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Molecular dynamics (MD) has long been the \emph{de facto} choice for simulating intricate physical systems from first principles. Recent efforts utilize the implicit neural representation (INR) to directly learn surface point clouds&#39; signed distance function (SDF) with promising outcomes. However, INR&#39;s temporal generalization to unexplored molecular systems remains limited, which poses a significant barrier to applying INR to a broader range of real-world scenarios. This study introduces MoE-DSR, an enhanced version of dynamic surface representations (DSR) that effectively integrates the mixture-of-experts (MoE) strategy. Specifically, the router employs a novel geometric surface cloud network to extract the structural information from the initial static protein conformation as the prior knowledge. Meanwhile, experts compromising a team of equivariant implicit neural networks (E-INNs), each responsible for distinct protein families, ensure precise SDF estimation across varied protein data landscapes. We showcase the ability of MoE-DSR to model dynamic protein surface shapes using ensembles from ATLAS, the largest available protein MD simulations database. Extensive experiments validate its effectiveness in analyzing complex molecular systems across continuous space and time domains.

AAAI 2025

Generalized Implicit Neural Representations for Dynamic Molecular Surface Modeling

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.

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AAAI 2026

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.

Molecular dynamics (MD) has long been the \emph{de facto} choice for simulating intricate physical systems from first principles. Recent efforts utilize the implicit neural representation (INR) to directly learn surface point clouds' signed distance function (SDF) with promising outcomes. However, INR's temporal generalization to unexplored molecular systems remains limited, which poses a significant barrier to applying INR to a broader range of real-world scenarios. This study introduces MoE-DSR, an enhanced version of dynamic surface representations (DSR) that effectively integrates the mixture-of-experts (MoE) strategy. Specifically, the router employs a novel geometric surface cloud network to extract the structural information from the initial static protein conformation as the prior knowledge. Meanwhile, experts compromising a team of equivariant implicit neural networks (E-INNs), each responsible for distinct protein families, ensure precise SDF estimation across varied protein data landscapes. We showcase the ability of MoE-DSR to model dynamic protein surface shapes using ensembles from ATLAS, the largest available protein MD simulations database. Extensive experiments validate its effectiveness in analyzing complex molecular systems across continuous space and time domains.

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.



Compared to conventional long-tail learning, which focuses on addressing class-wise imbalances, generalized long-tail (GLT) learning considers that samples within each class still conform to long-tailed distributions due to varying attributes, known as attribute imbalance. In the presence of such imbalance, the assumption of equivalence between the class-conditional probability densities of the training and testing sets is no longer tenable. Existing GLT approaches typically employ regularization techniques to avoid directly modeling the class-conditional probability density (CCPD) ratio between training and test data, leading to suboptimal performance. This study aims to directly estimate this ratio, for which a novel class-attribute aware logit-adjusted (CALA) loss incorporating both the CCPD ratio and the class priors is presented. Two new GLT learning methods, named Heuristic-CALA and Meta-CALA, are then proposed, which estimate the CCPD ratio in the CALA loss by leveraging the neighborhood information of samples. Extensive experiments across diverse scenarios susceptible to class and attribute imbalances showcase the state-of-the-art performance of Meta-CALA. Furthermore, while Heuristic-CALA exhibits inferior performance compared to Meta-CALA, it incurs only negligible additional training time compared to the Cross-Entropy loss, yet surpasses existing methods by a significant margin.

Class and Attribute-Aware Logit Adjustment for Generalized Long-Tail Learning

We introduce RealPortrait,  a framework based on Diffusion Transformers (DiT), designed to generate highly expressive and visually appealing portrait animations. Given a static portrait image, our method can transfer complex facial expressions and head pose movements extracted from a driving video onto the portrait, transforming it into a lifelike video.
Specifically, we exploit the robust spatial-temporal modeling capabilities of DiT, enabling the generation of portrait videos that maintain high-fidelity visual details and ensure temporal coherence. In contrast to conventional image-to-video generation frameworks that necessitate a separate reference network, we incorporate an efficient reference attention within the DiT backbone, thereby obviating the computational overhead and achieving superior reference appearance preservation.
Concurrently, we integrate a parallel ControlNet to precisely regulate intricate facial expressions and head poses. Diverging from prior methods that utilize explicit sparse motion representations, such as facial landmarks or 3DMM coefficients, we adopt a dense implicit motion representation as the control guidance. This implicit motion representation excels in capturing nuanced emotional facial expressions and subtle non-rigid dynamics of the lips.
To further enhance the generalization capability of the model, we augment the training dataset by incorporating a substantial volume of facial image data through random crop augmentation. This strategy ensures the model's robustness across a wide variety of facial appearances and expressions.
Empirical evaluations demonstrate that RealPortrait excels in generating portrait animations with hyper-realistic quality and exceptional temporal coherence in appearance retention. The framework effectively mitigates the uncanny valley effect, significantly narrowing the disparity between synthetic and real portrait animations.

