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Nicholas Polizzi

dblp:371/4105 · DBLP profile ↗
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1ranked-venue papers
0as first author
1since 2021 · last 2024
—ORCID · none

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

Artificial intelligence and machine learning · 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.

Interdisciplinary, comprehensive, and emerging computing
1 paper
Bioinformatics and computational biology · 100%
Artificial intelligence
1 paper
Generative modeling · 100%

Topics — the 4 heaviest of 5, each with the papers that count most for it

TopicWeightPapersLastEvidence papers
Machine learning › Generative modeling
diffusion model
0.812024
Deep Confident Steps to New Pockets: Strategies for Docking Generalization · ICLR 2024
Bioinformatics and computational biology › molecular informatics › molecular modeling › molecular docking
blind docking
0.812024
Deep Confident Steps to New Pockets: Strategies for Docking Generalization · ICLR 2024
Bioinformatics and computational biology › molecular informatics › molecular modeling
molecular docking
0.812024
Deep Confident Steps to New Pockets: Strategies for Docking Generalization · ICLR 2024
Bioinformatics and computational biology › structural bioinformatics
protein-ligand binding
0.812024
Deep Confident Steps to New Pockets: Strategies for Docking Generalization · ICLR 2024

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

synthetic data · 1.5scaling laws · 1.5diffusion model · 1.5confidence model · 1.5
YearPublicationVenuePosition
2024 Deep Confident Steps to New Pockets: Strategies for Docking Generalization
abstract
Accurate blind docking has the potential to lead to new biological breakthroughs, but for this promise to be realized, docking methods must generalize well across the proteome. Existing benchmarks, however, fail to rigorously assess generalizability. Therefore, we develop DockGen, a new benchmark based on the ligand-binding domains of proteins, and we show that existing machine learning-based docking models have very weak generalization abilities. We carefully analyze the scaling laws of ML-based docking and show that, by scaling data and model size, as well as integrating synthetic data strategies, we are able to significantly increase the generalization capacity and set new state-of-the-art performance across benchmarks. Further, we propose Confidence Bootstrapping, a new training paradigm that solely relies on the interaction between diffusion and confidence models and exploits the multi-resolution generation process of diffusion models. We demonstrate that Confidence Bootstrapping significantly improves the ability of ML-based docking methods to dock to unseen protein classes, edging closer to accurate and generalizable blind docking methods.
Gabriele Corso, Arthur Deng, Nicholas Polizzi, Regina Barzilay, Tommi S. Jaakkola
ICLR3