Related papers: MolSight: Optical Chemical Structure Recognition w…

Molecule representation learning (MRL) methods aim to embed molecules into a real vector space. However, existing SMILES-based (Simplified Molecular-Input Line-Entry System) or GNN-based (Graph Neural Networks) MRL methods either take…

Localizing and recognizing objects in the open-ended physical world poses a long-standing challenge within the domain of machine perception. Recent methods have endeavored to address the issue by employing a class-agnostic mask (or box)…

Capturing molecular knowledge with representation learning approaches holds significant potential in vast scientific fields such as chemistry and life science. An effective and generalizable molecular representation is expected to capture…

Image-based shape retrieval (IBSR) aims to retrieve 3D models from a database given a query image, hence addressing a classical task in computer vision, computer graphics, and robotics. Recent approaches typically rely on bridging the…

Virtual screening plays a critical role in modern drug discovery by enabling the identification of promising candidate molecules for experimental validation. Traditional machine learning methods such, as Support Vector Machines (SVM) and…

Motivation: Post-database searching is a key procedure in peptide dentification with tandem mass spectrometry (MS/MS) strategies for refining peptide-spectrum matches (PSMs) generated by database search engines. Although many statistical…

This paper introduces an Online Localisation and Colored Mesh Reconstruction (OLCMR) ROS perception architecture for ground exploration robots aiming to perform robust Simultaneous Localisation And Mapping (SLAM) in challenging unknown…

Classifying chemicals according to putative modes of action (MOAs) is of paramount importance in the context of risk assessment. However, current methods are only able to handle a very small proportion of the existing chemicals. We address…

The automated extraction of chemical structures and their corresponding bioactivity data is essential for accelerating drug discovery and enabling data-driven research. Current optical chemical structure recognition tools lack the…

SMILES-based molecule generation has emerged as a powerful approach in drug discovery. Deep reinforcement learning (RL) using large language model (LLM) has been incorporated into the molecule generation process to achieve high matching…

Mass spectrometry (MS) plays a critical role in molecular identification, significantly advancing scientific discovery. However, structure elucidation from MS data remains challenging due to the scarcity of annotated spectra. While…

Molecular Relational Learning (MRL), aiming to understand interactions between molecular pairs, plays a pivotal role in advancing biochemical research. Recently, the adoption of large language models (LLMs), known for their vast knowledge…

Current Multimodal Large Language Models (MLLMs) typically integrate a pre-trained LLM with another pre-trained vision transformer through a connector, such as an MLP, endowing the LLM with visual capabilities. However, the misalignment…

Speech Recognition builds a bridge between the multimedia streaming (audio-only, visual-only or audio-visual) and the corresponding text transcription. However, when training the specific model of new domain, it often gets stuck in the lack…

In drug-discovery-related tasks such as virtual screening, machine learning is emerging as a promising way to predict molecular properties. Conventionally, molecular fingerprints (numerical representations of molecules) are calculated…

Retrosynthesis prediction is fundamental to drug discovery and chemical synthesis, requiring the identification of reactants that can produce a target molecule. Current template-free methods struggle to capture the structural invariance…

Optical Music Recognition (OMR) automates the transcription of musical notation from images into machine-readable formats like MusicXML, MEI, or MIDI, significantly reducing the costs and time of manual transcription. This study explores…

Fueled by deep learning, computer-aided diagnosis achieves huge advances. However, out of controlled lab environments, algorithms could face multiple challenges. Open set recognition (OSR), as an important one, states that categories unseen…

Recent vision-language pre-trained models (VL-PTMs) have shown remarkable success in open-vocabulary tasks. However, downstream use cases often involve further fine-tuning of VL-PTMs, which may distort their general knowledge and impair…

Large Language Models (LLMs) have achieved remarkable success and have been applied across various scientific fields, including chemistry. However, many chemical tasks require the processing of visual information, which cannot be…