Singapore

With the rapid advancement of deep learning, drug target interaction (DTI) prediction has seen substantial performance enhancements. However, existing methodologies face a critical, yet unaddressed challenge, i.e., the $\textbf{Modality Reliability Gap}$. Such a gap arises from the unpredictable variance in the informativeness and reliability of 1D sequence versus 3D structural data across different drug-target pairs, critically limiting model robustness and domain generalization capabilities.
To overcome it, we introduce $\textbf{DrugCMF}$, a novel $\textbf{Drug}$-Target interaction prediction method via $\textbf{C}$onfidence-aware $\textbf{M}$ultimodal $\textbf{F}$usion framework designed specifically to bridge the Modality Reliability Gap. Specifically, the DrugCMF employs a four-stage approach: (1) it extracts rich features by utilizing four pre-trained models to obtain token-level embeddings from both 1D sequences and 3D structures. (2) it preserves modality informativeness by independently learning interaction patterns within each modality through a Token-level Interaction module. (3) it explicitly quantifies the reliability gap by employing a novel confidence estimation mechanism to dynamically learn weights for each modality. (4) it bridges the gap by using these confidence scores to guide a learnable cross-modal fusion module, adaptively fusing information from the most trustworthy source.
By methodically addressing the Modality Reliability Gap, DrugCMF significantly outperforms SOTA methods. Extensive experiments demonstrate its superior performance and robustness (Our Code is available in the supplementary materials).

AAAI 2026

Bridging the Modality Reliability Gap in Drug-Target Interaction Prediction via a Confidence-aware Multimodal Fusion Framework

ai for drug discovery

drug-target interaction

multimodal fusion

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We are pleased to announce the Fortieth AAAI Conference on Artificial Intelligence (AAAI-26), which will be held in Singapore EXPO from January 20 to January 27, 2026.

Recent studies have shown that unsupervised graph contrastive learning (GCL) is vulnerable to adversarial attacks. Automatic adversarial augmentation techniques are proposed to improve both the effectiveness and robustness of GCL. Existing methods typically regard unsupervised contrastive loss as the adversarial goal, essentially aiming to maximize inter-view instance-wise discrepancies between adversarial and original views. However, such attacks overlook intra-view neighborhood inconsistency, which hinders the robustness of GCL models against local neighborhood noises, resulting in performance degradation on low-homophily graphs. To tackle this issue, we propose a novel adversarial contrastive paradigm, named Edge self-aDversarial Augmentation for Graph Contrastive Learning (EDA-GCL). We theoretically establish that the adversarial objective of the intra-view neighborhood is equivalent to maximizing the discrepancy between bidirectional edge features. Hence, we build our adversarial framework based on edge self-adversarial learning. It generates pairwise adversarial augmentations from the original view by learning distinct neighborhood connectivity structures. The learned pairwise adversarial views are utilized for GCL model training in the minimization stage. Notably, this edge-level adversarial approach reduces the computational complexity to the level of the edge number. Experiments on various graph tasks and complex noise scenarios demonstrate the superiority and robustness of our EDA-GCL.

Edge Self-Adversarial Augmentation Enhances Graph Contrastive Learning Against Neighborhood Inconsistency

This paper proposes a two-stage text-to-floorplan generation framework that combines the reasoning capability of Large Language Models (LLMs) with the generative power of diffusion models. In the first stage, we leverage a Chain-of-Thought (CoT) prompting strategy to guide an LLM in generating an initial layout, Layout-Init, from natural language descriptions, which ensures a user-friendly and intuitive design process. However, Layout-Init may lack precise geometric alignment and fine-grained structural details due to the inherent limitations of LLMs. To address this, in the second stage we propose a Dual-Noise Prior-Preserved Diffusion (DNPP-Diffusion) model to refine Layout-Init into a final floorplan that better adheres to physical constraints and user requirements. By combining LLMs and a dedicated refining model, our approach is able to generate high-quality floorplans without requiring large-scale domain-specific training data. Experimental results demonstrate its advantages in comparison with state of the art methods, and validate its effectiveness in home design applications. Our code will be made publicly available.

