相关论文: High throughput screening with machine learning

Motion forecasting for autonomous driving is a challenging task because complex driving scenarios result in a heterogeneous mix of static and dynamic inputs. It is an open problem how best to represent and fuse information about road…

Spectroscopic properties of molecules holds great importance for the description of the molecular response under the effect of an UV/Vis electromagnetic radiation. Computationally expensive ab initio (e.g. MultiConfigurational SCF, Coupled…

With the rise of large-scale foundation models, efficiently adapting them to downstream tasks remains a central challenge. Linear probing, which freezes the backbone and trains a lightweight head, is computationally efficient but often…

The recent rise of generative artificial intelligence (AI), powered by Transformer networks, has achieved remarkable success in natural language processing, computer vision, and graphics. However, the application of Transformers in…

We introduce machine learning models of quantum mechanical observables of atoms in molecules. Instant out-of-sample predictions for proton and carbon nuclear chemical shifts, atomic core level excitations, and forces on atoms reach…

Conformal prediction constructs a set of labels instead of a single point prediction, while providing a probabilistic coverage guarantee. Beyond the coverage guarantee, adaptiveness to example difficulty is an important property. It means…

We introduce IntFold, a controllable foundation model for general and specialized biomolecular structure prediction. Utilizing a high-performance custom attention kernel, IntFold achieves accuracy comparable to the state-of-the-art…

One key task in virtual screening is to accurately predict the binding affinity ($\triangle$$G$) of protein-ligand complexes. Recently, deep learning (DL) has significantly increased the predicting accuracy of scoring functions due to the…

Benefiting from powerful convolutional neural networks (CNNs), learning-based image inpainting methods have made significant breakthroughs over the years. However, some nature of CNNs (e.g. local prior, spatially shared parameters) limit…

Constructing appropriate representations of molecules lies at the core of numerous tasks such as material science, chemistry and drug designs. Recent researches abstract molecules as attributed graphs and employ graph neural networks (GNN)…

Attention mechanisms in deep neural networks have achieved excellent performance on sequence-prediction tasks. Here, we show that these recently-proposed attention-based mechanisms---in particular, the Transformer with its parallelizable…

Vision Transformers are at the heart of the current surge of interest in foundation models for histopathology. They process images by breaking them into smaller patches following a regular grid, regardless of their content. Yet, not all…

Recent advancements in immune sequencing and experimental techniques are generating extensive T cell receptor (TCR) repertoire data, enabling the development of models to predict TCR binding specificity. Despite the computational challenges…

When training transformers on graph-structured data, incorporating information about the underlying topology is crucial for good performance. Topological masking, a type of relative position encoding, achieves this by upweighting or…

Recent research on predicting the binding affinity between drug molecules and proteins use representations learned, through unsupervised learning techniques, from large databases of molecule SMILES and protein sequences. While these…

In the quest to understand how structure and dynamics are connected in glasses, a number of machine learning based methods have been developed that predict dynamics in supercooled liquids. These methods include both increasingly complex…

The binding between proteins and ligands plays a crucial role in the realm of drug discovery. Previous deep learning approaches have shown promising results over traditional computationally intensive methods, but resulting in poor…

Molecular property prediction with deep learning has gained much attention over the past years. Owing to the scarcity of labeled molecules, there has been growing interest in self-supervised learning methods that learn generalizable…

In recommender systems, models mostly use a combination of embedding layers and multilayer feedforward neural networks. The high-dimensional sparse original features are downscaled in the embedding layer and then fed into the fully…

Transformers are a popular choice for classification tasks and as backbones for object detection tasks. However, their high latency brings challenges in their adaptation to lightweight object detection systems. We present an approximation…