Singapore

Protein-Ligand Affinity (PLA) prediction quantifies interaction strength to guide rational drug design. Existing approaches typically analyze protein-ligand interaction at a single granularity and overlook their tightly coupled relationships in both structure and functionality, consequently yielding suboptimal representations, leading to significant performance drops in real-world scenarios. To address this problem, we propose PLA-MGRA, a minimalist and effective PLA prediction framework. Specifically, PLA-MGRA captures both fine-grained atomic details and coarse-grained functional semantics within the 3D structure of protein–ligand complexes, through multi-granularity learning. To further parse the coupled protein–ligand relationships, we design relation-aware learning for enhancing binding nature of representations. Extensive experiments demonstrate our method achieves state-of-the-art performance on multiple protein–ligand affinity prediction benchmarks, while also offering generalizability and interpretability.

AAAI 2026

PLA-MGRA: Multi-Granularity and Relation-Aware Learning for Efficient and Generalizable Protein-Ligand Binding Affinity Prediction

application domains (app) machine learning (ml) data mining & knowledge management (dmkm)

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.

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-26 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.<br><br>

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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.

poster

Continual Generalized Category Discovery (C-GCD) requires identifying novel classes from unlabeled data while retaining knowledge of known classes over time. Existing methods typically update classifier weights dynamically, resulting in forgetting and inconsistent feature alignment. We propose GOAL, a unified framework that introduces a fixed Equiangular Tight Frame (ETF) classifier to impose a consistent geometric structure throughout learning. GOAL conducts supervised alignment for labeled samples and confidence-guided alignment for novel samples, enabling stable integration of new classes without disrupting old ones. Experiments on four benchmarks show that GOAL outperforms the prior method Happy, reducing forgetting by 16.1% and boosting novel class discovery by 3.2%, establishing a strong solution for long-horizon continual discovery.

GOAL: Geometrically Optimal Alignment for Continual Generalized Category Discovery

Robust signal enhancement under nonstationary and low SNR conditions remains challenging, as methods based on the short-time Fourier transform (STFT) with fixed resolution struggle to represent complex and time–frequency structures. While leveraging the fractional domain as an auxiliary view offers flexibility in modeling time-frequency structures, existing methods typically adopt fixed transform orders and overlook alignment between views, hindering effective integration of complementary representations and leaving frequency domain misalignment unresolved. Therefore, we propose FracFusion, a novel framework that integrates a learnable short time fractional Fourier Transform (STFrFT) module to generate dynamic auxiliary views, combined with two stage alignment-aware fusion modules: Pearson Channel Fusion for correlation-guided consistency and Efficient Align Fusion for fine-grained, frequency aligned interaction. Experiments on speech and EM datasets show that FracFusion consistently outperforms state-of-the-art baselines across diverse noise levels and signal types, demonstrating robust adaptability across domains.

Signal Enhancement via Multi-view Dynamic Representation and Alignment-aware Fusion

Diffusion models have become a leading class of generative models, especially conditional ones that support prompt-driven image synthesis. While recent research emphasizes the pivotal role of noise seeds in enhancing text-image alignment and generating human-preferred outputs, current approaches predominantly rely on random Gaussian noise or heuristic local adjustments, lacking a comprehensive global optimization framework. To bridge this gap, we propose Seed Optimization based on Evolution (SOE), a novel hybrid approach integrating a global search mechanism—an evolutionary algorithm coupled with multi-scale random sampling, guided by a dual-seed evaluation framework combining CLIP-based text-image alignment scores and ImageReward-based human-preference rewards—and a local refinement strategy that employs inversion techniques to inject conditional information into noise seeds. This local optimization leverages the diffusion inversion process to encode prompt semantics into noise.
Extensive experiments across various diffusion models validate the effectiveness and generalizability of SOE in optimizing noise seeds.

