相关论文: AligNet: Alignment of Protein-Protein Interaction …

Accurate prediction of protein-ligand binding affinity is crucial for rapid and efficient drug development. Recently, the importance of predicting binding affinity has led to increased attention on research that models the three-dimensional…

Protein-ligand binding complexes are ubiquitous and essential to life. Protein-ligand binding affinity prediction (PLA) quantifies the binding strength between ligands and proteins, providing crucial insights for discovering and designing…

Physics-Informed Neural Networks (PINNs) provide a powerful and general framework for solving Partial Differential Equations (PDEs) by embedding physical laws into loss functions. However, training PINNs is notoriously difficult due to the…

Systems biology and systems neurophysiology in particular have recently emerged as powerful tools for a number of key applications in the biomedical sciences. Nevertheless, such models are often based on complex combinations of multiscale…

The structure of a protein is crucial in determining its functionality, and is much more conserved than sequence during evolution. A key task in structural biology is to compare protein structures in order to determine evolutionary…

Permutation symmetries of deep networks make basic operations like model merging and similarity estimation challenging. In many cases, aligning the weights of the networks, i.e., finding optimal permutations between their weights, is…

Parameter estimation remains a challenging task across many areas of engineering. Because data acquisition can often be costly, limited, or prone to inaccuracies (noise, uncertainty) it is crucial to identify sensor configurations that…

Predicting accurate protein-ligand binding affinity is important in drug discovery but remains a challenge even with computationally expensive biophysics-based energy scoring methods and state-of-the-art deep learning approaches. Despite…

Physics-informed neural networks (PINNs) provide a means of obtaining approximate solutions of partial differential equations and systems through the minimisation of an objective function which includes the evaluation of a residual function…

Since proteins carry out biological processes by interacting with other proteins, analyzing the structure of protein-protein interaction (PPI) networks could explain complex biological mechanisms, evolution, and disease. Similarly, studying…

Motivation: Protein-to-genome alignment is critical to annotating genes in non-model organisms. While there are a few tools for this purpose, all of them were developed over ten years ago and did not incorporate the latest advances in…

Computational protein design aims at constructing novel or improved functions on the structure of a given protein backbone and has important applications in the pharmaceutical and biotechnical industry. The underlying combinatorial…

Much of the alignment tuning literature is organized around optimization objectives, while the construction of alignment data is often treated implicitly. In this survey, we adopt a data centric perspective and reframe alignment tuning as a…

Physics-informed neural networks (PINNs) are a promising approach that combines the power of neural networks with the interpretability of physical modeling. PINNs have shown good practical performance in solving partial differential…

The alignment of biological networks has the potential to teach us as much about biology and disease as has sequence alignment. Sequence alignment can be optimally solved in polynomial time. In contrast, network alignment is $NP$-hard,…

Physics-informed neural networks (PINNs) have recently emerged as a prominent paradigm for solving partial differential equations (PDEs), yet their training strategies remain underexplored. While hard prioritization methods inspired by…

Network alignment is the problem of matching the nodes of two graphs, maximizing the similarity of the matched nodes and the edges between them. This problem is encountered in a wide array of applications-from biological networks to social…

Proteins are essential biological macromolecules that execute life functions. Local structural motifs, such as active sites, are the most critical components for linking structure to function and are key to understanding protein evolution…

The importance of the use of networks to model and analyse biological data and the interplay of bio-molecules is widely recognised. Consequently, many algorithms for the analysis and the comparison of networks (such as alignment algorithms)…

Protein-protein interaction (PPI) network alignment is a canonical operation to transfer biological knowledge among species. The alignment of PPI-networks has many applications, such as the prediction of protein function, detection of…