12 papers · ranked by Valyu relevance
Tagir Akhmetshin, Arkadii Lin, Timur Madzhidov, Alexandre Varnek
Autoencoders represent a promising technique for the inverse quantitative structure-activity relationship (QSAR) task. However, undesirable bias, such as atom ordering, affects the neighbourhood behaviour of autoencoders’ latent space and, consequently, usage of the latent vectors as variables in machine-learning…
Authors not listed
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…
Emanuele Quattrocchi, Baptiste Py, Adeleke Maradesa, Quentin Meyer + 2 more
Electrochemical impedance spectroscopy (EIS) is a characterization technique widely used to evaluate the properties of electrochemical systems. The distribution of relaxation times (DRT) has emerged as a model-free alternative to equivalent circuits and physical models to circumvent the inherent challenges of EIS…
Authors not listed
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…
Sanjar Adilov
Generative neural networks have shown promising results in de novo drug design. Recent studies suggest that one of the efficient ways to produce novel molecules matching target properties is to model SMILES sequences using deep learning in a way similar to language modeling in natural language processing. In this…
Authors not listed
Real-world datasets in chemical engineering and bioengineering processes--such as those from catalytic reactors, multiphase flows, polymerization reactors, bioreactors, and clinical trials--can often be unlabelled or disorganized, rendering the training of existing supervised learning models ineffective at learning the…
Authors not listed
Large Language Models have demonstrated impressive capabilities in natural language understanding and processing. However, as AI and LLMs continue to evolve, their ability to accurately and efficiently interpret data from scientific figures and plots remains obscure. In this study, we test and evaluate the ability of…
Fuzhan Rahmanian, Robert M. Lee, Dominik Linzner, Kathrin Michel + 4 more
Predicting and monitoring battery life early and across chemistries is a significant challenge due to the plethora of degradation paths, form factors, and electrochemical testing protocols. Existing models typically translate poorly across different electrode, electrolyte, and additive materials, mostly require a fixed…
Hongyang Dong, Simon D.M. Jacques, Winfried Kockelmann, Stephen W. T. Price + 10 more
Hongyang Dong 3 , Simon D.M. Jacques 1 , Winfried Kockelmann 4 , Stephen W. T. Price 1 , Robert Emberson 5 , Dorota Matras 6,7 , Yaroslav Odarchenko 1 , Vesna Middelkoop 10 , Athanasios Giokaris 1 , Olof Gutowski 8 , Ann-Christin Dippel 8 , Martin v. Zimmermann 8 , Andrew M. Beale 3 , Keith T. Butler 9 , Antonis…
Authors not listed
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…
Aleksandr Fedorov, Anna Perechodjuk, David Linke
Artificial neural networks (ANNs) are powerful tools for solving a wide range of tasks in fundamental and applied science. However, training and building reliable ANN models requires a lot of data which so far hinders their wider application in kinetic modelling where typically only small (experimental) datasets are…
James Swift, Matthew Arran Turner, James Christopher Reynolds
A rapid headspace analysis method for the authenticity testing of whiskies of different brands and years was developed for a low cost, deployable atmospheric pressure ionisation mass spectrometer, which required minimal sample preparation. Principal component analysis was applied to the time-averaged mass spectra, the…