Dual-Seed Evolutionary Algorithm for Noise Optimization in Diffusion Models

Radiology report generation from longitudinal medical data is critical for assessing disease progression and automating diagnostic workflows. While recent methods incorporate longitudinal information, they primarily rely on multimodal feature fusion, with limited capacity for explicit disease evolution modeling and temporal reasoning. To address this, we propose MARE, an end-to-end framework that formulates longitudinal radiology report generation as a multimodal analogical reasoning task. Inspired by the Abduction–Mapping–Induction paradigm, MARE models latent relational structures underlying disease evolution by aligning lesion-level visual features across time and mapping them to the textual domain for temporally coherent and clinically meaningful report generation. To mitigate the spatial misalignment caused by patient positioning or imaging variation, we introduce an Adaptive Region Alignment (ARA) module for robust temporal correspondence. Additionally, we design Dual Evolution Consistency (DEC) losses to regularize analogical reasoning by enforcing temporal coherence in both visual and textual evolution paths. Extensive experiments on the Longitudinal-MIMIC dataset demonstrate that MARE significantly outperforms state-of-the-art baselines across both natural language generation and clinical effectiveness metrics, highlighting the value of structured analogical reasoning for disease evolution-aware report generation.
Code will be released upon publication.

MARE: Multimodal Analogical Reasoning for Disease Evolution-Aware Radiology Report Generation

Long-context inference for Large Language Models (LLMs) is heavily limited by high computational demands.
While several existing methods optimize attention computation, they still process the full set of hidden states at each layer, limiting overall efficiency.
In this work, we propose SlimInfer, an innovative framework that aims to accelerate inference by directly pruning less critical prompt tokens during the forward pass.
Our key insight is an *information diffusion phenomenon*: As information from critical tokens propagates through layers, it becomes distributed across the entire sequence. This diffusion process suggests that LLMs can maintain their semantic integrity when excessive tokens, even including these critical ones, are pruned in hidden states.
Motivated by this, SlimInfer introduces a dynamic fine-grained pruning mechanism that accurately removes redundant tokens of hidden state at intermediate layers. This layer-wise pruning naturally enables an asynchronous KV cache manager that prefetches required token blocks without complex predictors, reducing both memory usage and I/O costs.
Extensive experiments show that SlimInfer can achieve up to $\mathbf{2.53\times}$ time-to-first-token (TTFT) speedup and $\mathbf{1.88\times}$ end-to-end latency reduction for LLaMA3.1-8B-Instruct on a single RTX 4090, without sacrificing performance on LongBench.

SlimInfer: Accelerating Long-Context LLM Inference via Dynamic Token Pruning

Egocentric gaze prediction serves as a critical indicator for decoding human visual attention and cognitive processes, but its inherently limited field of view creates prediction challenges. Although exo-view data provides supplementary contextual information, it exhibits significant spatial and semantic gaps. Existing methods focus solely on isolated feature encoding in single-view paradigms, neglecting cross-view gaze correlations. To make up for this gap, we make the first exploration of cross-view gaze relationship for egocentric gaze prediction, and propose Ego-PMOVE, a novel Prompt-aware Mixture of View Experts network. Unlike prior cross-view studies that forcibly align cross-view features thereby introducing inference noise, we leverage the popular Mixture-of-Experts (MoE) and a set of flexible prompts to disentangle features from different views into three parallel experts: a view-shared expert directly modeling common semantic relationships, a view-discrepancy expert adaptively adjusting the spatial position, scale and shifts based on different view-specific features, and an egocentric expert extracting independent features to compensate for the case of missing exocentric data. To balance these experts, we further design a soft router to dynamically weight them for mining useful information while suppressing noise. A view-query gaze decoder then generates view-specific gaze attention maps, jointly optimized by gaze-heamap and cross-view contrastive loss that regularize both shared and divergent features for accurate gaze prediction. Extensive experiments across the multi-view EgoMe dataset and single-view Ego4D and EGTEA Gaze++ datasets demonstrate the effectiveness and generalizability of our approach. Our code will be released soon.

