13 papers · ranked by Valyu relevance
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Determining complete atomic structures directly from microscopy images remains a longstanding challenge in materials science. MicroscopyGPT is a vision-language model (VLM) that leverages multimodal generative pre-trained transformers to predict full atomic configurations including lattice parameters, element types…
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Molecular property prediction is a fundamental task in computational chemistry with critical applications in drug discovery and materials science. While recent works have explored Large Language Models (LLMs) for this task, they primarily rely on textual molecular representations such as SMILES/SELFIES, which can be…
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This research presents a novel approach to obstacle detection during navigation using a combination of Convolutional Neural Networks (CNNs) and Long Short-Term Memory (LSTM) networks. The primary objective is to generate accurate image captions that describe the content of images, which is crucial for applications such…
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Predicting protein-ligand binding affinity from three-dimensional (3D) structural data is a central task in structure-based drug discovery, yet it remains challenging due to limited data availability, structural complexity, and the sparse nature of 3D molecular representations. In this study, we investigate the…
Kohulan Rajan, Henning Otto Brinkhaus, Achim Zielesny, Christoph Steinbeck
Accurate recognition of hand-drawn chemical structures is crucial for digitising hand-written chemical information found in traditional laboratory notebooks or for facilitating stylus-based structure entry on tablets or smartphones. However, the inherent variability in hand-drawn structures poses challenges for…
Daniela Gaytán-Hernández, Ana L. Chávez-Hernández, Edgar López-López, Jazmín Miranda-Salas + 2 more
Science and art have been connected for centuries. With the development of new computational methods, new scientific disciplines have emerged, such as computational chemistry, and related fields, such as chemoinformatics that use informatic methods to solve chemical problems focusing on small molecules.…
Murat Cihan Sorkun, Dajt Mullaj, J. M. Vianney A. Koelman, Süleyman Er
Visualizing chemical spaces streamlines the analysis of molecular datasets by reducing the information to human perception level, hence it forms an integral piece of molecular engineering, including chemical library design, high-throughput screening, diversity analysis, and outlier detection. We present here ChemPlot…
Sergio Pablo-García, Raúl Pérez-Soto, Albert Sabadell-Rendón, Diego Garay-Ruiz + 2 more
In the study of chemical reactions, visualizing reaction networks is pivotal for identifying crucial compounds and reactions. Traditional methods, such as network schematics and reaction path linear plots, often struggle to effectively represent complex reaction networks due to their size and intricate connectivity.…
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The automatic generation of image captions in natural language is a critical and challenging task, particularly in the context of environmental monitoring and control. This paper presents a novel deep learning-driven image captioning system designed for real-time monitoring and predictive control of pollutant gas…
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X-ray diffraction (XRD) is an immediate and powerful characterization technique that provides detailed information on the lattice structure and long-range order in crystalline materials. In recent decades, the quality and quantity of available crystal structure data has exploded, in large part due to the advent of…
Nicholas J. Roberts, Toren Hynes, Devon Stacey, Jennifer L. MacDonald
Coloured indicators, whether solution or paper based, are often used in laboratory courses and academic/industrial research as a qualitative method to test important experimental markers. While useful, these tools present challenges to those with colour vision deficiency (CVD), who are unable to interpret the same…
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Machine olfaction—the artificial replication of the sense of smell—faces significant challenges due to the absence of large, standardized training datasets. Unlike vision, language, and audio models, which benefit from extensive corpora such as ImageNet, GLUE, and AudioSet, olfaction lacks scaled equivalents and…
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The growing number and size of DNA-encoded libraries (DELs), together with the vast space of possible DEL designs, demand interpretable and scalable criteria for selecting which libraries to construct and screen against a given target. An ideal target-focused DEL shows both strong similarity with an active reference…