Text-Guided Multi-Property Molecular Optimization with a Diffusion Language Model

Molecular optimization (MO) is a crucial stage in drug discovery in which task-oriented generated molecules are optimized to meet practical industrial requirements. Existing mainstream MO approaches primarily utilize external property predictors to guide iterative property optimization. However, learning all molecular samples in the vast chemical space is unrealistic for predictors. As a result, errors and noise are inevitably introduced during property prediction due to the nature of approximation. This leads to discrepancy accumulation, generalization reduction and suboptimal molecular candidates. In this paper, we propose a text-guided multi-property molecular optimization method utilizing transformer-based diffusion language model (TransDLM). TransDLM leverages standardized chemical nomenclature as semantic representations of molecules and implicitly embeds property requirements into textual descriptions, thereby preventing error propagation during diffusion process. Guided by physically and chemically detailed textual descriptions, TransDLM samples and optimizes encoded source molecules, retaining core scaffolds of source molecules and ensuring structural similarities. Moreover, TransDLM enables simultaneous sampling of multiple molecules, making it ideal for scalable, efficient large-scale optimization through distributed computation on web platforms. Furthermore, our approach surpasses state-of-the-art methods in optimizing molecular structural similarity and enhancing chemical properties on the benchmark dataset. The code is available at: https://anonymous.4open.science/r/TransDLM-A901.

LASIL: Learner-Aware Supervised Imitation Learning For Long-term Microscopic Traffic Simulation

Microscopic traffic simulation plays a crucial role in transportation engineering by providing insights into individual vehicle behavior and overall traffic flow. However, creating a realistic simulator that accurately replicates human driving behaviors in various traffic conditions presents significant challenges. Traditional simulators relying on heuristic models often fail to deliver accurate simulations due to the complexity of real-world traffic environments. Due to the covariate shift issue, existing imitation learning-based simulators often fail to generate stable long-term simulations. In this paper, we propose a novel approach called learner-aware supervised imitation learning to address the covariate shift problem in multi-agent imitation learning. By leveraging a variational autoencoder simultaneously modeling the expert and learner state distribution, our approach augments expert states such that the augmented state is aware of learner state distribution. Our method, applied to urban traffic simulation, demonstrates significant improvements over existing state-of-the-art baselines in both short-term microscopic and long-term macroscopic realism when evaluated on the real-world dataset pNEUMA.

Coverage-Guaranteed Prediction Sets for Out-of-Distribution Data

Out-of-distribution (OOD) generalization has attracted increasing research attention in recent years, due to its promising experimental results in real-world applications. In this paper,we study the confidence set prediction problem in the OOD generalization setting. Split conformal prediction (SCP) is an efficient framework for handling the confidence set prediction problem. However, the validity of SCP requires the examples to be exchangeable, which is violated in the OOD setting. Empirically, we show that trivially applying SCP results in a failure to maintain the marginal coverage when the unseen target domain is different from the source domain. To address this issue, we develop a method for forming confident prediction sets in the OOD setting and theoretically prove the validity of our method. Finally, we conduct experiments on simulated data to empirically verify the correctness of our theory and the validity of our proposed method.

Long-term Microscopic Traffic Simulation with History-Masked Multi-agent Imitation Learning

A realistic long-term microscopic traffic simulator is necessary for understanding how microscopic changes affect traffic patterns at a larger scale. Traditional simulators that model human driving behavior with heuristic rules often fail to achieve accurate simulations due to real-world traffic complexity. To overcome this challenge, researchers have turned to neural networks, which are trained through imitation learning from human driver demonstrations. However, existing learning-based microscopic simulators often fail to generate stable long-term simulations due to the \textit{covariate shift} issue. To address this, we propose a history-masked multi-agent imitation learning method that removes all vehicles' historical trajectory information and applies perturbation to their current positions during learning. We apply our approach specifically to the urban traffic simulation problem and evaluate it on the real-world large-scale pNEUMA dataset, achieving better short-term microscopic and long-term macroscopic similarity to real-world data than state-of-the-art baselines.

Deep Partial Multi-Label Learning with Graph Disambiguation

In partial multi-label learning (PML), each data example is equipped with a candidate label set, which consists of multiple ground-truth labels and other false-positive labels. Recently, graph-based methods, which demonstrate a good ability to estimate accurate confidence scores from candidate labels, have been prevalent to deal with PML problems. However, we observe that existing graph-based PML methods typically adopt linear multi-label classifiers and thus fail to achieve superior performance. In this work, we attempt to remove several obstacles for extending them to deep models and propose a novel deep Partial multi-Label model with grAph-disambIguatioN (PLAIN). Specifically, we introduce the instance-level and label-level similarities to recover label confidences as well as exploit label dependencies. At each training epoch, labels are propagated on the instance and label graphs to produce relatively accurate pseudo-labels; then, we train the deep model to fit the numerical labels. Moreover, we provide a careful analysis of the risk functions to guarantee the robustness of the proposed model. Extensive experiments on various synthetic datasets and three real-world PML datasets demonstrate that PLAIN achieves significantly superior results to state-of-the-art methods.

