Classifier-free graph diffusion for molecular property targeting

This work focuses on the task of property targeting: that is, generating molecules conditioned on target chemical properties to expedite candidate screening for novel drug and materials development. DiGress is a recent diffusion model for molecular graphs whose distinctive feature is allowing property targeting through classifier-based (CB) guidance. While CB guidance may work to generate molecular-like graphs, we hint at the fact that its assumptions apply poorly to the chemical domain. Based on this insight we propose a classifier-free DiGress (FreeGress), which works by directly injecting the conditioning information into the training process. CF guidance is convenient given its less stringent assumptions and since it does not require to train an auxiliary property regressor, thus halving the number of trainable parameters in the model. We empirically show that our model yields up to 79% improvement in Mean Absolute Error with respect to DiGress on property targeting tasks on QM9 and ZINC-250k benchmarks. As an additional contribution, we propose a simple yet powerful approach to improve chemical validity of generated samples, based on the observation that certain chemical properties such as molecular weight correlate with the number of atoms in molecules.

DiffKG: Knowledge Graph Diffusion Model for Recommendation

Knowledge Graphs (KGs) have emerged as invaluable resources for enriching recommendation systems by providing a wealth of factual information and capturing semantic relationships among items. Leveraging KGs can significantly enhance recommendation performance. However, not all relations within a KG are equally relevant or beneficial for the target recommendation task. In fact, certain item-entity connections may introduce noise or lack informative value, thus potentially misleading our understanding of user preferences. To bridge this research gap, we propose a novel knowledge graph diffusion model for recommendation, referred to as DiffKG. Our framework integrates a generative diffusion model with a data augmentation paradigm, enabling robust knowledge graph representation learning. This integration facilitates a better alignment between knowledge-aware item semantics and collaborative relation modeling. Moreover, we introduce a collaborative knowledge graph convolution mechanism that incorporates collaborative signals reflecting user-item interaction patterns, guiding the knowledge graph diffusion process. We conduct extensive experiments on three publicly available datasets, consistently demonstrating the superiority of our DiffKG compared to various competitive baselines. We provide the source code repository of our proposed DiffKG model at the following link: https://github.com/HKUDS/DiffKG.

Molecular Property Prediction Based on Graph Structure Learning

Molecular property prediction (MPP) is a fundamental but challenging task in the computer-aided drug discovery process. More and more recent works employ different graph-based models for MPP, which have made considerable progress in improving prediction performance. However, current models often ignore relationships between molecules, which could be also helpful for MPP. For this sake, in this paper we propose a graph structure learning (GSL) based MPP approach, called GSL-MPP. Specifically, we first apply graph neural network (GNN) over molecular graphs to extract molecular representations. Then, with molecular fingerprints, we construct a molecular similarity graph (MSG). Following that, we conduct graph structure learning on the MSG (i.e., molecule-level graph structure learning) to get the final molecular embeddings, which are the results of fusing both GNN encoded molecular representations and the relationships among molecules, i.e., combining both intra-molecule and inter-molecule information. Finally, we use these molecular embeddings to perform MPP. Extensive experiments on seven various benchmark datasets show that our method could achieve state-of-the-art performance in most cases, especially on classification tasks. Further visualization studies also demonstrate the good molecular representations of our method.

SparseProp: Efficient Event-Based Simulation and Training of Sparse Recurrent Spiking Neural Networks

Spiking Neural Networks (SNNs) are biologically-inspired models that are capable of processing information in streams of action potentials. However, simulating and training SNNs is computationally expensive due to the need to solve large systems of coupled differential equations. In this paper, we introduce SparseProp, a novel event-based algorithm for simulating and training sparse SNNs. Our algorithm reduces the computational cost of both the forward and backward pass operations from O(N) to O(log(N)) per network spike, thereby enabling numerically exact simulations of large spiking networks and their efficient training using backpropagation through time. By leveraging the sparsity of the network, SparseProp eliminates the need to iterate through all neurons at each spike, employing efficient state updates instead. We demonstrate the efficacy of SparseProp across several classical integrate-and-fire neuron models, including a simulation of a sparse SNN with one million LIF neurons. This results in a speed-up exceeding four orders of magnitude relative to previous event-based implementations. Our work provides an efficient and exact solution for training large-scale spiking neural networks and opens up new possibilities for building more sophisticated brain-inspired models.

Layer Attack Unlearning: Fast and Accurate Machine Unlearning via Layer Level Attack and Knowledge Distillation

Recently, serious concerns have been raised about the privacy issues related to training datasets in machine learning algorithms when including personal data. Various regulations in different countries, including the GDPR grant individuals to have personal data erased, known as 'the right to be forgotten' or 'the right to erasure'. However, there has been less research on effectively and practically deleting the requested personal data from the training set while not jeopardizing the overall machine learning performance. In this work, we propose a fast and novel machine unlearning paradigm at the layer level called layer attack unlearning, which is highly accurate and fast compared to existing machine unlearning algorithms. We introduce the Partial-PGD algorithm to locate the samples to forget efficiently. In addition, we only use the last layer of the model inspired by the Forward-Forward algorithm for unlearning process. Lastly, we use Knowledge Distillation (KD) to reliably learn the decision boundaries from the teacher using soft label information to improve accuracy performance. We conducted extensive experiments with SOTA machine unlearning models and demonstrated the effectiveness of our approach for accuracy and end-to-end unlearning performance.

