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Muratahan Aykol

dblp:267/3809 · 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.

Artificial intelligence
1 paper
Generative modeling · 77% Graph learning · 12% Learning paradigms · 12%

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

TopicWeightPapersLastEvidence papers
Machine learning › Generative modeling › diffusion model
crystal structure generation
0.812024
Generative Hierarchical Materials Search · NeurIPS 2024
Machine learning › Generative modeling
diffusion model
0.812024
Generative Hierarchical Materials Search · NeurIPS 2024
Machine learning › Graph learning
graph neural network
0.212024
Generative Hierarchical Materials Search · NeurIPS 2024
Machine learning › Learning paradigms › supervised learning
property prediction
0.212024
Generative Hierarchical Materials Search · NeurIPS 2024

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

multi-objective optimization · 0.8forward tree search · 0.8
YearPublicationVenuePosition
2024 Generative Hierarchical Materials Search
abstract
Generative models trained at scale can now produce novel text, video, and more recently, scientific data such as crystal structures. The ultimate goal for materials discovery, however, goes beyond generation: we desire a fully automated system that proposes, generates, and verifies crystal structures given a high-level user instruction. In this work, we formulate end-to-end language-to-structure generation as a multi-objective optimization problem, and propose Generative Hierarchical Materials Search (GenMS) for controllable generation of crystal structures. GenMS consists of (1) a language model that takes high-level natural language as input and generates intermediate textual information about a crystal (e.g., chemical formulae), and (2) a diffusion model that takes intermediate information as input and generates low-level continuous value crystal structures. GenMS additionally uses a graph neural network to predict properties (e.g., formation energy) from the generated crystal structures. During inference, GenMS leverages all three components to conduct a forward tree search over the space of possible structures. Experiments show that GenMS outperforms other alternatives both in satisfying user request and in generating low-energy structures. GenMS is able to generate complex structures such as double perovskites (or elpasolites), layered structures, and spinels, solely from natural language input.
Sherry Yang 0001, Simon L. Batzner, Ruiqi Gao, Muratahan Aykol, Alexander L. Gaunt, Brendan McMorrow, Danilo Jimenez Rezende, Dale Schuurmans, Igor Mordatch, Ekin Dogus Cubuk
NeurIPS4