16 papers · ranked by Valyu relevance
Cailum Stienstra, Liam Hebert, Patrick Thomas, Alexander Haack + 2 more
Given that Infrared (IR) spectroscopy is a crucial tool in various chemical and forensic domains, improved in silico methods for predicting experimental spectra are needed due to the time and accuracy limitations of ab initio methods. We employ Graphormer, a graph neural network (GNN) transformer, to predict IR spectra…
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Deep generative models are transforming early-stage drug discovery, yet most current approaches are not well suited for realistic, small-data settings and often rely on simplified molecular representations such as linear strings, overlooking the inherent graph-based structure of molecules. To address this, we first…
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Graph Neural Networks (GNNs) have emerged as a powerful tool in predicting molecular properties based on structural data. While GNNs excel in identifying local patterns within molecules, their ability to capture global properties remains limited due to inherent structural challenges such as oversmoothing and their…
Vladimir Kondratyev, Marian Dryzhakov, Timur Gimadiev, Dmitriy Slutskiy
In this work, we provide further development of the junction tree variational autoencoder (JT VAE) architecture in terms of implementation and application of the internal feature space of the model. Pretraining of JT VAE on a large dataset and further optimization with a regression model led to a latent space that can…
Alexander Smith, Spencer Runde, Alex Chew, Atharva Kelkar + 3 more
Molecular dynamics (MD) simulations are used in diverse scientific and engineering fields such as drug discovery, materials design, separations, biological systems, and reaction engineering. These simulations generate highly complex datasets that capture the 3D spatial positions, dynamics, and interactions of thousands…
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Computational methods for predictive modeling have been increasingly utilized in the early stages of drug discovery to supplement high-throughput screening. The advent of highly efficient and complex machine learning architectures necessitates new methods of collating the plethora of topological, geometrical, and…
David Buterez, Jon Paul Janet, Steven Kiddle, Pietro Liò
We investigate the potential of graph neural networks for transfer learning and improving molecular property prediction on sparse and expensive to acquire high-fidelity data by leveraging low-fidelity measurements as an inexpensive proxy for a targeted property ofinterest. This problem arises in discovery processes…
Shang Zhu, Bichlien H. Nguyen, Yingce Xia, Kali Frost + 3 more
Rapid prediction of environmental chemistry properties is critical towards the green and sustainable development of chemical industry and drug discovery. Machine learning methods can be applied to learn the relations between chemical structures and their environmental impact. Graph machine learning, by learning the…
Lionel Zoubritzky, François-Xavier Coudert
We present here an open-source Julia library for the topological identification of crystalline materials, with algorithmic and computational improvements over the previously available software in the field, resulting in a speed increase of one order of magnitude. This new algorithm and implementation can therefore be…
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Pharmacophores are widely used to describe protein-ligand interactions, and the Grids of Pharmacophore Interaction Fields (GRAIL) method extends this concept by representing binding pockets as interpretable sets of interaction type-specific pharmacophoric maps. In this work, we propose a hybrid framework for binding…
Nedra Mekni, Hosein Fooladi, Ugo Perricone, Thierry Langer
Machine learning models are employed to enhance the speed and provide novel insights in drug discovery due to their demonstrated effectiveness in predicting properties of small molecules like pKa, solubility, and binding affinity. These approaches accelerate drug discovery by helping researchers efficiently identify…
Maria Boulougouri, Pierre Vandergheynst, Daniel Probst
Computational representation of molecules can take many forms, including graphs, stringencodings of graphs, binary vectors, or learned embeddings in the form of real-valued vectors. These representations are then used in downstream classification and regression tasks using a wide range of machine-learning models.…
Zachary Humphreys, Xenophon Evangelopoulos, Stavros Gerolymatos, Edward O. Pyzer-Knapp + 1 more
Graph neural networks have recently met huge success in various inference tasks including materials property prediction amongst many others. Nevertheless, having an inherently locally-based representation capacity as they do, global representation of materials' structures can only only be achieved by expanding the…
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A directed graph (or digraph) consists of a finite vertex set 𝑉 and a set of ordered edges 𝐸 ⊆ 𝑉 × 𝑉, each edge (𝑢, 𝑣) indicating a one-way connection from 𝑢 (source) to 𝑣 (target). A bidirected graph is a generalization of an undirected graph where each edge is assigned a direction at each of its endpoints…
Jan Weinreich, Daniel Probst
In recent years, natural language processing approaches to machine learning, most prominently deep neural network-based transformers, have been extensively applied to molecular classification and regression tasks, including the prediction of pharmacokinetic and quantum-chemical properties. However, models based on deep…
Tom Brenner
Graph neural networks were used to model protein isoelectric points. Predictions contained markedly fewer outliers (predicted with errors > 0.5 pH units) compared to tools published in the literature, despite slightly higher root-mean-squared errors. This result was reproduced for graph convolutional and graph…