Scale-Aware Crowd Count Network with Annotation Error Correction

Traditional crowd counting networks suffer from information loss when feature maps are downsized through pooling layers, leading to inaccuracies in counting crowds at a distance. Existing methods often assume correct annotations during training, disregarding the impact of noisy annotations, especially in crowded scenes. Furthermore, the use of a fixed Gaussian kernel fails to account for the varying pixel distribution with respect to the camera distance. To overcome these challenges, we propose a Scale-Aware Crowd Counting Network (SACC-Net) that introduces a ``scale-aware'' architecture with error-correcting capabilities of noisy annotations. For the first time, we {\bf simultaneously} model labeling errors (mean) and scale variations (variance) by spatially-varying Gaussian distributions to produce fine-grained heat maps for crowd counting. Furthermore, the proposed adaptive Gaussian kernel variance enables the model to learn dynamically with a low-rank approximation, leading to improved convergence efficiency with comparable accuracy. The performance of SACC-Net is extensively evaluated on four public datasets: UCF-QNRF, UCF CC 50, NWPU, and ShanghaiTech A-B. Experimental results demonstrate that SACC-Net outperforms all state-of-the-art methods, validating its effectiveness in achieving superior crowd counting accuracy.

Multi-stages attention Breast cancer classification based on nonlinear spiking neural P neurons with autapses

Breast cancer(BC) is a prevalent type of malignant tumor in women. Early diagnosis and treatment are vital for enhancing the patients' survival rate. Downsampling in deep networks may lead to loss of information, so for compensating the detail and edge information and allowing convolutional neural networks to pay more attention to seek the lesion region, we propose a multi-stages attention architecture based on NSNP neurons with autapses. First, unlike the single-scale attention acquisition methods of existing methods, we set up spatial attention acquisition at each feature map scale of the convolutional network to obtain an fusion global information on attention guidance. Then we introduce a new type of NSNP variants called NSNP neurons with autapses. Specifically, NSNP systems are modularized as feature encoders, recoding the features extracted from convolutional neural network as well as the fusion of attention information and preserve the key characteristic elements in feature maps. This ensures the retention of valuable data while gradually transforming high-dimensional complicated info into low-dimensional ones. The proposed method is evaluated on the public dataset BreakHis at various magnifications and classification tasks. It achieves a classification accuracy of 96.32% at all magnification cases, outperforming state-of-the-art methods. Ablation studies are also performed, verifying the proposed model's efficacy. The source code is available at XhuBobYoung/Breast-cancer-Classification.

An Empirical Study on Compliance with Ranking Transparency in the Software Documentation of EU Online Platforms

Compliance with the European Union's Platform-to-Business (P2B) Regulation is challenging for online platforms, and assessing their compliance can be difficult for public authorities. This is partly due to the lack of automated tools for assessing the information (e.g., software documentation) platforms provide concerning ranking transparency. Our study tackles this issue in two ways. First, we empirically evaluate the compliance of six major platforms (Amazon, Bing, Booking, Google, Tripadvisor, and Yahoo), revealing substantial differences in their documentation. Second, we introduce and test automated compliance assessment tools based on ChatGPT and information retrieval technology. These tools are evaluated against human judgments, showing promising results as reliable proxies for compliance assessments. Our findings could help enhance regulatory compliance and align with the United Nations Sustainable Development Goal 10.3, which seeks to reduce inequality, including business disparities, on these platforms.

MolSets: Molecular Graph Deep Sets Learning for Mixture Property Modeling

Recent advances in machine learning (ML) have expedited materials discovery and design. One significant challenge faced in ML for materials is the expansive combinatorial space of potential materials formed by diverse constituents and their flexible configurations. This complexity is particularly evident in molecular mixtures, a frequently explored space for materials such as battery electrolytes. Owing to the complex structures of molecules and the sequence-independent nature of mixtures, conventional ML methods have difficulties in modeling such systems. Here we present MolSets, a specialized ML model for molecular mixtures. Representing individual molecules as graphs and their mixture as a set, MolSets leverages a graph neural network and the deep sets architecture to extract information at the molecule level and aggregate it at the mixture level, thus addressing local complexity while retaining global flexibility. We demonstrate the efficacy of MolSets in predicting the conductivity of lithium battery electrolytes and highlight its benefits in virtual screening of the combinatorial chemical space.

Autonomous Docking Method via Non-linear Model Predictive Control

This paper presents a proposed method of autonomous control for docking tasks of a single-seat personal mobility vehicle. We proposed a non-linear model predictive control (NMPC) based visual servoing to achieves the desired autonomous docking task. The proposed method is implemented on a four-wheel electric wheelchair platform, with two independent rear driving wheels and two front castor wheels. The NMPC-based visual servoing technique leverages the information extracted from a visual sensor as a real-time feedback for the NMPC to control the motion of the vehicle achieving the desired autonomous docking task. To evaluate the performance of the proposed controller method, a number of experiments both in simulation and in the actual setting. The controller performance is then evaluated based on the controller design requirement. The simulation results on autonomous docking experiments show that the proposed controller has been successfully achieve the desired controller design requirement to generate realtime trajectory for the vehicle performing autonomous docking tasks in several different scenarios.