United States

Retrosynthetic planning plays an important role in the field of organic chemistry, which could generate a synthetic route for the target product. The synthetic route is a series of reactions which are started from the available molecules. The most challenging problem in the generation of the synthetic route is the large search space of the candidate reactions. Estimating the cost of candidate reactions has been proved effectively to prune the search space, which could achieve a higher accuracy with the same search iteration. And the estimation of one reaction is comprised of the estimations of all its reactants. So, how to estimate the cost of these reactants will directly influence the quality of results. To get a better performance, we propose a new framework, named GNN-Retro, for retrosynthetic planning problem by combining graph neural networks(GNN) and the latest search algorithm. The structure of GNN in our framework could incorporate the information of neighboring molecules, which will improve the estimation accuracy of our framework. The experiments on the USPTO dataset show that our framework could outperform the state-of-the-art methods with a large margin under the same settings.

AAAI 2022

GNN-Retro: Retrosynthetic Planning with Graph Neural Networks

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ACL 2026

The 64th Annual Meeting of the Association for Computational Linguistics (ACL 2026) will take place in San Diego, California, from July 2 - 7, 2026.

technical paper

The purpose of the AAAI conference is to promote research in artificial intelligence (AI) and scientific exchange among AI researchers, practitioners, scientists, and engineers in affiliated disciplines. 

Symmetry and dominance breaking can be crucial for solving hard combinatorial search and optimisation problems, but the correctness of these techniques sometimes relies on subtle arguments. For this reason, it is desirable to produce efficient, machine-verifiable certificates that solutions have been computed correctly.
Building on the cutting planes proof system, we develop a certification method  for optimisation problems in which symmetry and dominance breaking are easily expressible. Our experimental evaluation demonstrates that we can efficiently verify fully general symmetry breaking in Boolean satisfiability (SAT) solving, thus providing, for the first time, a unified method to certify a range of advanced SAT techniques that also includes XOR and cardinality reasoning. In addition, we apply our method to maximum clique solving and constraint programming as a proof of concept that the approach applies to a wider range of combinatorial problems.

Certified Symmetry and Dominance Breaking for Combinatorial Optimisation

Current state-of-the-art cross-lingual summarization models employ multi-task learning paradigm, which works on a shared vocabulary module and relies on the self-attention mechanism to attend among tokens in two languages. However, correlation learned by self-attention is often loose and implicit, inefficient in capturing crucial cross-lingual representations between languages. The matter worsens when performing on languages with separate morphological or structural features, making the cross-lingual alignment more challenging, resulting in the performance drop. To overcome this problem, we propose a novel Knowledge-Distillation-based framework for Cross-Lingual Summarization, seeking to explicitly construct cross-lingual correlation by distilling the knowledge of the monolingual summarization teacher into the cross-lingual summarization student. Since the representations of the teacher and the student lie on two different vector spaces, we further propose a Knowledge Distillation loss using Sinkhorn Divergence, an Optimal-Transport distance, to estimate the discrepancy between those teacher and student representations. Due to the intuitively geometric nature of Sinkhorn Divergence, the student model can productively learn to align its produced cross-lingual hidden states with monolingual hidden states, hence leading to a strong correlation between distant languages. Experiments on cross-lingual summarization datasets in pairs of distant languages demonstrate that our method outperforms state-of-the-art models under both high and low-resourced settings.

Improving Neural Cross-Lingual Abstractive Summarization via Employing Optimal Transport Distance for Knowledge Distillation