RealPortrait: Realistic Portrait Animation with Diffusion Transformers

Golog is an expressive high-level agent language that includes nondeterministic operators which allow to leave some of the decisions to be made only at execution time. This so-called program realization is typically implemented by means of search, or in an incremental online fashion. In this paper, we consider the more realistic case where parts of the non-determinism are under the control of the environment. Program realization then becomes a synthesis problem, where a successful realization executes the program and satisfies the temporal goal for all possible environment actions. We consider Golog programs in combination with an expressive class of first-order action theories that allow for an unbounded number of objects and non-local effects, together with a temporal goal specified in a first-order extension of LTLf. We solve the synthesis problem by constructing a game arena that captures all possible executions of the program while tracking the satisfaction of the temporal goal and then solving the resulting two-player game. We evaluate the approach in two domains, showing the general feasibility of the approach.

LTLf Synthesis on First-Order Agent Programs in Nondeterministic Environments

This paper investigates a challenging problem of zero-shot learning in the multi-label scenario (MLZSL), wherein the model is trained to recognize multiple unseen classes within a sample (e.g., an image) based on seen classes and auxiliary knowledge, e.g., semantic information. Existing methods usually resort to analyzing the relationship of various seen classes residing in a sample from the dimension of spatial or semantic characteristics and transferring the learned model to unseen ones. However, they neglect the integrity of local and global features. Although the use of the attention structure will accurately locate local features, especially objects, it will significantly lose its integrity, and the relationship between classes will also be affected. Rough processing of global features will also directly affect comprehensiveness. This neglect will make the model lose its grasp of the main components of the image. Relying only on the local existence of seen classes during the inference stage introduces unavoidable bias. In this paper, we propose a novel and comprehensive visual-semantic framework for MLZSL, dubbed Epsilon, to fully make use of such properties and enable a more accurate and robust visual-semantic projection. In terms of spatial information, we achieve effective refinement by group aggregating image features into several semantic prompts. It can aggregate semantic information rather than class information, preserving the correlation between semantics. In terms of global semantics, we use global forward propagation to collect as much information as possible to ensure that semantics are not omitted. Experiments on large-scale MLZSL benchmark datasets NUS-Wide and Open-Images-v4 demonstrate that the proposed Epsilon outperforms other state-of-the-art methods with large margins.

Epsilon: Exploring Comprehensive Visual-Semantic Projection for Multi-Label Zero-Shot Learning

Dynamic Vision Sensors (DVS) capture event data with high temporal resolution and low power consumption, presenting a more efficient solution for visual processing in dynamic and real-time scenarios compared to conventional video capture methods. Event data augmentation serve as an essential method for overcoming the limitation of scale and diversity in event datasets.   Our comparative experiments demonstrate that the two factors, spatial integrity and temporal continuity, can significantly affect the capacity of event data augmentation, which are guarantee for maintaining the sparsity and high dynamic range characteristics unique to event data. However, existing augmentation methods often neglect the preservation of spatial integrity and temporal continuity. To address this, we developed a novel event data augmentation strategy EventZoom, which employs a temporal progressive strategy, embedding transformed samples into the original samples through progressive scaling and shifting. The scaling process avoids the spatial information loss associated with cropping, while the progressive strategy prevents interruptions or abrupt changes in temporal information. We validated EventZoom across various supervised learning frameworks.  The experimental results show that EventZoom consistently outperforms existing event data augmentation methods with SOTA performance. For the first time, we have concurrently employed Semi-supervised and Unsupervised learning to verify feasibility on event augmentation algorithms, demonstrating the applicability and effectiveness of EventZoom as a powerful event-based data augmentation tool in handling real-world scenes with high dynamics and variability environments.

EventZoom: A Progressive Approach to Event-Based Data Augmentation for Enhanced Neuromorphic Vision

There are two crucial aspects of reliable autonomous driving systems: the reasoning behind decision-making and the precision of environmental perception. This paper introduces DME-Driver, a new autonomous driving system that enhances performance and robustness by fully leveraging the two crucial aspects. This system comprises two main models. The first, the Decision Maker, is responsible for providing logical driving instructions. The second, the Executor, receives these instructions and generates precise control signals for the vehicles. To ensure explainable and reliable driving decisions, we build the Decision-Maker based on a large vision language model. This model follows the logic employed by experienced human drivers and simulates making decisions in a safe and reasonable manner. On the other hand, the generation of accurate control signals relies on precise and detailed environmental perception, where 3D scene perception models excel. Therefore, a planning-oriented perception model is employed as the Executor. It translates the logical decisions made by the Decision-Maker into accurate control signals for the self-driving cars. To effectively train the proposed system, a new dataset named Human-driver Behavior and Decision-making (HBD) dataset has been collected. This dataset encompasses a diverse range of human driver behaviors and their underlying motivations. By leveraging this dataset, our system achieves high-precision planning accuracy through a logical thinking process.

