相关论文: PepEVOLVE: Position-Aware Dynamic Peptide Optimiza…

Cyclic peptides offer inherent advantages in pharmaceuticals. For example, cyclic peptides are more resistant to enzymatic hydrolysis compared to linear peptides and usually exhibit excellent stability and affinity. Although deep generative…

We consider distributed optimization under communication constraints for training deep learning models. We propose a new algorithm, whose parameter updates rely on two forces: a regular gradient step, and a corrective direction dictated by…

A promising way to improve the sample efficiency of reinforcement learning is model-based methods, in which many explorations and evaluations can happen in the learned models to save real-world samples. However, when the learned model has a…

Therapeutic peptides have proven to have great pharmaceutical value and potential in recent decades. However, methods of AI-assisted peptide drug discovery are not fully explored. To fill the gap, we propose a target-aware peptide design…

In recent years, there has been an explosion of research on the application of deep learning to the prediction of various peptide properties, due to the significant development and market potential of peptides. Molecular dynamics has…

We propose a novel approach for predicting protein-peptide interactions using a bi-modal transformer architecture that learns an inter-facial joint distribution of residual contacts. The current data sets for crystallized protein-peptide…

3D-aware visual pretraining has proven effective in improving the performance of downstream robotic manipulation tasks. However, existing methods are constrained to Euclidean embedding spaces, whose flat geometry limits their ability to…

While the modeling of pair-wise relations has been widely studied in multi-agent interacting systems, its ability to capture higher-level and larger-scale group-wise activities is limited. In this paper, we propose a group-aware relational…

Evolution has produced an astonishing diversity of species, each filling a different niche. Algorithms like MAP-Elites mimic this divergent evolutionary process to find a set of behaviorally diverse but high-performing solutions, called the…

As a cornerstone in the Evolutionary Computation (EC) domain, Differential Evolution (DE) is known for its simplicity and effectiveness in handling challenging black-box optimization problems. While the advantages of DE are well-recognized,…

Recent advances in large language models (LLMs) have enhanced their ability to process long input contexts. This development is particularly crucial for tasks that involve retrieving knowledge from an external datastore, which can result in…

Deep learning holds a big promise for optimizing existing peptides with more desirable properties, a critical step towards accelerating new drug discovery. Despite the recent emergence of several optimized Antimicrobial peptides(AMP)…

Large-scale pre-trained transformers have demonstrated remarkable success in various computer vision tasks. However, it is still highly challenging to fully fine-tune these models for downstream tasks due to their high computational and…

Predicting the binding structure of a small molecule ligand to a protein -- a task known as molecular docking -- is critical to drug design. Recent deep learning methods that treat docking as a regression problem have decreased runtime…

Information of localization properties of eigenvectors of the complex network has applicability in many different areas which include networks centrality measures, spectral partitioning, development of approximation algorithms, and disease…

Large language models have become drivers of evolutionary search, but most systems rely on a fixed, prompt-elicited policy to sample next candidates. This limits adaptation in practical engineering and research tasks, where evaluations are…

For regular Pareto Fronts (PFs), such as those that are smooth, continuous, and uniformly distributed, using fixed weight vectors is sufficient for multi-objective optimization approaches using decomposition. However, when encountering…

Multi-vehicle pursuit (MVP) such as autonomous police vehicles pursuing suspects is important but very challenging due to its mission and safety critical nature. While multi-agent reinforcement learning (MARL) algorithms have been proposed…

Optimizing functions without access to gradients is the remit of black-box methods such as evolution strategies. While highly general, their learning dynamics are often times heuristic and inflexible - exactly the limitations that…

Peptide classification tasks, such as predicting toxicity and HIV inhibition, are fundamental to bioinformatics and drug discovery. Traditional approaches rely heavily on handcrafted encodings of one-dimensional (1D) peptide sequences,…