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Ilya Shenbin

3 accepted papers

2024

$\nabla^2$DFT: A Universal Quantum Chemistry Dataset of Drug-Like Molecules and a Benchmark for Neural Network Potentials

NeurIPS 2024poster

Methods of computational quantum chemistry provide accurate approximations of molecular properties crucial for computer-aided drug discovery and other areas of chemical science. However, high computational complexity limits the scalability of their applications. Neural network potentials (NNPs) are…

2022

DetIE: Multilingual Open Information Extraction Inspired by Object Detection

AAAI 2022technical

State of the art neural methods for open information extraction (OpenIE) usually extract triplets (or tuples) iteratively in an autoregressive or predicate-based manner in order not to produce duplicates. In this work, we propose a different approach to the problem that can be equally or more succes…