相关论文: An Equivariant Pretrained Transformer for Unified …

With the growth of the academic engines, the mining and analysis acquisition of massive researcher data, such as collaborator recommendation and researcher retrieval, has become indispensable. It can improve the quality of services and…

In this study, we demonstrate the application of a hybrid Vision Transformer (ViT) model, pretrained on ImageNet, on an electroencephalogram (EEG) regression task. Despite being originally trained for image classification tasks, when…

Pre-trained models have been successful in many protein engineering tasks. Most notably, sequence-based models have achieved state-of-the-art performance on protein fitness prediction while structure-based models have been used…

Accurately predicting enzyme functionality remains one of the major challenges in computational biology, particularly for enzymes with limited structural annotations or sequence homology. We present a novel multimodal Quantum Machine…

Point clouds are versatile representations of 3D objects and have found widespread application in science and engineering. Many successful deep-learning models have been proposed that use them as input. The domain of chemical and materials…

Learning meaningful protein representation is important for a variety of biological downstream tasks such as structure-based drug design. Having witnessed the success of protein sequence pretraining, pretraining for structural data which is…

We introduceGraphGPT, a novel self-supervised generative pre-trained model for graph learning based on the Graph Eulerian Transformer (GET). First, we propose GET, which combines a standard transformer encoder or decoder architecture with…

Predicting the binding sites of target proteins plays a fundamental role in drug discovery. Most existing deep-learning methods consider a protein as a 3D image by spatially clustering its atoms into voxels and then feed the voxelized…

Vision Transformers (ViTs) have gained rapid adoption in computational pathology for their ability to model long-range dependencies through self-attention, addressing the limitations of convolutional neural networks that excel at local…

The shape of a molecule determines its physicochemical and biological properties. However, it is often underrepresented in standard molecular representation learning approaches. Here, we propose using the Euler Characteristic Transform…

Machine Learning-guided solutions for protein learning tasks have made significant headway in recent years. However, success in scientific discovery tasks is limited by the accessibility of well-defined and labeled in-domain data. To tackle…

Learning from 3D protein structures has gained wide interest in protein modeling and structural bioinformatics. Unfortunately, the number of available structures is orders of magnitude lower than the training data sizes commonly used in…

The popularity of pre-trained large models has revolutionized downstream tasks across diverse fields, such as language, vision, and multi-modality. To minimize the adaption cost for downstream tasks, many Parameter-Efficient Fine-Tuning…

When manipulating three-dimensional data, it is possible to ensure that rotational and translational symmetries are respected by applying so-called SE(3)-equivariant models. Protein structure prediction is a prominent example of a task…

Protein language models (pLMs) produce per-residue representations that capture evolutionary and structural information, yet their mean-pooled sequence embeddings are not explicitly trained to reflect functional, evolutionary or structural…

Establishing the relationship between 3D structures and the energy states of molecular systems has proven to be a promising approach for learning 3D molecular representations. However, existing methods are limited to modeling the molecular…

Inference-time computation techniques, analogous to human System 2 Thinking, have recently become popular for improving model performances. However, most existing approaches suffer from several limitations: they are modality-specific (e.g.,…

Molecular dynamics (MD) simulations underpin modern computational drug discovery, materials science, and biochemistry. Recent machine learning models provide high-fidelity MD predictions without the need to repeatedly solve quantum…

Small-molecule foundation models are typically pretrained on standalone molecular data, unlike vision and language models that often benefit from cross-modal or relational supervision. Protein-ligand co-folding provides a molecular analogue…

How can prior knowledge on the transformation invariances of a domain be incorporated into the architecture of a neural network? We propose Equivariant Transformers (ETs), a family of differentiable image-to-image mappings that improve the…