Generalization Bounds for Adversarial Contrastive Learning

Deep networks are well-known to be fragile to adversarial attacks, and adversarial training is one of the most popular methods used to train a robust model. To take advantage of unlabeled data, recent works have applied adversarial training to contrastive learning (Adversarial Contrastive Learning; ACL for short) and obtain promising robust performance. However, the theory of ACL is not well understood. To fill this gap, we leverage the Rademacher complexity to analyze the generalization performance of ACL, with a particular focus on linear models and multi-layer neural networks under $\ell_p$ attack ($p \ge 1$). Our theory shows that the average adversarial risk of the downstream tasks can be upper bounded by the adversarial unsupervised risk of the upstream task. The experimental results validate our theory.

An Application of Deep Learning for Sweet Cherry Phenotyping using YOLO Object Detection

Tree fruit breeding is a long-term activity involving repeated measurements of various fruit quality traits on a large number of samples. These traits are traditionally measured by manually counting the fruits, weighing to indirectly measure the fruit size, and fruit colour is classified subjectively into different color categories using visual comparison to colour charts. These processes are slow, expensive and subject to evaluators' bias and fatigue. Recent advancements in deep learning can help automate this process. A method was developed to automatically count the number of sweet cherry fruits in a camera's field of view in real time using YOLOv3. A system capable of analyzing the image data for other traits such as size and color was also developed using Python. The YOLO model obtained close to 99% accuracy in object detection and counting of cherries and 90% on the Intersection over Union metric for object localization when extracting size and colour information. The model surpasses human performance and offers a significant improvement compared to manual counting.

Better Diffusion Models Further Improve Adversarial Training

It has been recognized that the data generated by the denoising diffusion probabilistic model (DDPM) improves adversarial training. After two years of rapid development in diffusion models, a question naturally arises: can better diffusion models further improve adversarial training? This paper gives an affirmative answer by employing the most recent diffusion model which has higher efficiency ($\sim 20$ sampling steps) and image quality (lower FID score) compared with DDPM. Our adversarially trained models achieve state-of-the-art performance on RobustBench using only generated data (no external datasets). Under the $\ell_\infty$-norm threat model with $\epsilon=8/255$, our models achieve $70.69\%$ and $42.67\%$ robust accuracy on CIFAR-10 and CIFAR-100, respectively, i.e. improving upon previous state-of-the-art models by $+4.58\%$ and $+8.03\%$. Under the $\ell_2$-norm threat model with $\epsilon=128/255$, our models achieve $84.86\%$ on CIFAR-10 ($+4.44\%$). These results also beat previous works that use external data. Our code is available at https://github.com/wzekai99/DM-Improves-AT.

WAT: Improve the Worst-class Robustness in Adversarial Training

Deep Neural Networks (DNN) have been shown to be vulnerable to adversarial examples. Adversarial training (AT) is a popular and effective strategy to defend against adversarial attacks. Recent works (Benz et al., 2020; Xu et al., 2021; Tian et al., 2021) have shown that a robust model well-trained by AT exhibits a remarkable robustness disparity among classes, and propose various methods to obtain consistent robust accuracy across classes. Unfortunately, these methods sacrifice a good deal of the average robust accuracy. Accordingly, this paper proposes a novel framework of worst-class adversarial training and leverages no-regret dynamics to solve this problem. Our goal is to obtain a classifier with great performance on worst-class and sacrifice just a little average robust accuracy at the same time. We then rigorously analyze the theoretical properties of our proposed algorithm, and the generalization error bound in terms of the worst-class robust risk. Furthermore, we propose a measurement to evaluate the proposed method in terms of both the average and worst-class accuracies. Experiments on various datasets and networks show that our proposed method outperforms the state-of-the-art approaches.

CLNode: Curriculum Learning for Node Classification

Node classification is a fundamental graph-based task that aims to predict the classes of unlabeled nodes, for which Graph Neural Networks (GNNs) are the state-of-the-art methods. In current GNNs, training nodes (or training samples) are treated equally throughout training. The quality of the samples, however, varies greatly according to the graph structure. Consequently, the performance of GNNs could be harmed by two types of low-quality samples: (1) Inter-class nodes situated near class boundaries that connect neighboring classes. These nodes' representations lack the typical characteristics of their corresponding classes. Because GNNs are data-driven approaches, training on these nodes could degrade the accuracy. (2) Mislabeled nodes. In real-world graphs, nodes are often mislabeled, which can significantly degrade the robustness of GNNs. To mitigate the detrimental effect of the low-quality samples, we present CLNode (Curriculum Learning for Node Classification), which automatically adjusts the weights of samples during training based on their quality. Specifically, we first design a neighborhood-based difficulty measurer to accurately measure the quality of samples. Subsequently, based on these measurements, we employ a training scheduler to adjust the sample weights in each training epoch. To evaluate the effectiveness of CLNode, we conduct extensive experiments by applying it to four representative backbone GNNs. Experimental results on six real-world networks demonstrate that CLNode is a general framework that can be combined with various GNNs to improve their accuracy and robustness.