Bangji Yang

dblp:408/5366 · DBLP profile ↗
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1ranked-venue papers
0as 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 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.

Interdisciplinary, comprehensive, and emerging computing
1 paper
Bioinformatics and computational biology · 87% Computational science and engineering · 13%
Artificial intelligence
1 paper
Generative modeling · 100%

Topics — the 5 heaviest of 6, each with the papers that count most for it

TopicWeightPapersLastEvidence papers
Machine learning › Generative modeling
diffusion model
0.912025
Simultaneous Modeling of Protein Conformation and Dynamics via Autoregression · NeurIPS 2025
Machine learning › Generative modeling › diffusion model › geometric diffusion model
SE(3) diffusion model
0.912025
Simultaneous Modeling of Protein Conformation and Dynamics via Autoregression · NeurIPS 2025
Bioinformatics and computational biology › structural bioinformatics › protein conformational analysis
protein conformation generation
0.912025
Simultaneous Modeling of Protein Conformation and Dynamics via Autoregression · NeurIPS 2025
Bioinformatics and computational biology › structural biology › protein structure and function
protein structure and dynamics
0.912025
Simultaneous Modeling of Protein Conformation and Dynamics via Autoregression · NeurIPS 2025
Computational science and engineering › computational chemistry › molecular simulation
molecular dynamics
0.312025
Simultaneous Modeling of Protein Conformation and Dynamics via Autoregression · NeurIPS 2025

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

transformer · 1.7diffusion model · 1.7autoregressive model · 1.7
YearPublicationVenuePosition
2025 Simultaneous Modeling of Protein Conformation and Dynamics via Autoregression
abstract
Understanding protein dynamics is critical for elucidating their biological functions. The increasing availability of molecular dynamics (MD) data enables the training of deep generative models to efficiently explore the conformational space of proteins. However, existing approaches either fail to explicitly capture the temporal dependencies between conformations or do not support direct generation of time-independent samples. To address these limitations, we introduce *ConfRover*, an autoregressive model that simultaneously learns protein conformation and dynamics from MD trajectory data, supporting both time-dependent and time-independent sampling. At the core of our model is a modular architecture comprising: (i) an *encoding layer*, adapted from protein folding models, that embeds protein-specific information and conformation at each time frame into a latent space; (ii) a *temporal module*, a sequence model that captures conformational dynamics across frames; and (iii) an SE(3) diffusion model as the *structure decoder*, generating conformations in continuous space. Experiments on ATLAS, a large-scale protein MD dataset of diverse structures, demonstrate the effectiveness of our model in learning conformational dynamics and supporting a wide range of downstream tasks. *ConfRover* is the first model to sample both protein conformations and trajectories within a single framework, offering a novel and flexible approach for learning from protein MD data.
Yuning Shen, Huizhuo Yuan, Bangji Yang, Quanquan Gu
NeurIPS5