相关论文: TRIDENT: Tri-Modal Molecular Representation Learni…

Molecular geometry prediction of flexible molecules, or conformer search, is a long-standing challenge in computational chemistry. This task is of great importance for predicting structure-activity relationships for a wide variety of…

Molecular representation is a critical element in our understanding of the physical world and the foundation for modern molecular machine learning. Previous molecular machine learning models have employed strings, fingerprints, global…

Large Language Models (LLMs) with their strong task-handling capabilities have shown remarkable advancements across a spectrum of fields, moving beyond natural language understanding. However, their proficiency within the chemistry domain…

Cross-modal retrieval maps data under different modality via semantic relevance. Existing approaches implicitly assume that data pairs are well-aligned and ignore the widely existing annotation noise, i.e., noisy correspondence (NC).…

Recent advances in representation learning have demonstrated an ability to represent information from different modalities such as video, text, and audio in a single high-level embedding vector. In this work we present a self-supervised…

Feature modeling of different modalities is a basic problem in current research of cross-modal information retrieval. Existing models typically project texts and images into one embedding space, in which semantically similar information…

Multimodal learning from document data has achieved great success lately as it allows to pre-train semantically meaningful features as a prior into a learnable downstream task. In this paper, we approach the document classification problem…

Existing multimodal sentiment analysis tasks are highly rely on the assumption that the training and test sets are complete multimodal data, while this assumption can be difficult to hold: the multimodal data are often incomplete in…

Molecular representation learning plays a crucial role in advancing applications such as drug discovery and material design. Existing work leverages 2D and 3D modalities of molecular information for pre-training, aiming to capture…

Molecular design requires systematic and broadly applicable methods to extract structure-property relationships. The focus of this study is on learning thermodynamic properties from molecular-liquid simulations. The methodology relies on an…

Affordance segmentation aims to decompose 3D objects into parts that serve distinct functional roles, enabling models to reason about object interactions rather than mere recognition. Existing methods, mostly following the paradigm of 3D…

The integration of deep learning, particularly AI-Generated Content, with high-quality data derived from ab initio calculations has emerged as a promising avenue for transforming the landscape of scientific research. However, the challenge…

Many important problems involving molecular property prediction from 3D structures have limited data, posing a generalization challenge for neural networks. In this paper, we describe a pre-training technique based on denoising that…

Modality representation learning is an important problem for multimodal sentiment analysis (MSA), since the highly distinguishable representations can contribute to improving the analysis effect. Previous works of MSA have usually focused…

In the intersection of molecular science and deep learning, tasks like virtual screening have driven the need for a high-throughput molecular representation generator on large chemical databases. However, as SMILES strings are the most…

Discovering materials with desirable properties in an efficient way remains a significant problem in materials science. Many studies have tackled this problem by using different sets of information available about the materials. Among them,…

Automated computational analysis of the vast chemical space is critical for numerous fields of research such as drug discovery and material science. Representation learning techniques have recently been employed with the primary objective…

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…

Representation learning plays a central role in structuring internal embeddings to capture the statistical properties of language, influencing the coherence and contextual consistency of generated text. Statistical Coherence Alignment is…

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…