Canada

The generation of energetically optimal 3D molecular conformers is crucial in cheminformatics and drug discovery. While deep generative models have been utilized for direct generation in Euclidean space, this approach encounters challenges, including the complexity of navigating a vast search space. Recent generative models that implement simplifications to circumvent these challenges have achieved state-of-the-art results, but this simplified approach unavoidably creates a gap between the generated conformers and the ground-truth conformational landscape. To bridge this gap, we introduce DiSCO: Diffusion Schrödinger Bridge for Molecular Conformer Optimization, a novel diffusion framework that enables direct learning of nonlinear diffusion processes in prior-constrained Euclidean space for the optimization of 3D molecular conformers. Through the incorporation of an SE(3)-equivariant Schrödinger bridge, we establish the roto-translational equivariance of the generated conformers. Our framework is model-agnostic and offers an easily implementable solution for the post hoc optimization of conformers produced by any generation method. Through comprehensive evaluations and analyses, we establish the strengths of our framework, substantiating the application of the Schrödinger bridge for molecular conformer optimization. First, our approach consistently outperforms four baseline approaches, producing conformers with higher diversity and improved quality. Then, we show that the intermediate conformers generated during our diffusion process exhibit valid and chemically meaningful characteristics. We also demonstrate the robustness of our method when starting from conformers of diverse quality, including those unseen during training. Lastly, we show that the precise generation of low-energy conformers via our framework helps in enhancing the downstream prediction of molecular properties. The code is available at https://github.com/Danyeong-Lee/DiSCO.

AAAI 2024

DiSCO: Diffusion Schrödinger Bridge for Molecular Conformer Optimization

molecular conformer

cheminformatics

diffusion model

deep generative model

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.

technical paper

We are pleased to announce the Thirty-Eighth AAAI Conference on Artificial Intelligence (AAAI-24), which will be held in Vancouver, British Columbia at the Vancouver Convention Centre – West Building from 20-27 February, 2024.

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-24 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.

We expect for AAAI-24 to be an in-person conference – one author of all accepted papers will be expected to present work in person unless there are exceptional circumstances that prevent this.

In order to access the AAAI-24 event page you need to register [here](https://aaai.org/aaai-conference/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. 

Proximal Policy Optimization (PPO), a popular on-policy deep reinforcement learning method, employs a stochastic policy for exploration. In this paper, we propose a colored noise-based stochastic policy variant of PPO. Previous research highlighted the importance of temporal correlation in action noise for effective exploration in off-policy reinforcement learning. Building on this, we investigate whether correlated noise can also enhance exploration in on-policy methods like PPO. We discovered that correlated noise for action selection improves learning performance and outperforms the currently popular uncorrelated white noise approach in on-policy methods. Unlike off-policy learning, where pink noise was found to be highly effective, we found that a colored noise, intermediate between white and pink, performed best for on-policy learning in PPO. We examined the impact of varying the amount of data collected for each update by modifying the number of parallel simulation environments for data collection and observed that with a larger number of parallel environments, more strongly correlated noise is beneficial. Due to the significant impact and ease of implementation, we recommend switching to correlated noise as the default noise source in PPO.

Colored Noise in PPO: Improved Exploration and Performance through Correlated Action Sampling

The utilization of multi-modal sensor data in visual place recognition (VPR) has demonstrated enhanced performance compared to single-modal counterparts. Nonetheless, integrating additional sensors comes with elevated costs and may not be feasible for systems that demand lightweight operation, thereby impacting the practical deployment of VPR. To address this issue, we resort to knowledge distillation, which empowers single-modal students to learn from cross-modal teachers without introducing additional sensors during inference. Despite the notable advancements achieved by current distillation approaches, the exploration of feature relationships remains an under-explored area. In order to tackle the challenge of cross-modal distillation in VPR, we present DistilVPR, a novel distillation pipeline for VPR. We propose leveraging feature relationships from multiple agents, including self-agents and cross-agents for teacher and student neural networks. Furthermore, we integrate various manifolds, characterized by different space curvatures for exploring feature relationships. This approach enhances the diversity of feature relationships, including Euclidean, spherical, and hyperbolic relationship modules, thereby enhancing the overall representational capacity. The experiments demonstrate that our proposed pipeline achieves state-of-the-art performance compared to other distillation baselines. We also conduct necessary ablation studies to show design effectiveness. The code is released at: https://github.com/sijieaaa/DistilVPR

