Association Pattern-enhanced Molecular Representation Learning

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/)

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.



Exploration in cooperative multi-agent reinforcement learning (MARL) remains challenging for value-based agents due to the absence of an explicit policy. Existing approaches include individual exploration based on uncertainty towards the system and collective exploration through behavioral diversity among agents. However, the introduction of additional structures often leads to reduced training efficiency and infeasible integration of these methods. In this paper, we propose Adaptive exploration via Identity Recognition~(AIR), which consists of two adversarial components: a classifier that recognizes agent identities from their trajectories, and an action selector that adaptively adjusts the mode and degree of exploration. We theoretically prove that AIR can facilitate both individual and collective exploration during training, and experiments also demonstrate the efficiency and effectiveness of AIR across various tasks.

AIR: Unifying Individual and Collective Exploration in Cooperative Multi-Agent Reinforcement Learning

Existing face forgery detection methods achieve promising performance when training and testing forgery data are from identical manipulation types, while they fail to generalize well to unseen samples. In this paper, we experimentally investigate and find that the poor generalization of the methods mainly arises from their overfitting on the known fake patterns. Excessively focused on seen fakes, those detectors fail to effectively learn image-intrinsic information and the distributional disparity between real and fake images. Then, to address this issue, we redefine fake learning as real-fake distributional disparity learning. We propose a novel deepfake detection framework learning distributional disparity based on the differentiated reconstruction on real and fake images for improved generalization. Specifically, distributional disparity learning on differentiated reconstruction of the real and fake images, enforces the model to learn image-invariant intrinsic representations. The reconstruction on real and fake images forces the decoders to learn the distribution of real and fake images, respectively. Moreover, to avoid the influence from the specificalization of the known fake patterns, we further propose the information interaction learning on the encoded intrinsic information and the pixel disparity between the input image and its reconstruction to distinguish face forgeries that are even unknown. Extensive experiments on large-scale benchmark datasets demonstrated the effectiveness of addressing the overfitting issue of the classification network, and verified the superior performance of our method.

FakeDiffer: Distributional Disparity Learning on Differentiated Reconstruction for Face Forgery Detection

Document Information Extraction (DIE) aims to extract structured information from Visually Rich Documents (VRDs). Previous full-training approaches have demonstrated strong performance but may struggle with generalization to unseen data. In contrast, training-free methods leverage powerful pre-trained models like Large Language Models (LLMs) to address various downstream tasks with only a few examples. Nonetheless, training-free methods for DIE encounter two primary challenges: (1) understanding the complex relationship between layout and textual elements in VRDs, and (2) providing accurate guidance to pre-trained models. To address these challenges, we propose Sample-centric In-context Learning (SAIL) for DIE. SAIL introduces a fine-grained entity-level textual similarity to facilitate in-depth text analysis by LLMs and incorporates layout similarity to enhance the analysis of layouts in VRDs. Additionally, SAIL formulates a unified In-Context Learning (ICL) prompt template for various sample-centric examples, enabling tailored prompts that deliver precise guidance to pre-trained models for each sample. Extensive experiments on FUNSD, CORD, and SROIE benchmarks with various base models (e.g., LLMs) indicate that our method outperforms training-free baselines, even closer to the full-training methods. The results show the superiority and generalization of our method.

SAIL: Sample-Centric In-Context Learning for Document Information Extraction

Multi-domain recommendation (MDR) aims to enhance recommendation performance across various domains. However, real-world recommender systems in online platforms often need to handle dozens or even hundreds of domains, far exceeding the capabilities of traditional MDR algorithms, which typically focus on fewer than five domains. Key challenges include a substantial increase in parameter count, high maintenance costs, and intricate knowledge transfer patterns across domains. Furthermore, minor domains often suffer from data sparsity, leading to inadequate training in classical methods. To address these issues, we propose Adaptive REcommendation for All Domains with counterfactual augmentation (AREAD). AREAD employs a hierarchical structure with a limited number of expert networks at several layers, to effectively capture domain knowledge at different granularities. To adaptively capture the knowledge transfer pattern across domains, we generate and iteratively prune a hierarchical expert network selection mask for each domain during training. Additionally, counterfactual assumptions are used to augment data in minor domains, supporting their iterative mask pruning. Our experiments on two public datasets, each encompassing over twenty domains, demonstrate AREAD's effectiveness, especially in data-sparse domains. The source code is available in the supplementary material.