Ego-PMOVE: Prompt-aware Mixture of View Experts Network for Egocentric Gaze Prediction

Spiking Neural Networks (SNNs) offer a promising direction for energy-efficient and brain-inspired computing, yet their vulnerability to adversarial perturbations remains poorly understood. In this work, we revisit the adversarial robustness of SNNs through the lens of temporal ensembling, treating the network as a collection of evolving sub-networks across discrete timesteps. This formulation uncovers two critical but underexplored challenges—the fragility of individual temporal sub-networks and the tendency for adversarial vulnerabilities to transfer across time. To overcome these limitations, we propose Robust Temporal self-Ensemble (RTE), a training framework that improves the robustness of each sub-network while reducing the temporal transferability of adversarial perturbations. RTE integrates both objectives into a unified loss and employs a stochastic sampling strategy for efficient optimization. Extensive experiments across multiple benchmarks demonstrate that RTE consistently outperforms existing training methods in robust-accuracy trade-off. Additional analyses reveal that RTE reshapes the internal robustness landscape of SNNs, leading to more resilient and temporally diversified decision boundaries. Our study highlights the importance of temporal structure in adversarial learning and offers a principled foundation for building robust spiking models.

Boosting the Robustness-Accuracy Trade-off of SNNs by Robust Temporal Self-Ensemble

Point-based geometric representations such as point clouds and Gaussian Splatting are fundamental for 3D understanding. However, the inherent irregularity and high-dimensional nature of point structures present significant challenges for direct 3D learning approaches, which often struggle with scalability and achieve suboptimal performance due to sparse data distributions. In contrast, 2D learning paradigms benefit from well-established architectures with superior optimization stability and efficiency. To bridge this gap, we propose Maniflat3D, a unified framework that systematically transforms volumetric point-based geometries into structured 2D representations through a two-stage process: a multilayer Ball-Pivoting reconstruction with adaptive density control, followed by Scalable Locally Injective Mapping (SLIM) to produce distortion-minimized, bijective UV parameterizations.
Our approach explicitly encodes both geometric and attribute information into the flattened domain, enabling conventional 2D neural networks to effectively learn from complex 3D structures such as Gaussian Splatting. Experiments on the ShapeSplat dataset demonstrate that Maniflat3D achieves comparable performance while reducing parameter count by 90\% compared to native 3D baselines, and simultaneously attains 21× compression ratio through neural encoding. These results establish a new paradigm for efficient geometric understanding, demonstrating successful transfer of planar learning advantages to challenging 3D manifold problems through dimensional reduction.

Maniflat3D: Learning 3D Geometry Through Planar Representations from Multi-Layer Unwrapping

The goal of inductive logic programming (ILP) is to find a set of logical rules that generalises training examples and background knowledge. We introduce an ILP approach that identifies pointless rules. A rule is pointless if it contains a logically redundant literal or cannot discriminate against negative examples. We show that ignoring pointless rules allows an ILP system to efficiently and soundly prune the hypothesis space. Our experiments on multiple domains, including visual reasoning and game playing, show that our approach can reduce learning times by 99% whilst maintaining predictive accuracies.

Efficient Rule Induction by Ignoring Pointless Rules

Motion estimation in degraded scenes has long been a significant challenge, primarily attributed to substantial scene variations and insufficient training data. Existing approaches typically address this limitation by incorporating additional training strategies or modifying network architectures within conventional frameworks. However, these solutions not only require cumbersome training procedures or additional modal inputs, but also lack generalization capabilities. To address this problem, we propose a unified optical flow estimation framework specifically designed for degraded scenes. In this work, we employ large-scale pre-trained optical flow foundation models as both teacher and student networks. Our objective is to compensate for feature incompleteness during image degradation through pre-trained large models. Subsequently, we leverage supervised signals for fine-tuning and introduce an intra-inter frame distillation method to enable the student network to adapt to diverse cross-domain scenarios. Our proposed methodology provides deeper insights into learning style-invariant features from these learnable fine-tuning layers. Extensive experiments demonstrate that our approach achieves superior generalization performance and state-of-the-art results in degraded scenes (including low-light, rain, fog and other conditions) while requiring minimal training resources.

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GOAL: Geometrically Optimal Alignment for Continual Generalized Category Discovery

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Next from AAAI 2026

GOAL: Geometrically Optimal Alignment for Continual Generalized Category Discovery

Similar lecture

S²Drug: Bridging Protein Sequence and 3D Structure in Contrastive Representation Learning for Virtual Screening

Stay up to date with the latest Underline news!

PRESENTATIONS

CONFERENCES

COMPANY

RESOURCES

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