HouseTune: Two-Stage Floorplan Generation with LLM Assistance

Multimodal sentiment analysis (MSA) aims to infer emotional states by effectively integrating textual, acoustic, and visual modalities. Despite notable progress, existing multimodal fusion methods often neglect modality-specific structural dependencies and semantic misalignment, limiting their quality, interpretability, and robustness. To address these challenges, we propose a novel framework called the Structural-Semantic Unifier (SSU), which systematically integrates modality-specific structural information and cross-modal semantic grounding for enhanced multimodal representations. Specifically, SSU dynamically constructs modality-specific graphs by leveraging linguistic syntax for text and a lightweight, text-guided attention mechanism for acoustic and visual modalities, thus capturing detailed intra-modal relationships and semantic interactions. We further introduce a semantic anchor, derived from global textual semantics, that serves as a cross-modal alignment hub, effectively harmonizing heterogeneous semantic spaces across modalities. Additionally, we develop a multi-view contrastive learning objective that promotes discriminability, semantic consistency, and structural coherence across intra- and inter-modal views. Extensive evaluations on two widely-used benchmark datasets, CMU-MOSI and CMU-MOSEI, demonstrate that SSU consistently achieves state-of-the-art performance while significantly reducing computational overhead compared to prior methods. Comprehensive qualitative analyses further validate SSU’s interpretability and its ability to capture nuanced emotional patterns through semantically-grounded interactions.

Structures Meet Semantics: Multimodal Fusion via Graph Contrastive Learning

Image cropping is crucial for enhancing the visual appeal and narrative impact of photographs, yet existing rule-based and data-driven approaches often lack diversity or require annotated training data. We introduce ProCrop, a retrieval-based method that leverages professional photography to guide cropping decisions. By fusing features from professional photographs with those of the query image, ProCrop learns from professional compositions, significantly boosting performance. Additionally, we present a large-scale dataset of 242K weakly-annotated images, generated by out-painting professional images and iteratively refining diverse crop proposals. This composition-aware dataset generation offers diverse high-quality crop proposals guided by aesthetic principles and becomes the largest publicly available dataset for image cropping. Extensive experiments show that ProCrop significantly outperforms existing methods in both supervised and weakly-supervised settings. Notably, when trained on the new dataset, our ProCrop surpasses previous weakly-supervised methods and even matches fully supervised approaches. Both the code and dataset will be made publicly available to advance research in image aesthetics and composition analysis.

ProCrop: Learning Aesthetic Image Cropping from Professional Compositions

3D scene graph generation is a pivotal task in scene understanding. Its performance is easy to be constrained by the limited availability of annotated data. Currently, the existing solutions on point cloud pre-training usually emphasize on object-centric representations while neglecting the predicate feature learning. This limitation significantly hinders their relational reasoning capabilities, as inter-object relationships are fundamentally governed by predicate features. To enhance 3D Scene Graphs Pre-training, this paper proposes a task-specific Multi-view Invariance Learning framework with Collaborative Cross-modal Regularization. 
In detail, the inherent horizontal-rotation invariance of 3D objects and their semantic relationships are leveraged to construct a self-supervised paradigm for triplet feature learning. Moreover, our framework harnesses the cross-modal prior knowledge from the vision-language model to regularize model optimization. It could further achieve the semantic discrimination via unsupervised deep clustering. To resolve the knowledge discrepancies arising from the pre-trained model in fine-tuning, a predicate adapter equipped with knowledge filtering gate is devised to selectively aggregate the predicate features of pre-trained model. Extensive experiments demonstrate that our framework is effective in boosting 3D scene graph generation performance, surpassing state-of-the-art ones.

Multi-view Invariance Learning for 3D Scene Graph Pre-training via Collaborative Cross-Modal Regularization

Effective coordination in Multi-Agent Reinforcement Learning (MARL) is particularly challenging under partial observability, where agents must reason about potential collaborators using only local information. Existing methods fall into two categories: communication-based approaches that enable message exchange but often fix or misidentify who the collaborators are, and role-based approaches that encourage specialization based on behavioral similarity. However, both lines of work overlook the task‑induced cooperative dependencies that decide which agents should collaborate, leading to miscommunication or role misassignment under partial observability. We introduce GRDC (Graph‑driven Role Discovery and Communication), a unified framework that approximates these dependencies by dynamically constructing local interaction graphs from trajectory embeddings, then uses these graphs to infer roles via prototype matching and to restrict communication to intra‑role agents with attention-based aggregation. Beyond role inference and communication, GRDC maximizes role entropy, decorrelates prototypes, and dynamically prunes redundant ones to obtain structured yet compact role specialization. Experimental results on Predator Prey, Cooperative Navigation, and SMACv2 demonstrate that GRDC consistently outperforms state-of-the-art communication- and role-based baselines, improving coordination efficiency and training stability across tasks.