One for Dozens: Adaptive REcommendation for All Domains with Counterfactual Augmentation

Graph Retrieval Augmented Generation (GRAG) is a novel paradigm that takes the naive RAG system a step further by integrating graph information, such as knowledge graph (KGs), into large-scale language models (LLMs) to mitigate hallucination. However, existing GRAG still encounter limitations: 1) simple paradigms usually fail with the complex problems due to the narrow and shallow correlations capture from KGs 2) methods of strong coupling with KGs tend to be high computation cost and time consuming if the graph is dense. In this paper, we propose the Fast Think-on-Graph (FastToG), an innovative paradigm for enabling LLMs to think "community by community" within KGs. To do this, FastToG employs  community detection for deeper correlation capture and two stages community pruning - coarse and fine pruning for faster retrieval. Furthermore, we also develop two Community-to-Text methods to convert the graph structure of communities into textual form for better understanding by LLMs. Experimental results on real-world datasets demonstrate the effectiveness of FastToG, showcasing higher accuracy, faster reasoning, and better explainability compared to baseline. Our code is open-source and available at https://xxxx.

Fast Think-on-Graph: Wider, Deeper and Faster Reasoning of Large Language Model on Knowledge Graph

Optimization Modulo Nonlinear Real Arithmetic, abbreviated as OMT(NRA), generally focuses on optimizing a given objective subject to quantifier-free Boolean combinations of primitive constraints, including Boolean variables, polynomial equations, and inequalities. It is widely applicable in areas like program verification, analysis, planning, and so on. The existing solver, OptiMathSAT, officially supporting OMT(NRA), employs an incomplete algorithm. We present a sound and complete algorithm, Optimization Cylindrical Algebraic Covering (OCAC), integrated within the Conflict-Driven Clause Learning (CDCL) framework, specifically tailored for OMT(NRA) problems. We establish the correctness and termination of CDCL(OCAC) and explore alternative approaches using cylindrical algebraic decomposition (CAD) and first-order formulations. Our work includes the development of the first complete OMT solver for NRA, demonstrating significant performance improvements. In benchmarks generated from SMT-LIB instances, our algorithm finds the optimum value in about 150\% more instances compared to the current leading solver, OptiMathSAT.

A Complete Algorithm for Optimization Modulo Nonlinear Real Arithmetic

As a long-term challenge and fundamental requirement in vision and language tasks, visual grounding aims to localize a target referred by a natural language query. The regional annotations form a superficial correlation between the subject of expression and some common visual entities, which hinder models from comprehending the linguistic content and structure. However, current one-stage methods struggle to uniformly model the visual and linguistic structure due to the structural gap between continuous image patches and discrete text tokens. In this paper, we propose a semi-structured reasoning framework for visual grounding to gradually comprehend the linguistic content and structure. Specifically, we devise a cross-modal content alignment module to effectively align unlabeled contextual information into a stable semantic space corrected by token-level prior knowledge obtained with CLIP. A multi-branch modulated localization module is also established to obtain modulation grounding by linguistic structure. Through a soft split mechanism, our method can destructure the expression into a fixed semi-structure (i.e., subject and context) while ensuring the completeness of linguistic content. Our method is thus capable of building a semi-structured reasoning system to effectively comprehend the linguistic content and structure by content alignment and structure modulated grounding. Experimental results on five widely-used datasets validate the performance improvements of our proposed method. Our code will be available soon.

