Andrej Lamov

dblp:313/9809 · DBLP profile ↗
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1ranked-venue papers
0as first author
1since 2021 · last 2022
—ORCID · none

Domains — the database's venue-derived domains; a paper can count in several

Artificial intelligence and machine learning · 1 · 1 since 2021Databases, data management, data science and information retrieval · 1 · 1 since 2021

Expertise — from the expertise taxonomy: the topics of the expert's papers under the CCF categories. A weight counts papers with recency: 1 for a paper about the topic, 0.3 when the topic is its context, halved every five years.

Artificial intelligence
1 paper
3D vision · 50% Graph learning · 50%
Interdisciplinary, comprehensive, and emerging computing
1 paper
Medical and health informatics · 100%

Topics — the 3 heaviest of 3, each with the papers that count most for it

TopicWeightPapersLastEvidence papers
Computer vision › 3D vision
geometric deep learning
0.612022
ChemicalX: A Deep Learning Library for Drug Pair Scoring · KDD 2022
Machine learning › Graph learning › molecular representation learning › molecular graph learning
molecular graph neural network
0.612022
ChemicalX: A Deep Learning Library for Drug Pair Scoring · KDD 2022
Medical and health informatics › drug safety
drug-drug interaction prediction
0.612022
ChemicalX: A Deep Learning Library for Drug Pair Scoring · KDD 2022

Methods — techniques the papers use, named apart from their topics

pytorch · 1.1graph neural network · 1.1
YearPublicationVenuePosition
2022 ChemicalX: A Deep Learning Library for Drug Pair Scoring
abstract
In this paper, we introduce ChemicalX, a PyTorch-based deep learning library designed for providing a range of state of the art models to solve the drug pair scoring task. The primary objective of the library is to make deep drug pair scoring models accessible to machine learning researchers and practitioners in a streamlined framework. The design of ChemicalX reuses existing high level model training utilities, geometric deep learning, and deep chemistry layers from the PyTorch ecosystem. Our system provides neural network layers, custom pair scoring architectures, data loaders, and batch iterators for end users. We showcase these features with example code snippets and case studies to highlight the characteristics of ChemicalX. A range of experiments on real world drug-drug interaction, polypharmacy side effect, and combination synergy prediction tasks demonstrate that the models available in ChemicalX are effective at solving the pair scoring task. Finally, we show that ChemicalX could be used to train and score machine learning models on large drug pair datasets with hundreds of thousands of compounds on commodity hardware.
Benedek Rozemberczki, Charles Tapley Hoyt, Anna Gogleva, Piotr Grabowski, Klas Karis, Andrej Lamov, Andriy Nikolov, Sebastian Nilsson, Michaël Ughetto, Yu Wang 0160, Tyler Derr, Benjamin M. Gyori
KDD6