相关论文: Gotta be SAFE: A New Framework for Molecular Desig…

Descriptor generation methods using latent representations of encoder$-$decoder (ED) models with SMILES as input are useful because of the continuity of descriptor and restorability to the structure. However, it is not clear how the…

Molecular property prediction is an increasingly critical task within drug discovery and development. Typically, neural networks can learn molecular properties using graph-based, language-based or feature-based methods. Recent advances in…

Most current Deep Learning-based Semantic Communication (DeepSC) systems are designed and trained exclusively for particular single-channel conditions, which restricts their adaptability and overall bandwidth utilization. To address this,…

Automated feature engineering (AFE) enables AI systems to autonomously construct high-utility representations from raw tabular data. However, existing AFE methods rely on statistical heuristics, yielding brittle features that fail under…

The widespread distribution of Large Language Models (LLMs) through public platforms like Hugging Face introduces significant security challenges. While these platforms perform basic security scans, they often fail to detect subtle…

Embedding spaces are fundamental to modern AI, translating raw data into high-dimensional vectors that encode rich semantic relationships. Yet, their internal structures remain opaque, with existing approaches often sacrificing semantic…

Scene understanding is an important capability for robots acting in unstructured environments. While most SLAM approaches provide a geometrical representation of the scene, a semantic map is necessary for more complex interactions with the…

Due to the high inter-class similarity caused by the complex composition and the co-existing objects across scenes, numerous studies have explored object semantic knowledge within scenes to improve scene recognition. However, a resulting…

We introduce a new multi-dimensional nonlinear embedding -- Piecewise Flat Embedding (PFE) -- for image segmentation. Based on the theory of sparse signal recovery, piecewise flat embedding with diverse channels attempts to recover a…

Unsupervised segmentation approaches have increasingly leveraged foundation models (FM) to improve salient object discovery. However, these methods often falter in scenes with complex, multi-component morphologies, where fine-grained…

Identification of high affinity drug-target interactions is a major research question in drug discovery. Proteins are generally represented by their structures or sequences. However, structures are available only for a small subset of…

Chemical representation learning has gained increasing interest due to the limited availability of supervised data in fields such as drug and materials design. This interest particularly extends to chemical language representation learning,…

We propose Semantic-Fast-SAM (SFS), a semantic segmentation framework that combines the Fast Segment Anything model with a semantic labeling pipeline to achieve real-time performance without sacrificing accuracy. FastSAM is an efficient…

Fragment-based shape signature techniques have proven to be powerful tools for computer-aided drug design. They allow scientists to search for target molecules with some similarity to a known active compound. They do not require reference…

We present Connection-Aware Motif Sequencing (CamS), a graph-to-sequence representation that enables decoder-only Transformers to learn molecular graphs via standard next-token prediction (NTP). For molecular property prediction,…

The open-vocabulary image segmentation task involves partitioning images into semantically meaningful segments and classifying them with flexible text-defined categories. The recent vision-based foundation models such as the Segment…

Property-constrained molecular generation and editing are crucial in AI-driven drug discovery but remain hindered by two factors: (i) capturing the complex relationships between molecular structures and multiple properties remains…

In the computational prediction of chemical compound properties, molecular descriptors and fingerprints encoded to low dimensional vectors are used. The selection of proper molecular descriptors and fingerprints is both important and…

Chemical reaction mechanisms are the foundation of how chemists evaluate reactivity and feasibility, yet current Computer-Assisted Synthesis Planning (CASP) systems operate without this mechanistic reasoning. We introduce a computational…

Machine learning (ML) offers considerable promise for the design of new molecules and materials. In real-world applications, the design problem is often domain-specific, and suffers from insufficient data, particularly labeled data, for ML…