相关论文: Retrosynthesis Prediction with Local Template Retr…

Substring kernels are classical tools for representing biological sequences or text. However, when large amounts of annotated data are available, models that allow end-to-end training such as neural networks are often preferred. Links…

Dynamic positron emission tomography (PET) images can reveal the distribution of tracers in the organism and the dynamic processes involved in biochemical reactions, and it is widely used in clinical practice. Despite the high effectiveness…

The Jiangmen Underground Neutrino Observatory (JUNO) is designed to determine the neutrino mass ordering and measure neutrino oscillation parameters. A precise muon reconstruction is crucial to reduce one of the major backgrounds induced by…

Dense retrieval is a basic building block of information retrieval applications. One of the main challenges of dense retrieval in real-world settings is the handling of queries containing misspelled words. A popular approach for handling…

Reinforcement learning with neural networks (RLNN) has recently demonstrated great promise for many problems, including some problems in quantum information theory. In this work, we apply RLNN to quantum hypothesis testing and determine the…

Imitation learning considerably simplifies policy synthesis compared to alternative approaches by exploiting access to expert demonstrations. For such imitation policies, errors away from the training samples are particularly critical. Even…

The task of person re-identification has recently received rising attention due to the high performance achieved by new methods based on deep learning. In particular, in the context of video-based re-identification, many state-of-the-art…

We demonstrate a machine learning approach designed to extract hidden chemistry/physics to facilitate new materials discovery. In particular, we propose a novel method for learning latent knowledge from material structure data in which…

Pretrained Graph Neural Networks have been widely adopted for various molecular property prediction tasks. Despite their ability to encode structural and relational features of molecules, traditional fine-tuning of such pretrained GNNs on…

After the tremendous development of neural networks trained by backpropagation, it is a good time to develop other algorithms for training neural networks to gain more insights into networks. In this paper, we propose a new algorithm for…

We propose a technique to detect and generate patterns in a network of locally interacting dynamical systems. Central to our approach is a novel spatial superposition logic, whose semantics is defined over the quad-tree of a partitioned…

We analyze a dataset of retinal images using linear probes: linear regression models trained on some "target" task, using embeddings from a deep convolutional (CNN) model trained on some "source" task as input. We use this method across all…

This paper proposes a novel approach for speech signal prediction based on a recurrent neural network (RNN). Unlike existing RNN-based predictors, which operate on parametric features and are trained offline on a large collection of such…

Temporal/spatial receptive fields of models play an important role in sequential/spatial tasks. Large receptive fields facilitate long-term relations, while small receptive fields help to capture the local details. Existing methods…

Multimodal models leverage large-scale pre-training to achieve strong but still imperfect performance on tasks such as image captioning, visual question answering, and cross-modal retrieval. In this paper, we present a simple and efficient…

Synthesizability in generative molecular design remains a pressing challenge. Existing methods to assess synthesizability span heuristics-based methods, retrosynthesis models, and synthesizability-constrained molecular generation. The…

Accurate predictions of peptide retention times (RT) in liquid chromatography have many applications in mass spectrometry-based proteomics. Herein, we present DeepRT, a deep learning based software for peptide retention time prediction.…

Finding the main product of a chemical reaction is one of the important problems of organic chemistry. This paper describes a method of applying a neural machine translation model to the prediction of organic chemical reactions. In order to…

As text and code resources have expanded, large-scale pre-trained models have shown promising capabilities in code generation tasks, typically employing supervised fine-tuning with problem statement-program pairs. However, increasing model…

Molecular geometry prediction of flexible molecules, or conformer search, is a long-standing challenge in computational chemistry. This task is of great importance for predicting structure-activity relationships for a wide variety of…