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Shuanghong Xue

dblp:371/4263 · 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 · 100%
Interdisciplinary, comprehensive, and emerging computing
1 paper
Bioinformatics and computational biology · 100%

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

TopicWeightPapersLastEvidence papers
Machine learning › Generative modeling
autoregressive model
0.812024
Molecule Design by Latent Prompt Transformer · NeurIPS 2024
Machine learning › Generative modeling › molecular generation
conditional molecular generation
0.812024
Molecule Design by Latent Prompt Transformer · NeurIPS 2024
Machine learning › Generative modeling
molecular generation
0.812024
Molecule Design by Latent Prompt Transformer · NeurIPS 2024
Machine learning › Generative modeling › autoregressive model
transformer-based generation
0.812024
Molecule Design by Latent Prompt Transformer · NeurIPS 2024
Bioinformatics and computational biology
drug discovery
0.212024
Molecule Design by Latent Prompt Transformer · NeurIPS 2024

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

posterior sampling · 1.5online learning · 1.5maximum likelihood estimation · 1.5latent prompt · 1.5
YearPublicationVenuePosition
2024 Molecule Design by Latent Prompt Transformer
abstract
This work explores the challenging problem of molecule design by framing it as a conditional generative modeling task, where target biological properties or desired chemical constraints serve as conditioning variables. We propose the Latent Prompt Transformer (LPT), a novel generative model comprising three components: (1) a latent vector with a learnable prior distribution modeled by a neural transformation of Gaussian white noise; (2) a molecule generation model based on a causal Transformer, which uses the latent vector as a prompt; and (3) a property prediction model that predicts a molecule's target properties and/or constraint values using the latent prompt. LPT can be learned by maximum likelihood estimation on molecule-property pairs. During property optimization, the latent prompt is inferred from target properties and constraints through posterior sampling and then used to guide the autoregressive molecule generation. After initial training on existing molecules and their properties, we adopt an online learning algorithm to progressively shift the model distribution towards regions that support desired target properties. Experiments demonstrate that LPT not only effectively discovers useful molecules across single-objective, multi-objective, and structure-constrained optimization tasks, but also exhibits strong sample efficiency.
Deqian Kong, Jianwen Xie, Edouardo Honig, Shuanghong Xue, Pei Lin, Sanping Zhou, Nanning Zheng 0001, Ying Nian Wu
NeurIPS6