相关论文: Hierarchical Structure-Property Alignment for Data…

We seek to automate the design of molecules based on specific chemical properties. Our primary contributions are a simpler method for generating SMILES strings guaranteed to be chemically valid, using a combination of a new context-free…

Regression is a fundamental prediction task common in data-centric engineering applications that involves learning mappings between continuous variables. In many engineering applications (e.g.\ structural health monitoring), feature-label…

Biological oscillations are periodic changes in various signaling processes crucial for the proper functioning of living organisms. These oscillations are modeled by ordinary differential equations, with coefficient variations leading to…

Humans are able to recognize structured relations in observation, allowing us to decompose complex scenes into simpler parts and abstract the visual world in multiple levels. However, such hierarchical reasoning ability of human perception…

Training deep neural networks requires datasets with a large number of annotated examples. The collection and annotation of these datasets is not only extremely expensive but also faces legal and privacy problems. These factors are a…

Precision pathology relies on detecting fine-grained morphological abnormalities within specific Regions of Interest (ROIs), as these local, texture-rich cues - rather than global slide contexts - drive expert diagnostic reasoning. While…

In this paper, we mainly focus on the problem of how to learn additional feature representations for few-shot image classification through pretext tasks (e.g., rotation or color permutation and so on). This additional knowledge generated by…

Generating novel molecules is challenging, with most representations leading to generative models producing many invalid molecules. Spanning Tree-based Graph Generation (STGG) is a promising approach to ensure the generation of valid…

Proteins adopt multiple structural conformations to perform their diverse biological functions, and understanding these conformations is crucial for advancing drug discovery. Traditional physics-based simulation methods often struggle with…

Autoregressive (AR) models have shown great promise in image generation, yet they face a fundamental inefficiency stemming from their core component: a vast, unstructured vocabulary of visual tokens. This conventional approach treats tokens…

Deep self-expressiveness-based subspace clustering methods have demonstrated effectiveness. However, existing works only consider the attribute information to conduct the self-expressiveness, which may limit the clustering performance. In…

While graph neural networks have shown remarkable success in molecular property prediction, current approaches like the Equivariant Subgraph Aggregation Networks (ESAN) treat molecules as bags of independent substructures, overlooking…

Leveraging on the underlying low-dimensional structure of data, low-rank and sparse modeling approaches have achieved great success in a wide range of applications. However, in many applications the data can display structures beyond simply…

We investigate molecular mechanisms of resistant or sensitive response of cancer drug combination therapies in an inductive and interpretable manner. Though deep learning algorithms are widely used in the drug synergy prediction problem, it…

Direct imaging of molecular dynamics is a long-standing goal in physics and chemistry. As an emerging tool, high-harmonic spectroscopy (HHS) enables accessing molecular dynamics on femtosecond to attosecond time scales. However, decoding…

AI-assisted molecular optimization is a very active research field as it is expected to provide the next-generation drugs and molecular materials. An important difficulty is that the properties to be optimized rely on costly evaluations.…

Resting-state fMRI has been shown to provide surrogate biomarkers for the analysis of various diseases. In addition, fMRI data helps in understanding the brain's functional working during resting state and task-induced activity. To improve…

Advances in robotics, artificial intelligence, and machine learning are ushering in a new age of automation, as machines match or outperform human performance. Machine intelligence can enable businesses to improve performance by reducing…

Chemical structure extraction from documents remains a hard problem due to both false positive identification of structures during segmentation and errors in the predicted structures. Current approaches rely on handcrafted rules and…

Machine learning over-fitting caused by data scarcity greatly limits the application of machine learning for molecules. Due to manufacturing processes difference, big data is not always rendered available through computational chemistry…