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Simon Steshin

dblp:358/9815 · DBLP profile ↗
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1ranked-venue papers
1as first author
1since 2021 · last 2023
—ORCID · none

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

Artificial intelligence and machine learning · 1 · 1 first-author · 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.

Interdisciplinary, comprehensive, and emerging computing
1 paper
Bioinformatics and computational biology · 100%

Topics — the 4 heaviest of 4, each with the papers that count most for it

TopicWeightPapersLastEvidence papers
Bioinformatics and computational biology
drug discovery
0.712023
Lo-Hi: Practical ML Drug Discovery Benchmark · NeurIPS 2023
Bioinformatics and computational biology › drug discovery › drug screening
hit identification
0.712023
Lo-Hi: Practical ML Drug Discovery Benchmark · NeurIPS 2023
Bioinformatics and computational biology › drug discovery › molecular optimization
lead optimization
0.712023
Lo-Hi: Practical ML Drug Discovery Benchmark · NeurIPS 2023
Bioinformatics and computational biology
molecular property prediction
0.712023
Lo-Hi: Practical ML Drug Discovery Benchmark · NeurIPS 2023

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

molecular splitting · 0.7machine learning benchmarking · 0.7balanced vertex minimum k-cut · 0.7
YearPublicationVenuePosition
2023 Lo-Hi: Practical ML Drug Discovery Benchmark
abstract
Finding new drugs is getting harder and harder. One of the hopes of drug discovery is to use machine learning models to predict molecular properties. That is why models for molecular property prediction are being developed and tested on benchmarks such as MoleculeNet. However, existing benchmarks are unrealistic and are too different from applying the models in practice. We have created a new practical \emph{Lo-Hi} benchmark consisting of two tasks: Lead Optimization (Lo) and Hit Identification (Hi), corresponding to the real drug discovery process. For the Hi task, we designed a novel molecular splitting algorithm that solves the Balanced Vertex Minimum $k$-Cut problem. We tested state-of-the-art and classic ML models, revealing which works better under practical settings. We analyzed modern benchmarks and showed that they are unrealistic and overoptimistic.Review: https://openreview.net/forum?id=H2Yb28qGLVLo-Hi benchmark: https://github.com/SteshinSS/lohi_neurips2023Lo-Hi splitter library: https://github.com/SteshinSS/lohi_splitter
Simon Steshin
NeurIPS1