相关论文: 3D Interaction Geometric Pre-training for Molecula…

Drug recommendation is an essential task in machine learning-based clinical decision support systems. However, the risk of drug-drug interactions (DDI) between co-prescribed medications remains a significant challenge. Previous studies have…

Reinforcement learning (RL) is a popular technique that allows an agent to learn by trial and error while interacting with a dynamic environment. The traditional Reinforcement Learning (RL) approach has been successful in learning and…

Multi-agent reinforcement learning (MARL) has achieved significant progress in large-scale traffic control, autonomous vehicles, and robotics. Drawing inspiration from biological systems where roles naturally emerge to enable coordination,…

Machine scheduling aims to optimize job assignments to machines while adhering to manufacturing rules and job specifications. This optimization leads to reduced operational costs, improved customer demand fulfillment, and enhanced…

Masked graph modeling (MGM) is a promising approach for molecular representation learning (MRL).However, extending the success of re-mask decoding from 2D to 3D MGM is non-trivial, primarily due to two conflicting challenges: avoiding 2D…

3D referring expression comprehension (3DREC) and segmentation (3DRES) have overlapping objectives, indicating their potential for collaboration. However, existing collaborative approaches predominantly depend on the results of one task to…

Learning generalizable robotic manipulation policies remains a key challenge due to the scarcity of diverse real-world training data. While recent approaches have attempted to mitigate this through self-supervised representation learning,…

Embedding the intrinsic symmetry of a flow system in training its machine learning algorithms has become a significant trend in the recent surge of their application in fluid mechanics. This paper leverages the geometric symmetry of a…

In goal-reaching reinforcement learning (RL), the optimal value function has a particular geometry, called quasimetric structure. This paper introduces Quasimetric Reinforcement Learning (QRL), a new RL method that utilizes quasimetric…

High dimensional data analysis for exploration and discovery includes three fundamental tasks: dimensionality reduction, clustering, and visualization. When the three associated tasks are done separately, as is often the case thus far,…

Virtual screening can accelerate drug discovery by identifying promising candidates for experimental evaluation. Machine learning is a powerful method for screening, as it can learn complex structure-property relationships from experimental…

Deep reinforcement learning (DRL) is one of the most powerful tools for synthesizing complex robotic behaviors. But training DRL models is incredibly compute and memory intensive, requiring large training datasets and replay buffers to…

Vision-language models (VLM) excel at general understanding yet remain weak at dynamic spatial reasoning (DSR), i.e., reasoning about the evolvement of object geometry and relationship in 3D space over time, largely due to the scarcity of…

Geometric estimation is required for scene understanding and analysis in panoramic 360{\deg} images. Current methods usually predict a single feature, such as depth or surface normal. These methods can lack robustness, especially when…

Generative modeling of three-dimensional (3D) molecules is a fundamental yet challenging problem in drug discovery and materials science. Existing approaches typically represent molecules as 3D graphs and co-generate discrete atom types…

Late gadolinium enhancement (LGE) cardiac MRI (CMR) is the clinical standard for diagnosis of myocardial scar. 3D isotropic LGE CMR provides improved coverage and resolution compared to 2D imaging. However, image acceleration is required…

The geometry of three-dimensional (3D) graphs, consisting of nodes and edges, plays a crucial role in many important applications. An excellent example is molecular graphs, whose geometry influences important properties of a molecule…

The pretraining-finetuning paradigm has powered major advances in domains such as natural language processing and computer vision, with representative examples including masked language modeling and next-token prediction. In molecular…

We propose a novel framework for Deep Reinforcement Learning (DRL) in modular robotics using traditional robotic tools that extend state-of-the-art DRL implementations and provide an end-to-end approach which trains a robot directly from…

In drug discovery, molecular dynamics (MD) simulation for protein-ligand binding provides a powerful tool for predicting binding affinities, estimating transport properties, and exploring pocket sites. There has been a long history of…