DistilVPR: Cross-Modal Knowledge Distillation for Visual Place Recognition | VIDEO

The paper introduces a novel polynomial compilation technique for the sound and complete removal of conditional effects in classical planning problems. Similar to Nebel's polynomial compilation of conditional effects, our solution also decomposes each action with conditional effects into several simpler actions. However, it does so more effectively by exploiting the actual structure of the given conditional effects. We characterise such a structure using a directed graph and leverage it to significantly reduce the number of additional atoms required, thereby shortening the size of valid plans. Our experimental analysis indicates that this approach enables the effective use of polynomial compilations, offering benefits in terms of modularity and reusability of existing planners. It also demonstrates that a compilation-based approach can be more efficient, either independently or in synergy with state-of-the-art optimal planners that directly support conditional effects.

An Effective Polynomial Technique for Compiling Conditional Effects Away

Multi-Object Tracking (MOT) aims to detect and associate all desired objects across frames. Most methods accomplish the task by explicitly or implicitly leveraging strong cues (i.e., spatial and appearance information), which exhibit powerful instance-level discrimination. However, when object occlusion and clustering occur, spatial and appearance information will become ambiguous simultaneously due to the high overlap among objects. In this paper, we demonstrate this long-standing challenge in MOT can be efficiently and effectively resolved by incorporating weak cues to compensate for strong cues. Along with velocity direction, we introduce the confidence and height state as potential weak cues. With superior performance, our method still maintains Simple, Online and Real-Time (SORT) characteristics. Also, our method shows strong generalization for diverse trackers and scenarios in a plug-and-play and training-free manner. Significant and consistent improvements are observed when applying our method to 5 different representative trackers. Further, with both strong and weak cues, our method Hybrid-SORT achieves superior performance on diverse benchmarks, including MOT17, MOT20, and especially DanceTrack where interaction and severe occlusion frequently happen with complex motions. The code and models are available at https://github.com/ymzis69/HybridSORT.

Hybrid-SORT: Weak Cues Matter for Online Multi-Object Tracking | VIDEO

Data augmentation is a crucial component in training neural networks to overcome the limitation imposed by data size, and several techniques have been studied for time series. Although these techniques are effective in certain tasks, they have yet to be generalized to time series benchmarks. We find that current data augmentation techniques ruin the core information contained within the frequency domain. To address this issue, we propose a simple strategy to preserve spectral information (SimPSI) in time series data augmentation. SimPSI preserves the spectral information by mixing the original and augmented input spectrum weighted by a preservation map, which indicates the importance score of each frequency. Specifically, our experimental contributions are to build three distinct preservation maps: magnitude spectrum, saliency map, and spectrum-preservative map. We apply SimPSI to various time series data augmentations and evaluate its effectiveness across a wide range of time series benchmarks. Our experimental results support that SimPSI considerably enhances the performance of time series data augmentations by preserving core spectral information. The source code used in the paper is available at https://github.com/Hyun-Ryu/simpsi.

SimPSI: A Simple Strategy to Preserve Spectral Information in Time Series Data Augmentation | VIDEO

Ensuring fairness in machine learning (ML) is crucial, particularly in applications that impact diverse populations. The majority of existing works heavily rely on the availability of protected features like race and gender. However, practical challenges such as privacy concerns and regulatory restrictions often prohibit the use of this data, limiting the scope of traditional fairness research. To address this, we introduce a Shared Latent Space-based Debiasing (SLSD) method that transforms data from both the target domain, which lacks protected features, and a separate source domain, which contains these features, into correlated latent representations. This allows for joint training of a cross-domain protected group estimator on the representations. We then debias the downstream ML model with an adversarial learning technique that leverages the group estimator. We also present a relaxed variant of SLSD, the R-SLSD, that occasionally accesses a small subset of protected features from the target domain during its training phase. Our extensive experiments on benchmark datasets demonstrate that our methods consistently outperform existing state-of-the-art models in standard group fairness metrics.

