相关论文: Attentive cross-modal paratope prediction

Computational antibody design seeks to automatically create an antibody that binds to an antigen. The binding affinity is governed by the 3D binding interface where antibody residues (paratope) closely interact with antigen residues…

Antibody co-design represents a critical frontier in drug development, where accurate prediction of both 1D sequence and 3D structure of complementarity-determining regions (CDRs) is essential for targeting specific epitopes. Despite recent…

Predicting human interaction is challenging as the on-going activity has to be inferred based on a partially observed video. Essentially, a good algorithm should effectively model the mutual influence between the two interacting subjects.…

Nanobodies (Nb) are monomeric heavy-chain fragments derived from heavy-chain only antibodies naturally found in Camelids and Sharks. Their considerably small size (~3-4 nm; 13 kDa) and favorable biophysical properties make them attractive…

In the field of antibody engineering, an essential task is to design a novel antibody whose paratopes bind to a specific antigen with correct epitopes. Understanding antibody structure and its paratope can facilitate a mechanistic…

Attending to what is relevant is fundamental to both the mammalian brain and modern machine learning models such as Transformers. Yet, determining relevance remains a core challenge, traditionally offloaded to learning algorithms like…

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…

The toxins associated with infectious diseases are potential targets for inhibitors which have the potential for prophylactic or therapeutic use. Many antibodies have been generated for this purpose, and the objective of this study was to…

Multi-modal data comprising imaging (MRI, fMRI, PET, etc.) and non-imaging (clinical test, demographics, etc.) data can be collected together and used for disease prediction. Such diverse data gives complementary information about the…

Neural IR architectures, particularly cross-encoders, are highly effective models whose internal mechanisms are mostly unknown. Most works trying to explain their behavior focused on high-level processes (e.g., what in the input influences…

Predicting compound-protein affinity is critical for accelerating drug discovery. Recent progress made by machine learning focuses on accuracy but leaves much to be desired for interpretability. Through molecular contacts underlying…

Predicting the behaviors of other agents on the road is critical for autonomous driving to ensure safety and efficiency. However, the challenging part is how to represent the social interactions between agents and output different possible…

Predicting high-fidelity future human poses, from a historically observed sequence, is decisive for intelligent robots to interact with humans. Deep end-to-end learning approaches, which typically train a generic pre-trained model on…

In line with recent advances in neural drug design and sensitivity prediction, we propose a novel architecture for interpretable prediction of anticancer compound sensitivity using a multimodal attention-based convolutional encoder. Our…

Accurate identification of protein nucleic-acid-binding residues poses a significant challenge with important implications for various biological processes and drug design. Many typical computational methods for protein analysis rely on a…

Providing high quality explanations for AI predictions based on machine learning is a challenging and complex task. To work well it requires, among other factors: selecting a proper level of generality/specificity of the explanation;…

The human brain is able to learn, generalize, and predict crossmodal stimuli. Learning by expectation fine-tunes crossmodal processing at different levels, thus enhancing our power of generalization and adaptation in highly dynamic…

Prostate cancer biopsy benefits from accurate fusion of transrectal ultrasound (TRUS) and magnetic resonance (MR) images. In the past few years, convolutional neural networks (CNNs) have been proved powerful in extracting image features…

Metasurfaces have provided a novel and promising platform for the realization of compact and large-scale optical devices. The conventional metasurface design approach assumes periodic boundary conditions for each element, which is…

Predictive coding (PC) is a brain-inspired local learning algorithm that has recently been suggested to provide advantages over backpropagation (BP) in biologically relevant scenarios. While theoretical work has mainly focused on showing…