23 accepted papers
Safe Reinforcement Learning (RL) often faces significant issues such as constraint violations and instability, necessitating the use of constrained policy optimization, which seeks optimal policies while ensuring adherence to specific constraints like safety. Typically, constrained optimization prob
In Reinforcement Learning (RL), it is commonly assumed that an immediate reward signal is generated for each action taken by the agent, helping the agent maximize cumulative rewards to obtain the optimal policy. However, in many real-world scenarios, designing immediate reward signals is difficult; …
In this paper, we develop SE3Set, an SE(3) equivariant hypergraph neural network architecture tailored for advanced molecular representation learning. Hypergraphs are not merely an extension of traditional graphs; they are pivotal for modeling high-order relationships, a capability that conventional…
Aligning Large Language Models (LLMs) with human preferences is crucial for safe and effective AI interactions. While popular methods like Direct Preference Optimization (DPO) have simplified alignment, they remain sensitive to data noise and overlook the differential importance of individual tokens…
Structure-based drug discovery, encompassing the tasks of protein-ligand docking and pocket-aware 3D drug design, represents a core challenge in drug discovery. However, no existing work can deal with both tasks to effectively leverage the duality between them, and current methods for each task are…
Unsupervised low-light image enhancement presents the challenge of preserving both local texture details and global illumination consistency. Existing methods often rely on uniform, predefined strategies within fixed neighborhoods (e.g., fixed convolution kernels or average pooling), which are limit…
Global Navigation Satellite System (GNSS) suffers severe accuracy degradation in urban environments due to Non-Line-of-Sight (NLOS) and multipath effects. Several methods have been proposed to detect and mitigate NLOS/multipath, but those rely on additional equipment, high costs, and limited multipa
The evolution of point cloud processing algorithms necessitates an accurate assessment for their quality. Previous works consistently regard point cloud quality assessment (PCQA) as a MOS regression problem and devise a deterministic mapping, ignoring the stochasticity in generating MOS from subject
Multi-view classification based on the Dempster-Shafer theory is widely recognized for its reliability in safety-critical domains with multi-view data. However, the adoption of a late fusion strategy constrains information interaction among views, thereby leading to suboptimal utilization of multi-v…
Large Language Models (LLMs) excel in various tasks, but they rely on carefully crafted prompts that often demand substantial human effort. To automate this process, in this paper, we propose a novel framework for discrete prompt optimization, called EvoPrompt, which borrows the idea of evolutionary…
The Graph Fourier Transform (GFT) has achieved remarkable success in point cloud attribute compression due to its adaptability in handling irregular signals. However, the conventional graph-based attribute compression method mostly relies on geometry information to construct the Laplace matrix. In t…
Multi-task learning deals with multiple related tasks simultaneously by sharing knowledge. In a typical deep multi-task learning model, all tasks use the same feature space and share the latent knowledge. If the tasks are weakly correlated or some features are negatively correlated, sharing all know…
Prior multi-frame optical flow methods typically estimate flow repeatedly in a pair-wise manner, leading to significant computational redundancy. To mitigate this, we implement a Streamlined In-batch Multi-frame (SIM) pipeline, specifically tailored to video inputs to minimize redundant calculations…
In recent years, Neural Radiance Fields (NeRFs) have demonstrated significant potential in encoding highly-detailed 3D geometry and environmental appearance, positioning themselves as a promising alternative to traditional explicit representation for 3D scene reconstruction. However, the predominant…
Fine-tuning pre-trained Large Language Models (LLMs) is essential to align them with human values and intentions. This process often utilizes methods like pairwise comparisons and KL divergence against a reference LLM, focusing on the evaluation of full answers generated by the models. However, the…
*De novo* drug design is a pivotal issue in pharmacology and a new area of focus in AI for science research. A central challenge in this field is to generate molecules with specific properties while also producing a wide range of diverse candidates. Although advanced technologies such as transformer…
Machine learning force fields (MLFFs) have instigated a groundbreaking shift in molecular dynamics (MD) simulations across a wide range of fields, such as physics, chemistry, biology, and materials science. Incorporating higher order many-body interactions can enhance the expressiveness and accuracy…
Simultaneously odometry and mapping using LiDAR data is an important task for mobile systems to achieve full autonomy in large-scale environments. However, most existing LiDAR-based methods prioritize tracking quality over reconstruction quality. Although the recently developed neural radiance field…
Retrosynthesis, which aims to find a route to synthesize a target molecule from commercially available starting materials, is a critical task in drug discovery and materials design. Recently, the combination of ML-based single-step reaction predictors with multi-step planners has led to promising re…
Most of existing advantage function estimation methods in reinforcement learning suffer from the problem of high variance, which scales unfavorably with the time horizon. To address this challenge, we propose to identify the independence property between current action and future states in environme…
Recently, various auxiliary tasks have been proposed to accelerate representation learning and improve sample efficiency in deep reinforcement learning (RL). However, existing auxiliary tasks do not take the characteristics of RL problems into consideration and are unsupervised. By leveraging return…
This study addresses an issue of co-adaptation between a feature extractor and a classifier in a neural network. A naive joint optimization of a feature extractor and a classifier often brings situations in which an excessively complex feature distribution adapted to a very specific classifier degra…