DME-Driver: Integrating Human Decision Logic and 3D Scene Perception in Autonomous Driving

Shadow is a phenomenon that degenerates the image quality and decreases the performance of downstream vision algorithms. Despite that current image shadow removal methods have achieved promising progress, many of them require an externally obtained shadow mask as a necessary part of the input data, which not only introduces additional workload but also leads to degenerated performance near the shadow boundary due to the inaccuracy of the mask. Some of them do not require the shadow mask, however, they need to simultaneously consider the restoration of the brightness and color information along with the preservation of the texture and structure information inside the shadow region without external clues, which poses highly ill-posedness and makes the results prone to artifacts. In this paper, we propose **Pol-ShaRe**, the first **Pol**arization-guided image **Sha**dow **Re**moval solution, to remove shadow in a mask-free manner with fewer artifacts. Specifically, it consists of a two-stage pipeline to relieve the ill-posedness and a neural network tailored to the pipeline to suppress the artifacts. Experimental results show that our Pol-ShaRe achieves state-of-the-art performance on both synthetic and real-world images.

Polarization Guided Mask-Free Shadow Removal

Drug response prediction (DRP) is a longstanding challenge in modern oncology that underpins personalized treatment. Early DRP methods, trained on label-rich cell line samples, suffer from performance degradation when applied to label-scarce patient samples due to the distribution shift. Recently, a few transfer learning efforts have addressed this issue by aligning cell line (source domain) and patient (target domain) data via unsupervised domain adaptation (UDA). However, these efforts often treat each drug's response prediction as an isolated task, requiring model retraining when the drug changes; and focus only on aligning data distributions as a whole, neglecting the category (e.g., different cancers or tissues) confusion problem. To address these limitations, we propose a knowledge-guided domain adaptation model to transfer the DRP from cell lines to patients, named TransDRP. Specifically, TransDRP operates in two phases: pre-training and adaptation. In the first phase, we pre-train a multi-label graph neural network using molecular knowledge, to simultaneously predict responses for various drugs and capture their interdependencies. In the second phase, we implement a global-local domain adversarial strategy with clinical knowledge, to encourage representation alignment within same cancer categories and separation among different cancer categories across domains. Extensive experiments demonstrate that TransDRP outperforms state-of-the-art UDA methods in both transfer efficiency and precision for the patient DRP.

Knowledge-guided domain adaptation model for transferring drug response prediction from cell lines to patients

Model counting is a fundamental task that involves determining the number of satisfying assignments to a logical formula, typically in conjunctive normal form (CNF). While CNF model counting has received extensive attention over recent decades, interest in Pseudo-Boolean (PB) model counting is emerging partly due to the greater flexibility of PB formulas. As such, we observed feature gaps in existing PB counters such as a lack of support for projected and incremental settings, which could hinder adoption.

In this work, our main contribution is the introduction of the PB model counter PI-PBC, the first exact PB model counter with support for projected and incremental model counting. Our counter, PI-PBC, uses our Least Occurrence Weighted Min Degree (LOW-MD) computation ordering heuristic to support projected model counting and a cache mechanism to enable incremental model counting. In our evaluations, PI-PBC completed at least 1.40x the number of benchmarks of competing methods for projected model counting and at least 1.18x of competing methods in incremental model counting.

Towards Projected and Incremental Pseudo-Boolean Model Counting

Large vision-language models show tremendous potential in understanding visual information through human languages. However, they are prone to suffer from object hallucination, i.e., the generated image descriptions contain objects that do not exist in the image. In this paper, we reveal that object hallucination can be attributed to overconfidence in irrelevant visual features when soft visual tokens map to the LLM's word embedding space. Specifically, by figuring out the semantic similarity between visual tokens and LLM's word embedding, we observe that the smoothness of similarity distribution strongly correlates with the emergence of object hallucinations. To mitigate hallucinations, we propose using the Variational Information Bottleneck (VIB) to alleviate overconfidence by introducing stochastic noise, facilitating the constraining of irrelevant information. Furthermore, we propose an entropy-based noise-controlling strategy to enable the injected noise to be adaptively constrained regarding the smoothness of the similarity distribution. We adapt the proposed AdaVIB across distinct model architectures. Experimental results demonstrate that the proposed AdaVIB mitigates object hallucinations by effectively alleviating the overconfidence in irrelevant visual features, with consistent improvements on two object hallucination benchmarks.

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