10 papers · ranked by Valyu relevance
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…
Saulo de Oliveira, Aryan Pedawi, Victor Kenyon, Henry van den Bedem
Commercially available, synthesis-on-demand virtual libraries contain upwards of trillions of readily synthesizable compounds for drug discovery campaigns. These libraries are a critical resource for rapid cycles of in silico discovery, property optimization and in vitro validation. However, as these libraries continue…
Victor H. R. Nogueira, Rishabh Sharma, Rafael V. C. Guido, Michael J. Keiser
As efforts to improve the robustness of molecular representations advance, so does the need for methods to test and validate them. We use a Variational Auto-Encoder (VAE), an unsupervised deep learning model, to generate anomalous samples of a well-known molecular string format called SELF-referencIng Embedded Strings…
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The discovery of chemically novel or structurally anomalous metal-organic frameworks (MOFs) is essential for expanding reticular design space and enhancing dataset reliability. We present CHEM-AD (Chemically Unusual Metal–organic Frameworks via Autoencoder-based Detection), a label-free, CPU-efficient pipeline that…
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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…
Morgan Thomas, Mazen Ahmad, Gary Tresadern, Gianni de Fabritiis
SMILES-based generative models are amongst the most robust and successful recent methods used to augment drug design. They are typically used for complete de novo generation, however, scaffold decoration and fragment linking applications are sometimes desirable which requires a different architecture, a different…
Linde Schoenmaker, Olivier Béquignon, Willem Jespers, Gerard van Westen
Generative deep learning models have emerged as a powerful approach for de novo drug design, as they aid researchers in finding new molecules with desired properties. Despite continuous improvements in the field, a subset of the outputs that sequence-based de novo generators produce cannot be progressed due to errors.…
Pieter Floris Jacobs, Robert Pollice
Scientists across domains are often challenged to master domain-specific languages (DSLs) for their research, which are merely a means to an end but are pervasive in fields like computational chemistry. Automated code generation promises to overcome this barrier, allowing researchers to focus on their core expertise.…
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Electrospray ionization (ESI) mass spectrometry is an essential technique for chemical analysis in a range of fields. In ESI, analytes can produce multiple charge states, which must be correctly assigned for identification. Existing approaches to charge state assignment can suffer from limited accuracy and/or poor…
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Chemical language models, such as transformers trained on SMILES strings, are increasingly used in drug design and have faced rapid growth in both model capacity and training dataset size. The impact of this scaling on practical downstream performance remains unclear, however. We systematically evaluate how model size…