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Zihan Pengmei

dblp:355/2732 · DBLP profile ↗
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1ranked-venue papers
1as first author
1since 2021 · last 2025
—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.

Artificial intelligence
1 paper
Graph learning · 50% Transfer learning and domain adaptation · 50%
Interdisciplinary, comprehensive, and emerging computing
1 paper
Bioinformatics and computational biology · 100%

Topics — the 2 heaviest of 3, each with the papers that count most for it

TopicWeightPapersLastEvidence papers
Machine learning › Graph learning › graph neural network
geometric graph neural network
0.912025
Pushing the Limits of All-Atom Geometric Graph Neural Networks: Pre-Training, Scaling, and Zero-Shot Transfer · ICLR 2025
Bioinformatics and computational biology › structural bioinformatics
protein modeling
0.912025
Pushing the Limits of All-Atom Geometric Graph Neural Networks: Pre-Training, Scaling, and Zero-Shot Transfer · ICLR 2025

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

self-supervised learning · 1.7scaling laws · 1.7pre-training · 1.7
YearPublicationVenuePosition
2025 Pushing the Limits of All-Atom Geometric Graph Neural Networks: Pre-Training, Scaling, and Zero-Shot Transfer
abstract
The ability to construct transferable descriptors for molecular and biological systems has broad applications in drug discovery, molecular dynamics, and protein analysis. Geometric graph neural networks (Geom-GNNs) utilizing all-atom information have revolutionized atomistic simulations by enabling the prediction of interatomic potentials and molecular properties. Despite these advances, the application of all-atom Geom-GNNs in protein modeling remains limited due to computational constraints. In this work, we first demonstrate the potential of pre-trained Geom-GNNs as zero-shot transfer learners, effectively modeling protein systems with all-atom granularity. Through extensive experimentation to evaluate their expressive power, we characterize the scaling behaviors of Geom-GNNs across self-supervised, supervised, and unsupervised setups. Interestingly, we find that Geom-GNNs deviate from conventional power-law scaling observed in other domains, with no predictable scaling principles for molecular representation learning. Furthermore, we show how pre-trained graph embeddings can be directly used for analysis and synergize with other architectures to enhance expressive power for protein modeling.
Zihan Pengmei, Zhengyuan Shen, Zichen Wang 0002, Marcus D. Collins, Huzefa Rangwala
ICLR1