Demo Data from EDBT 2026 / reviewers in the wild / expert
Shuanghong Xue
dblp:371/4263
· DBLP profile ↗
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
| Topic | Weight | Papers | Last | Evidence papers |
|---|---|---|---|---|
Machine learning › Generative modeling
autoregressive model |
0.8 | 1 | 2024 | Molecule Design by Latent Prompt Transformer · NeurIPS 2024 |
Machine learning › Generative modeling › molecular generation
conditional molecular generation |
0.8 | 1 | 2024 | Molecule Design by Latent Prompt Transformer · NeurIPS 2024 |
Machine learning › Generative modeling
molecular generation |
0.8 | 1 | 2024 | Molecule Design by Latent Prompt Transformer · NeurIPS 2024 |
Machine learning › Generative modeling › autoregressive model
transformer-based generation |
0.8 | 1 | 2024 | Molecule Design by Latent Prompt Transformer · NeurIPS 2024 |
Bioinformatics and computational biology
drug discovery |
0.2 | 1 | 2024 | 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
| Year | Publication | Venue | Position |
|---|---|---|---|
| 2024 | Molecule Design by Latent Prompt TransformerabstractThis 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 |
NeurIPS | 6 |