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

Molecule generation is a task made very difficult by the complex ways in which we represent molecules computationally. A common technique used in molecular generative modeling is to use SMILES strings with recurrent neural networks built…

Subsequence matching has appeared to be an ideal approach for solving many problems related to the fields of data mining and similarity retrieval. It has been shown that almost any data class (audio, image, biometrics, signals) is or can be…

In drug discovery, predicting the absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties of small-molecule drugs is critical for ensuring safety and efficacy. However, the process of accurately predicting these…

Recent advances in methods focused on the grounding problem have resulted in techniques that can be used to construct a symbolic language associated with a specific domain. Inspired by how humans communicate complex ideas through language,…

Molecular generation plays an important role in drug discovery and materials science, especially in data-scarce scenarios where traditional generative models often struggle to achieve satisfactory conditional generalization. To address this…

Nuclei instance segmentation in histopathological images is of great importance for biological analysis and cancer diagnosis but remains challenging for two reasons. (1) Similar visual presentation of intranuclear and extranuclear regions…

Converting peptide sequences into useful representations for downstream analysis is a common step in computational modeling and cheminformatics. Furthermore, peptide drugs (e.g., Semaglutide, Degarelix) often take advantage of the diverse…

Artificial Intelligence systems are increasingly deployed in settings where ensuring robustness, fairness, or domain-specific properties is essential for regulation compliance and alignment with human values. However, especially on Neural…

Due to the lack of large-scale datasets, the prevailing approach in visual sentiment analysis is to leverage models trained for object classification in large datasets like ImageNet. However, objects are sentiment neutral which hinders the…

Recently, the growing memory demands of embedding tables in Deep Learning Recommendation Models (DLRMs) pose great challenges for model training and deployment. Existing embedding compression solutions cannot simultaneously meet three key…

Syllables are compositional units of spoken language that efficiently structure human speech perception and production. However, current neural speech representations lack such structure, resulting in dense token sequences that are costly…

Language models for molecular design have scaled to hundreds of millions of parameters, yet how they learn chemical grammar is poorly understood. We train SMolLM, a 53K-parameter weight-shared transformer, to generate novel SMILES with 95%…

The Segment Anything Model (SAM) demonstrates impressive zero-shot segmentation ability on natural images but encounters difficulties in medical imaging due to domain shifts, anatomical variability, and its reliance on user-provided…

Structure-based drug design (SBDD) is crucial for developing specific and effective therapeutics against protein targets but remains challenging due to complex protein-ligand interactions and vast chemical space. Although language models…

It remains a challenging task to generate a vast variety of novel compounds with desirable pharmacological properties. In this work, a generative network complex (GNC) is proposed as a new platform for designing novel compounds, predicting…

The Simulation Environment for Atomistic and Molecular Modeling (SEAMM) is an open-source software package written in Python that provides a graphical interface for setting up, executing, and analyzing molecular and materials simulations.…

Semantic segmentation takes pivotal roles in various applications such as autonomous driving and medical image analysis. When deploying segmentation models in practice, it is critical to test their behaviors in varied and complex scenes in…

Virtual screening is a technique used in drug discovery to select the most promising molecules to test in a lab. To perform virtual screening, we need a large set of molecules as input, and storing these molecules can become an issue. In…

In recent years, artificial intelligence has played an important role on accelerating the whole process of drug discovery. Various of molecular representation schemes of different modals (e.g. textual sequence or graph) are developed. By…

In molecular structure data, SMILES (Simplified Molecular Input Line Entry System) strings are used to analyze molecular structure design. Numerical feature representation of SMILES strings is a challenging task. This work proposes a…