The vast amount of data captured by robots in large-scale environments brings the computing and storage bottlenecks to the typical methods of modeling the spaces the robots travel in. In order to efficiently construct a compact terrain model from uncertain, incomplete point cloud data of large-scale environments, in this paper, we first propose a novel feature mapping method, named random mapping, based on the fast random construction of base functions, which can efficiently project the messy points in the low-dimensional space into the high-dimensional space where the points are approximately linearly distributed. Then, in this mapped space, we propose to learn a continuous linear regression model to represent the terrain. We show that this method can model the environments in much less computation time, memory consumption, and access time, with high accuracy. Furthermore, the models possess the generalization capabilities comparable to the performances on the training set, and its inference accuracy gradually increases as the random mapping dimension increases. To better solve the large-scale environmental modeling problem, we adopt the idea of parallel computing to train the models. This strategy greatly reduces the wall-clock time of calculation without losing much accuracy. Experiments show the effectiveness of the random mapping method and the effects of some important parameters on its performance. Moreover, we evaluate the proposed terrain modeling method based on the random mapping method and compare its performances with popular typical methods and state-of-art methods.

Random Mapping Method for Large-Scale Terrain Modeling

Weakly-supervised temporal action localization (WTAL) in untrimmed videos has emerged as a practical but challenging task since only video-level labels are available. Existing approaches typically leverage off-the-shelf segment-level features, which suffer from spatial incompleteness and temporal incoherence, thus limiting their performance. In this paper, we tackle this problem from a new perspective by enhancing segment-level representations with a simple yet effective graph convolutional network, namely action complement graph network (ACGNet). It facilitates the current video segment to perceive spatial-temporal dependencies from others that potentially convey complementary clues, implicitly mitigating the negative effects caused by the two issues above. By this means, the segment-level features are more discriminative and robust to spatial-temporal variations, contributing to higher localization accuracies. More importantly, the proposed ACGNet works as a universal module that can be flexibly plugged into different WTAL frameworks, while maintaining the end-to-end training fashion. Extensive experiments are conducted on the THUMOS'14 and ActivityNet1.2 benchmarks, where the state-of-the-art results clearly demonstrate the superiority of the proposed approach.

ACGNet: Action Complement Graph Network for Weakly-Supervised Temporal Action Localization

Active Directory is the default security management system for Windows domain networks. We study the shortest path edge interdiction problem for defending Active Directory style attack graphs. The problem is formulated as a Stackelberg game between one defender and one attacker. The attack graph contains one destination node and multiple entry nodes. The attacker's entry node is chosen by nature. The defender chooses to block a set of edges limited by his budget. The attacker then picks the shortest unblocked attack path. The defender aims to maximize the expected shortest path length for the attacker, where the expectation is taken over entry nodes.
 
 We observe that practical Active Directory attack graphs have small maximum attack path length and are structurally close to trees. We first show that even if the maximum attack path length is a constant, the problem is still w[1]-hard with respect to the defender's budget. Having a small maximum attack path length and a small budget is not enough to design fixed-parameter algorithms. If we further assume that the number of entry nodes is small, then we derive a fixed-parameter tractable algorithm.
 
 We then propose two other fixed-parameter algorithms by exploiting the tree-like features. One is based on tree decomposition and requires a small tree width. The other assumes a small number of splitting nodes (nodes with multiple out-going edges). Finally, the last algorithm is converted into a graph convolutional neural network based heuristic, which scales to larger graphs with more splitting nodes.

Practical Fixed-Parameter Algorithms for Defending Active Directory Style Attack Graphs

Learning a disentangled representation is still a challenge in the field of the interpretability of generative adversarial networks (GANs). This paper proposes a generic method to modify a traditional GAN into an interpretable GAN, which ensures that filters in an intermediate layer of the generator encode disentangled localized visual concepts. Each filter in the layer is supposed to consistently generate image regions corresponding to the same visual concept when generating different images. The interpretable GAN learns to automatically discover meaningful visual concepts without any annotations of visual concepts. The interpretable GAN enables people to modify a specific visual concept on generated images by manipulating feature maps of the corresponding filters in the layer. Our method can be broadly applied to different types of GANs. Experiments have demonstrated the effectiveness of our method.

