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

Peptides play a crucial role in the drug design and discovery whether as a therapeutic modality or a delivery agent. Non-natural amino acids (NNAAs) have been used to enhance the peptide properties from binding affinity, plasma stability to…

Peptide compounds demonstrate considerable potential as therapeutic agents due to their high target affinity and low toxicity, yet their drug development is constrained by their low membrane permeability. Molecular weight and peptide length…

Peptides play a pivotal role in a wide range of biological activities through participating in up to 40% protein-protein interactions in cellular processes. They also demonstrate remarkable specificity and efficacy, making them promising…

Despite deep learning's success in chemistry, its impact is hindered by a lack of interpretability and an inability to resolve activity cliffs, where minor structural nuances trigger drastic property shifts. Current representation learning,…

Drug discovery is a highly complicated process, and it is unfeasible to fully commit it to the recently developed molecular generation methods. Deep learning-based lead optimization takes expert knowledge as a starting point, learning from…

Often the development of novel functional peptides is not amenable to high throughput or purely computational screening methods. Peptides must be synthesized one at a time in a process that does not generate large amounts of data. One way…

Peptides, short chains of amino acid residues, play a vital role in numerous biological processes by interacting with other target molecules, offering substantial potential in drug discovery. In this work, we present PepFlow, the first…

Peptide vaccines are growing in significance for fighting diverse diseases. Machine learning has improved the identification of peptides that can trigger immune responses, and the main challenge of peptide vaccine design now lies in…

Positional embeddings (PE) play a crucial role in Vision Transformers (ViTs) by providing spatial information otherwise lost due to the permutation invariant nature of self attention. While absolute positional embeddings (APE) have shown…

Technology mapping is a critical yet challenging stage in logic synthesis. While Large Language Models (LLMs) have been applied to generate optimization scripts, their potential for core algorithm enhancement remains untapped. We introduce…

Molecular representation learning aims to learn vector embeddings that capture molecular structure and geometry, thereby enabling property prediction and downstream scientific applications. In many AI for science tasks, labeled data are…

Evolutionary algorithms serve as a powerful paradigm for tackling optimization challenges, yet their reliance on manually engineered heuristics inherently limits their adaptability across diverse landscapes. However, the transition from the…

The discovery of peptides having high biological activity is very challenging mainly because there is an enormous diversity of compounds and only a minority have the desired properties. To lower cost and reduce the time to obtain promising…

Generative deep learning techniques have demonstrated an impressive capacity for tackling biomolecular design problems in recent years. Despite their high performance, however, they still suffer from a lack of interpretability and rigorous…

Dynamic Optimization Problems (DOPs) are challenging to address due to their complex nature, i.e., dynamic environment variation. Evolutionary Computation methods are generally advantaged in solving DOPs since they resemble dynamic…

Peptides are biomolecules comprised of amino acids that play an important role in our body. In recent years, peptides have received extensive attention in drug design and synthesis, and peptide prediction tasks help us better search for…

Given the emerging global threat of antimicrobial resistance, new methods for next-generation antimicrobial design are urgently needed. We report a peptide generation framework PepCVAE, based on a semi-supervised variational autoencoder…

During the training phase of machine learning (ML) models, it is usually necessary to configure several hyperparameters. This process is computationally intensive and requires an extensive search to infer the best hyperparameter set for the…

Robust waypoint prediction is crucial for mobile robots operating in open-world, safety-critical settings. While Imitation Learning (IL) methods have demonstrated great success in practice, they are susceptible to distribution shifts: the…

Data Darwinism (Part I) established a ten-level hierarchy for data processing, showing that stronger processing can unlock greater data value. However, that work relied on manually designed strategies for a single category. Modern…