Antibody design using deep learning: from sequence and structure design to affinity maturation

S Joubbi, A Micheli, P Milazzo, G Maccari… - Briefings in …, 2024 - academic.oup.com
Deep learning has achieved impressive results in various fields such as computer vision
and natural language processing, making it a powerful tool in biology. Its applications now …

On statistical rates and provably efficient criteria of latent diffusion transformers (dits)

JYC Hu, W Wu, Z Li, Z Song, H Liu - arXiv preprint arXiv:2407.01079, 2024 - arxiv.org
We investigate the statistical and computational limits of latent\textbf {Di} ffusion\textbf {T}
ransformers (\textbf {DiT} s) under the low-dimensional linear latent space assumption …

Differentially private kernel density estimation

E Liu, JYC Hu, A Reneau, Z Song, H Liu - arXiv preprint arXiv:2409.01688, 2024 - arxiv.org
We introduce a refined differentially private (DP) data structure for kernel density estimation
(KDE), offering not only improved privacy-utility tradeoff but also better efficiency over prior …

Aligning target-aware molecule diffusion models with exact energy optimization

S Gu, M Xu, A Powers, W Nie, T Geffner, K Kreis… - arXiv preprint arXiv …, 2024 - arxiv.org
Generating ligand molecules for specific protein targets, known as structure-based drug
design, is a fundamental problem in therapeutics development and biological discovery …

Sequence-Augmented SE (3)-Flow Matching For Conditional Protein Backbone Generation

G Huguet, J Vuckovic, K Fatras… - arXiv preprint arXiv …, 2024 - arxiv.org
Proteins are essential for almost all biological processes and derive their diverse functions
from complex 3D structures, which are in turn determined by their amino acid sequences. In …

ProteinBench: A Holistic Evaluation of Protein Foundation Models

F Ye, Z Zheng, D Xue, Y Shen, L Wang, Y Ma… - arXiv preprint arXiv …, 2024 - arxiv.org
Recent years have witnessed a surge in the development of protein foundation models,
significantly improving performance in protein prediction and generative tasks ranging from …

Computational design of target-specific linear peptide binders with TransformerBeta

H Zhao, FA Aprile, B Bravi - arXiv preprint arXiv:2410.16302, 2024 - arxiv.org
The computational prediction and design of peptide binders targeting specific linear
epitopes is crucial in biological and biomedical research, yet it remains challenging due to …

Boltzmann-Aligned Inverse Folding Model as a Predictor of Mutational Effects on Protein-Protein Interactions

X Jiao, W Mao, W Jin, P Yang, H Chen… - arXiv preprint arXiv …, 2024 - arxiv.org
Predicting the change in binding free energy ($\Delta\Delta G $) is crucial for understanding
and modulating protein-protein interactions, which are critical in drug design. Due to the …

FlowPacker: Protein side-chain packing with torsional flow matching

JS Lee, PM Kim - bioRxiv, 2024 - biorxiv.org
Accurate prediction of protein side-chain conformations is necessary to understand protein
folding, proteinprotein interactions and facilitate de novo protein design. Here we apply …

Benchmarking Generative Models for Antibody Design & Exploring Log-Likelihood for Sequence Ranking

T Uçar, C Malherbe, F Gonzalez - bioRxiv, 2024 - biorxiv.org
Generative models trained on antibody sequences and structures have shown great
potential in advancing machine learning-assisted antibody engineering and drug discovery …