相关论文: SemiRetro: Semi-template framework boosts deep ret…

Federated Learning (FL) is an emerging paradigm that enables distributed users to collaboratively and iteratively train machine learning models without sharing their private data. Motivated by the effectiveness and robustness of…

Reinforcement learning (RL) has emerged as an effective paradigm for enhancing model reasoning. However, existing RL methods like GRPO typically rely on unstructured self-sampling to fit scalar rewards, often producing inefficient rollouts…

Graph Neural Networks (GNNs) have been widely applied in the semi-supervised node classification task, where a key point lies in how to sufficiently leverage the limited but valuable label information. Most of the classical GNNs solely use…

Retrosynthesis is a technique to plan the chemical synthesis of organic molecules, for example drugs, agro- and fine chemicals. In retrosynthesis, a search tree is built by analysing molecules recursively and dissecting them into simpler…

Chemical synthesis remains a critical bottleneck in the discovery and manufacture of functional small molecules. AI-based synthesis planning models could be a potential remedy to find effective syntheses, and have made progress in recent…

Graph Transformers have recently attracted attention for molecular property prediction by combining the inductive biases of graph neural networks (GNNs) with the global receptive field of Transformers. However, many existing hybrid…

The predictive accuracy of density functional theory (DFT) for alloy formation enthalpies is often limited by intrinsic energy resolution errors, particularly in ternary phase stability calculations. In this work, we present a machine…

Exploring a substantial amount of unlabeled data, semi-supervised learning (SSL) boosts the recognition performance when only a limited number of labels are provided. However, traditional methods assume that the data distribution is…

Non-autoregressive models generate target words in a parallel way, which achieve a faster decoding speed but at the sacrifice of translation accuracy. To remedy a flawed translation by non-autoregressive models, a promising approach is to…

State-of-the-art semi-supervised learning (SSL) approaches rely on highly confident predictions to serve as pseudo-labels that guide the training on unlabeled samples. An inherent drawback of this strategy stems from the quality of the…

Federated Learning (FL) enables collaborative model training across decentralized clients without sharing private data. However, FL suffers from biased global models due to non-IID and long-tail data distributions. We propose…

Rectified Flow (RF) models have advanced high-quality image and video synthesis via optimal transport theory. However, when applied to image-to-image translation, they still depend on costly multi-step denoising, hindering real-time…

Graph Convolutional Networks (GCNs) and subsequent variants have been proposed to solve tasks on graphs, especially node classification tasks. In the literature, however, most tricks or techniques are either briefly mentioned as…

In this paper we describe the implementation of semi-structured deep distributional regression, a flexible framework to learn conditional distributions based on the combination of additive regression models and deep networks. Our…

Due to inappropriate sample selection and limited training data, a distribution shift often exists between the training and test sets. This shift can adversely affect the test performance of Graph Neural Networks (GNNs). Existing approaches…

The proliferation of extensive neural network architectures, particularly deep learning models, presents a challenge in terms of resource-intensive training. GPU memory constraints have become a notable bottleneck in training such sizable…

Neural end-to-end TTS can generate very high-quality synthesized speech, and even close to human recording within similar domain text. However, it performs unsatisfactory when scaling it to challenging test sets. One concern is that the…

End-to-end autonomous driving has emerged as a dominant paradigm, yet its highly entangled black-box models pose significant challenges in terms of interpretability and safety assurance. To improve model transparency and training…

Table structure recognition is a crucial part of document image analysis domain. Its difficulty lies in the need to parse the physical coordinates and logical indices of each cell at the same time. However, the existing methods are…

In silico tools are important for generating novel hypotheses and exploring alternatives in de novo metabolic pathway design. However, while many computational frameworks have been proposed for retrobiosynthesis, few successful examples of…