Look Around Before Locating: Considering Content and Structure Information for Visual Grounding

Constrained Markov decision processes (CMDPs), in which the agent optimizes expected payoffs while keeping the expected cost below a given threshold, are the leading framework for safe sequential decision making under stochastic uncertainty. Among algorithms for planning and learning in CMDPs, methods based on Monte Carlo tree search (MCTS) have particular importance due to their efficiency and extendibility to more complex frameworks (such as partially observable settings and games). However, current MCTS-based methods for CMDPs either struggle with finding safe (i.e., constraint-satisfying) policies, or are too conservative and do not find valuable policies. We introduce Threshold UCT (T-UCT), an online MCTS-based algorithm for CMDP planning. Unlike previous MCTS-based CMDP planners, T-UCT explicitly estimates Pareto curves of cost-utility trade-offs throughout the search tree, using these together with a novel action selection and threshold update rule to seek safe and valuable policies. Our experiments demonstrate that our approach significantly outperforms state-of-the-art methods from the literature.

Threshold UCT: Cost-Constrained Monte Carlo Tree Search with Pareto Curves

Humans naturally rely on floor plans to navigate in unfamiliar environments because they are easy to access, consistently reliable, and rich in geometric detail. However, existing visual navigation settings neglect such informative prior knowledge, limiting the efficiency and accuracy. To eliminate this gap, we introduce a novel navigation task: Floor Plan Visual Navigation (FloNa), the first attempt to incorporate floor plan into the embodied visual navigation. Although the floor plan offers informative knowledge, two additional challenges arise: (1) how to map observed images and the floor plan sketch, given their different modalities, and (2) how to avoid collision with scene furniture that the floor plan does not depict. To address these issues, we propose FloDiff, a novel diffusion policy framework incorporating a localization module to facilitate the matching between the current observation and the floor plan. We further collect 20k navigation episodes from 117 scenes in the iGibson simulator to support the training and evaluation. The extensive experiments show the effectiveness and efficiency of our proposed framework in unfamiliar scenes using floor plan knowledge.

FloNa: Floor Plan Guided Embodied Visual Navigation

Collaborative Filtering (CF) based on graph neural networks (GNNs) has yielded immense success for recommendation systems by capturing high-order dependencies from implicit feedback. Recently, the outstanding text comprehension ability of the Large Language Models (LLMs) have shown promising potential to provide auxiliary semantics for collaborative representation. However, LLMs only rely on textual descriptions to identify the dependencies between entities. The semantic embedding it offered may not exhibit the representation consistency corresponding to the collaboration and co-occurrence relationships in CFs, resulting in degraded alignment. In this paper, we propose a novel method: Semantic Enhanced Heterogeneous Hypergraph Network (SEHHN), which aims to enrich entity representation with relation-guided semantics. To enhance the collaborative information, we design a graph autoencoder that aligns review semantics via bidirectional relations. To mine potential co-occurrence, we exploit an LLM-based item classifier that adaptively extracts commonalities in item features. Moreover, we design a heterogeneous hypergraph to empower collaborative filtering with diverse representations and relationships. Extensive experiments on three real-world datasets demonstrate that our proposed SEHHN outperforms existing SOTA methods and proves the effectiveness of each component.

Content not yet available

Association Pattern-enhanced Molecular Representation Learning

Downloads

Next from AAAI 2025

AIR: Unifying Individual and Collective Exploration in Cooperative Multi-Agent Reinforcement Learning

Stay up to date with the latest Underline news!

PRODUCT

COMPANY

RESOURCES

Content not yet available

Association Pattern-enhanced Molecular Representation Learning

.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 2025

AIR: Unifying Individual and Collective Exploration in Cooperative Multi-Agent Reinforcement Learning

Stay up to date with the latest Underline news!

PRODUCT

COMPANY

RESOURCES

Downloads