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Bongsang Kim

dblp:392/4366 · 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 4 heaviest of 5, each with the papers that count most for it

TopicWeightPapersLastEvidence papers
Machine learning › Generative modeling › molecular generation
conditional molecular generation
0.812024
Conditional Synthesis of 3D Molecules with Time Correction Sampler · NeurIPS 2024
Machine learning › Generative modeling
diffusion model
0.812024
Conditional Synthesis of 3D Molecules with Time Correction Sampler · NeurIPS 2024
Bioinformatics and computational biology › molecular informatics
molecular design
0.812024
Conditional Synthesis of 3D Molecules with Time Correction Sampler · NeurIPS 2024
Machine learning › Generative modeling › diffusion model
guided sampling
0.212024
Conditional Synthesis of 3D Molecules with Time Correction Sampler · NeurIPS 2024

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

diffusion sampling · 1.5classifier guidance · 1.5
YearPublicationVenuePosition
2024 Conditional Synthesis of 3D Molecules with Time Correction Sampler
abstract
Diffusion models have demonstrated remarkable success in various domains, including molecular generation. However, conditional molecular generation remains a fundamental challenge due to an intrinsic trade-off between targeting specific chemical properties and generating meaningful samples from the data distribution. In this work, we present Time-Aware Conditional Synthesis (TACS), a novel approach to conditional generation on diffusion models. It integrates adaptively controlled plug-and-play "online" guidance into a diffusion model, driving samples toward the desired properties while maintaining validity and stability. A key component of our algorithm is our new type of diffusion sampler, Time Correction Sampler (TCS), which is used to control guidance and ensure that the generated molecules remain on the correct manifold at each reverse step of the diffusion process at the same time. Our proposed method demonstrates significant performance in conditional 3D molecular generation and offers a promising approach towards inverse molecular design, potentially facilitating advancements in drug discovery, materials science, and other related fields.
Hojung Jung, Youngrok Park, Laura Schmid, Jaehyeong Jo, Bongsang Kim, Se-Young Yun, Jinwoo Shin
NeurIPS6