Fairness without Demographics through Shared Latent Space-Based Debiasing

Aiming to link natural language descriptions to specific regions in a 3D scene represented as 3D point clouds, 3D visual grounding is a very fundamental task for human-robot interaction. The recognition errors can significantly impact the overall accuracy and then degrade the operation of AI systems. Despite their effectiveness, existing methods suffer from the difficulty of low recognition accuracy in cases of multiple adjacent objects with similar appearance. To address this issue, this work intuitively introduces the human-robot interaction as a cue to facilitate the development of 3D visual grounding. Specifically, a new task termed Embodied Reference Understanding (ERU) is first designed for this concern. Then a new dataset called ScanERU is constructed to evaluate the effectiveness of this idea. Different from existing datasets, our ScanERU dataset is the first to cover semi-synthetic scene integration with textual, real-world visual, and synthetic gestural information. Additionally, this paper formulates a heuristic framework based on attention mechanisms and human body movements to enlighten the research of ERU. Experimental results demonstrate the superiority of the proposed method, especially in the recognition of multiple identical objects. Our codes and dataset are available in the ScanERU repository.

ScanERU: Interactive 3D Visual Grounding Based on Embodied Reference Understanding

Open-vocabulary object detection (OVOD) aims to recognize novel objects whose categories are not included in the training set. In order to classify these unseen classes during training, many OVOD frameworks leverage the zero-shot capability of largely pretrained vision and language models, such as CLIP. To further improve generalization on the unseen novel classes, several approaches proposed to additionally train with pseudo region labeling on the external data sources that contain a substantial number of novel category labels beyond the existing training data. Albeit its simplicity, these pseudo-labeling methods still exhibit limited improvement with regard to the truly unseen novel classes that were not pseudo-labeled. In this paper, we present a novel, yet simple technique that helps generalization on the overall distribution of novel classes. Inspired by our observation that numerous novel classes reside within the convex hull constructed by the base (seen) classes in the CLIP embedding space, we propose to synthesize proxy-novel classes approximating novel classes via linear mixup between a pair of base classes. By training our detector with these synthetic proxy-novel classes, we effectively explore the embedding space of novel classes. The experimental results on various OVOD benchmarks such as LVIS and COCO demonstrate superior performance on novel classes compared to the other state-of-the-art methods. Code is available at https://github.com/clovaai/ProxyDet.

ProxyDet: Synthesizing Proxy Novel Classes via Classwise Mixup for Open Vocabulary Object Detection | VIDEO

Length extrapolation has attracted considerable attention recently since it allows transformers to be tested on longer sequences than those used in training. Previous research has shown that this property can be attained by using carefully designed Relative Positional Encodings (RPEs). 
While these methods perform well on a variety of corpora, the conditions for length extrapolation have yet to be investigated. 
This paper attempts to determine what types of RPEs allow for length extrapolation through a thorough mathematical and empirical analysis.
We discover that a transformer is certain to possess this property as long as the series that corresponds to the RPE's exponential converges.
Two practices are derived from the conditions and examined in language modeling tasks on a variety of corpora.
As a bonus from the conditions, we derive a new Theoretical Receptive Field (TRF) to measure the receptive field of RPEs without taking any training steps. 
Extensive experiments are conducted on the Wikitext-103, Books, Github, and WikiBook datasets to demonstrate the viability of our discovered conditions. We also compare TRF to Empirical Receptive Field (ERF) across different models, showing consistently matched trends on the aforementioned datasets.

Exploring Transformer Extrapolation

Fully fine-tuning pretrained large-scale transformer models has become a popular paradigm for video-language modeling tasks, such as temporal language grounding and video-language summarization. With a growing number of tasks and limited training data, such full fine-tuning approach leads to costly model storage and unstable training. To overcome these shortcomings, we introduce lightweight adapters to the pre-trained model and only update them at fine-tuning time. However, existing adapters fail to capture intrinsic temporal relations among video frames or textual words. Moreover, they neglect the preservation of critical task-related information that flows from the raw video-language input into the adapter’s low-dimensional space. To address these issues, we first propose a novel REcurrent ADapter (READ) that employs recurrent computation to enable temporal modeling capability. Second, we propose Partial Video-Language Alignment (PVLA) objective via the use of partial optimal transport to maintain task-related information flowing into our READ modules. We validate our READ-PVLA framework through extensive experiments where READ-PVLA significantly outperforms all existing fine-tuning strategies on multiple low-resource temporal language grounding and video-language summarization benchmarks.

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Colored Noise in PPO: Improved Exploration and Performance through Correlated Action Sampling

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