GRDC: A Unified Graph-Driven Framework for Role Discovery and Communication in Multi-Agent Reinforcement Learning

Despite recent advances in the reasoning capabilities of Large Language Models (LLMs), improving the reasoning ability of Small Language Models (SLMs, e.g., up to 1.5B parameters) remains challenging. A key obstacle lies in the complexity and variability of natural language: essentially equivalent problems often appear in diverse surface forms, often obscured by redundant or distracting details. This imposes a dual burden on SLMs: they must first extract the core problem from complex linguistic input, and then perform reasoning based on that understanding. The resulting vast and noisy problem space hinders optimization, particularly for models with limited capacity. To address this, we propose a new framework that decouples understanding from reasoning by mapping natural language problems into a canonical problem space-a semantically simplified yet expressive domain. This enables SLMs to focus on reasoning over standardized inputs, free from linguistic variability. Within this framework, we introduce DURIT (Decoupled Understanding from Reasoning via Iterative Training), a three-step algorithm that iteratively: (1) mapping natural language problems via reinforcement learning, (2) aligns reasoning trajectories through self-distillation, and (3) trains reasoning policies in the problem space. The mapper and reasoner are co-trained in an alternating loop throughout this process. Experiments show that DURIT substantially improves SLMs' performance on both in-domain and out-of-domain mathematical and logical reasoning tasks. Beyond improving reasoning capabilities, DURIT also improves the robustness of reasoning, validating decoupling understanding from reasoning as an effective strategy for strengthening SLMs.

Decoupling Understanding from Reasoning via Problem Space Mapping for Small-Scale Model Reasoning

Generative reasoning with large language models (LLMs) often involves long decoding sequences, leading to substantial memory and latency overheads from accumulating key-value (KV) caches. While existing KV compression methods primarily focus on reducing prefill memory from long input sequences, they fall short in addressing the dynamic and layer-sensitive nature of long-form generation, which is central to reasoning tasks. We propose Lethe, a dynamic KV cache management framework that introduces adaptivity along both the spatial and temporal dimensions of decoding. Along the spatial dimension, Lethe performs layerwise sparsity-aware allocation, assigning token pruning budgets to each transformer layer based on estimated attention redundancy. Along the temporal dimension, Lethe conducts multi-round token pruning during generation, driven by a Recency-Aware Selective Retention (RASR) mechanism. RASR extends traditional recency-based heuristics by also considering token relevance derived from evolving attention patterns, enabling informed decisions about which tokens to retain or evict. Empirical results demonstrate that Lethe achieves a favorable balance between efficiency and generation quality across diverse models and tasks, increases throughput by up to 2.56×.

Lethe: Layer- and Time-Adaptive KV Cache Pruning for Reasoning-Intensive LLM Serving

Change captioning aims to describe changes between a pair of images. However, existing works rely on visual features alone, which often fail to capture subtle but meaningful changes because they lack the ability to represent explicitly structured information such as object relationships and compositional semantics. To alleviate this, we present CORTEX (COmpositional Reasoning-aware TEXt-guided), a novel framework that integrates complementary textual cues to enhance change understanding. In addition to capturing cues from pixel-level differences, CORTEX utilizes scene-level textual knowledge provided by Vision Language Models (VLMs) to extract richer image text signals that reveal underlying compositional reasoning. CORTEX consists of three key modules: (i) an Image-level Change Detector that identifies low-level visual differences between paired images, (ii) a Reasoning-aware Text Extraction (RTE) module that use VLMs to generate compositional reasoning descriptions implicit in visual features, and (iii) an Image-Text Dual Alignment (ITDA) module that aligns visual and textual features for fine-grained relational reasoning. This enables CORTEX to reason over visual and textual features and capture changes that are otherwise ambiguous in visual features alone.

Leveraging Textual Compositional Reasoning for Robust Change Captioning

The explosive growth of artificial intelligence is exponentially escalating computational demand, inflating data-centre energy use and carbon emissions, and spurring rapid deployment of green data centres to relieve resource and environmental stress. Achieving sub-minute orchestration of renewables, smart grids, storage, and thermo-fluid loads, while minimising PUE and lifecycle carbon intensity, hinges on accurate load forecasting. Existing rule-based or thermodynamic methods are subjective and costly. Although typical deep time-series networks perform well on large-scale datasets, fail in cold-start, fragmented, or drifting environments typical of nascent green data centres. We introduce HyperLoad, a cross-modal framework that exploits large-scale pre-trained language models (LLMs) to overcome data scarcity. In the alignment stage, textual priors and time-series attributes are mapped to a common latent space, maximizing prior-knowledge utility. In the modeling stage, domain-aligned priors are injected through adaptive prefix tuning, enabling rapid scenario adaptation, while a global interactive self-attention module captures cross-device temporal dependencies. The public GreenData dataset is released for benchmarking. Under both data-sufficient and data-scarce regimes, HyperLoad consistently surpasses state-of-the-art baselines, demonstrating its practicality for sustainable data-centre management.

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