Interpretable Generative Adversarial Networks

It is important to estimate the local average treatment effect (LATE) when compliance with a treatment assignment is incomplete. The previously proposed methods for LATE estimation required all relevant variables to be jointly observed in a single dataset; however, it is sometimes difficult or even impossible to collect such data in many real-world problems for technical or privacy reasons. We consider a novel problem setting in which LATE, as a function of covariates, is nonparametrically identified from the combination of separately observed datasets. For estimation, we show that the direct least squares method, which was originally developed for estimating the average treatment effect under complete compliance, is applicable to our setting. However, model selection and hyperparameter tuning for the direct least squares estimator can be unstable in practice since it is defined as a solution to the minimax problem. We then propose a weighted least squares estimator that enables simpler model selection by avoiding the minimax objective formulation. Unlike the inverse probability weighted (IPW) estimator, the proposed estimator directly uses the pre-estimated weight without inversion, avoiding the problems caused by the IPW methods. We demonstrate the effectiveness of our method through experiments using synthetic and real-world datasets.

Estimation of Local Average Treatment Effect by Data Combination

Realistic fine-grained multi-agent simulation of real-world complex systems is crucial for many downstream tasks such as reinforcement learning. Recent work has used generative models (GANs in particular) for providing high-fidelity simulation of real-world systems. However, such generative models are often monolithic and miss out on modeling the interaction in multi-agent systems. In this work, we take a first step towards building multiple interacting generative models (GANs) that reflects the interaction in real world. We build and analyze a hierarchical set-up where a higher-level GAN is conditioned on the output of multiple lower-level GANs. We present a technique of using feedback from the higher-level GAN to improve performance of lower-level GANs. We mathematically characterize the conditions under which our technique is impactful, including understanding the transfer learning nature of our set-up. We present three distinct experiments on synthetic data, time series data, and image domain, revealing the wide applicability of our technique.

Multiscale Generative Models: Improving Performance of a Generative Model Using Feedback from Other Dependent Generative Models

Most recent semantic segmentation methods adopt a U-Net framework with an encoder-decoder architecture. It is still challenging for U-Net with a simple skip connection scheme to model the global multi-scale context: 1) Not each skip connection setting is effective due to the issue of incompatible feature sets of encoder and decoder stage, even some skip connection negatively influence the segmentation performance; 2) The original U-Net is worse than the one without any skip connection on some datasets. Based on our findings, we propose a new segmentation framework, named UCTransNet (with a proposed CTrans module in U-Net), from the channel perspective with attention mechanism. Specifically, the CTrans (Channel Transformer) module is an alternate of the U-Net skip connections, which consists of a sub-module to conduct the multi-scale Channel Cross fusion with Transformer (named CCT) and a sub-module Channel-wise Cross-Attention (named CCA) to guide the fused multi-scale channel-wise information to effectively connect to the decoder features for eliminating the ambiguity. Hence, the proposed connection consisting of the CCT and CCA is able to replace the original skip connection to solve the semantic gaps for an accurate automatic medical image segmentation. The experimental results suggest that our UCTransNet produces more precise segmentation performance and achieves consistent improvements over the state-of-the-art for semantic segmentation across different datasets and conventional architectures involving transformer or U-shaped framework. Code: https://github.com/McGregorWwww/UCTransNet.

UCTransNet: Rethinking the Skip Connections in U-Net from a Channel-Wise Perspective with Transformer

Binary networks are extremely efficient as they use only two symbols to define the network: {+1, âˆ’1}. One can make the prior distribution of these symbols a design choice. The recent IR-Net of Qin et al. argues that imposing a Bernoulli distribution with equal priors (equal bit ratios) over the binary weights leads to maximum entropy and thus minimizes information loss. However, prior work cannot precisely control the binary weight distribution during training, and therefore cannot guarantee maximum entropy. Here, we show that quantizing using optimal transport can guarantee any bit ratio, including equal ratios. We investigate experimentally that equal bit ratios are indeed preferable and show that our method leads to optimization benefits. We show that our quantization method is effective when compared to state-of-the-art binarization methods, even when using binary weight pruning. Our code is available at https://github.com/liyunqianggyn/Equal-Bits-BNN.

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