相关论文: Improving Molecular Pretraining with Complementary…

Molecular property prediction, crucial for early drug candidate screening and optimization, has seen advancements with deep learning-based methods. While deep learning-based methods have advanced considerably, they often fall short in fully…

Establishing the relationship between 3D structures and the energy states of molecular systems has proven to be a promising approach for learning 3D molecular representations. However, existing methods are limited to modeling the molecular…

Molecular representation learning is crucial for the problem of molecular property prediction, where graph neural networks (GNNs) serve as an effective solution due to their structure modeling capabilities. Since labeled data is often…

The foundation models based on pre-training technology have significantly advanced artificial intelligence from theoretical to practical applications. These models have facilitated the feasibility of computer-aided diagnosis for widespread…

The predictive accuracy of Machine Learning (ML) models of molecular properties depends on the choice of the molecular representation. Based on the postulates of quantum mechanics, we introduce a hierarchy of representations which meet…

Every molecule ever synthesised can be drawn as a 2D skeletal diagram, yet in modern property prediction this universally available representation has received less focus in favour of molecular graphs, 3D conformers, or billion-parameter…

Self-supervised representation learning approaches have recently surpassed their supervised learning counterparts on downstream tasks like object detection and image classification. Somewhat mysteriously the recent gains in performance come…

Molecular representation learning (MRL) is a fundamental task for drug discovery. However, previous deep-learning (DL) methods focus excessively on learning robust inner-molecular representations by mask-dominated pretraining framework,…

The emoticons are symbolic representations that generally accompany the textual content to visually enhance or summarize the true intention of a written message. Although widely utilized in the realm of social media, the core semantics of…

Multimodal molecular representation learning, which jointly models molecular graphs and their textual descriptions, enhances predictive accuracy and interpretability by enabling more robust and reliable predictions of drug toxicity,…

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…

Multi-modal learning is a fast growing area in artificial intelligence. It tries to help machines understand complex things by combining information from different sources, like images, text, and audio. By using the strengths of each…

Music motif, as a conceptual building block of composition, is crucial for music structure analysis and automatic composition. While human listeners can identify motifs easily, existing computational models fall short in representing motifs…

Multimodal Large Language Models (MLLMs) have seen growing adoption across various scientific disciplines. These advancements encourage the investigation of molecule-text modeling within synthetic chemistry, a field dedicated to designing…

To perform recognition, molecules must locate and specifically bind their targets within a noisy biochemical environment with many look-alikes. Molecular recognition processes, especially the induced-fit mechanism, are known to involve…

A critical approach for efficiently deploying Mixture-of-Experts (MoE) models with massive parameters is quantization. However, state-of-the-art MoE models suffer from non-negligible accuracy loss with extreme quantization, such as under 4…

Neural Combinatorial Optimization approaches have recently leveraged the expressiveness and flexibility of deep neural networks to learn efficient heuristics for hard Combinatorial Optimization (CO) problems. However, most of the current…

Deep learning models have become fundamental tools in drug design. In particular, large language models trained on biochemical sequences learn feature vectors that guide drug discovery through virtual screening. However, such models do not…

Machine learning models of vastly different modalities and architectures are being trained to predict the behavior of molecules, materials, and proteins. However, it remains unclear whether they learn similar internal representations of…

Molecular property prediction is essential in chemistry, especially for drug discovery applications. However, available molecular property data is often limited, encouraging the transfer of information from related data. Transfer learning…