In data-driven drug discovery, designing molecular descriptors is a very important task. Deep generative models such as variational autoencoders (VAEs) offer a potential solution by designing descriptors as probabilistic latent vectors derived from molecular structures. These models can be trained on large datasets, which have only molecular structures, and applied to transfer learning. Nevertheless, the approximate posterior distribution of the latent vectors of the usual VAE assumes a simple multivariate Gaussian distribution with zero covariance, which may limit the performance of representing the latent features. To overcome this limitation, we propose a novel molecular deep generative model that incorporates a hierarchical structure into the probabilistic latent vectors. We achieve this by a denoising diffusion probabilistic model (DDPM). We demonstrate that our model can design effective molecular latent vectors for molecular property prediction from some experiments by small datasets on physical properties and activity. The results highlight the superior prediction performance and robustness of our model compared to existing approaches.
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ACM/IEEE第23屆模型驅動工程語言和系統國際會議，是模型驅動軟件和系統工程的首要會議系列，由ACM-SIGSOFT和IEEE-TCSE支持組織。自1998年以來，模型涵蓋了建模的各個方面，從語言和方法到工具和應用程序。模特的參加者來自不同的背景，包括研究人員、學者、工程師和工業專業人士。MODELS 2019是一個論壇，參與者可以圍繞建模和模型驅動的軟件和系統交流前沿研究成果和創新實踐經驗。今年的版本將為建模社區提供進一步推進建模基礎的機會，并在網絡物理系統、嵌入式系統、社會技術系統、云計算、大數據、機器學習、安全、開源等新興領域提出建模的創新應用以及可持續性。
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While large language models (LLMs) exhibit remarkable capabilities across a wide range of tasks, they pose potential safety concerns, such as the ``jailbreak'' problem, wherein malicious instructions can manipulate LLMs to exhibit undesirable behavior. Although several preventive measures have been developed to mitigate the potential risks associated with LLMs, they have primarily focused on English data. In this study, we reveal the presence of multilingual jailbreak challenges within LLMs and consider two potential risk scenarios: unintentional and intentional. The unintentional scenario involves users querying LLMs using non-English prompts and inadvertently bypassing the safety mechanisms, while the intentional scenario concerns malicious users combining malicious instructions with multilingual prompts to deliberately attack LLMs. The experimental results reveal that in the unintentional scenario, the rate of unsafe content increases as the availability of languages decreases. Specifically, low-resource languages exhibit three times the likelihood of encountering harmful content compared to high-resource languages, with both ChatGPT and GPT-4. In the intentional scenario, multilingual prompts can exacerbate the negative impact of malicious instructions, with astonishingly high rates of unsafe output: 80.92\% for ChatGPT and 40.71\% for GPT-4. To handle such a challenge in the multilingual context, we propose a novel \textsc{Self-Defense} framework that automatically generates multilingual training data for safety fine-tuning. Experimental results show that ChatGPT fine-tuned with such data can achieve a substantial reduction in unsafe content generation. Data is available at //github.com/DAMO-NLP-SG/multilingual-safety-for-LLMs. Warning: This paper contains examples with potentially harmful content.
Teaching software testing presents difficulties due to its abstract and conceptual nature. The lack of tangible outcomes and limited emphasis on hands-on experience further compound the challenge, often leading to difficulties in comprehension for students. This can result in waning engagement and diminishing motivation over time. In this paper, we introduce online unit testing challenges with automated marking as a learning tool via the EdStem platform to enhance students' software testing skills and understanding of software testing concepts. Then, we conducted a survey to investigate the impact of the unit testing challenges with automated marking on student learning. The results from 92 participants showed that our unit testing challenges have kept students more engaged and motivated, fostering deeper understanding and learning, while the automated marking mechanism enhanced students' learning progress, helping them to understand their mistakes and misconceptions quicker than traditional-style human-written manual feedback. Consequently, these results inform educators that the online unit testing challenges with automated marking improve overall student learning experience, and are an effective pedagogical practice in software testing.
Large language models (LLMs) have recently attracted considerable interest for their ability to perform complex reasoning tasks, such as chain-of-thought reasoning. However, most of the existing approaches to enhance this ability rely heavily on data-driven methods, while neglecting the structural aspects of the model's reasoning capacity. We find that while LLMs can manage individual reasoning steps well, they struggle with maintaining consistency across an entire reasoning chain. To solve this, we introduce 'planning tokens' at the start of each reasoning step, serving as a guide for the model. These token embeddings are then fine-tuned along with the rest of the model parameters. Our approach requires a negligible increase in trainable parameters (just 0.001%) and can be applied through either full fine-tuning or a more parameter-efficient scheme. We demonstrate our method's effectiveness by applying it to three different LLMs, showing notable accuracy improvements across three math word problem datasets w.r.t. plain chain-of-thought fine-tuning baselines.
Expressive human speech generally abounds with rich and flexible speech prosody variations. The speech prosody predictors in existing expressive speech synthesis methods mostly produce deterministic predictions, which are learned by directly minimizing the norm of prosody prediction error. Its unimodal nature leads to a mismatch with ground truth distribution and harms the model's ability in making diverse predictions. Thus, we propose a novel prosody predictor based on the denoising diffusion probabilistic model to take advantage of its high-quality generative modeling and training stability. Experiment results confirm that the proposed prosody predictor outperforms the deterministic baseline on both the expressiveness and diversity of prediction results with even fewer network parameters.
Transformer models, despite their impressive performance, often face practical limitations due to their high computational requirements. At the same time, previous studies have revealed significant activation sparsity in these models, indicating the presence of redundant computations. In this paper, we propose Dynamic Sparsified Transformer Inference (DSTI), a method that radically reduces the inference cost of Transformer models by enforcing activation sparsity and subsequently transforming a dense model into its sparse Mixture of Experts (MoE) version. We demonstrate that it is possible to train small gating networks that successfully predict the relative contribution of each expert during inference. Furthermore, we introduce a mechanism that dynamically determines the number of executed experts individually for each token. DSTI can be applied to any Transformer-based architecture and has negligible impact on the accuracy. For the BERT-base classification model, we reduce inference cost by almost 60%.
Foundation models encompass an extensive knowledge base and offer remarkable transferability. However, this knowledge becomes outdated or insufficient over time. The challenge lies in continuously updating foundation models to accommodate novel information while retaining their original capabilities. Leveraging the fact that foundation models have initial knowledge on various tasks and domains, we propose a novel approach that, instead of updating all parameters equally, localizes the updates to a sparse set of parameters relevant to the task being learned. We strike a balance between efficiency and new tasks performance, while maintaining the transferability and generalizability of foundation models. We extensively evaluate our method on foundational vision-language models with a diverse spectrum of continual learning tasks. Our method achieves improvements on the newly learned tasks accuracy up to 7% while preserving the pretraining knowledge with a negligible decrease of 0.9% on a representative control set accuracy.
Many neural networks deployed in the real world scenarios are trained using cross entropy based loss functions. From the optimization perspective, it is known that the behavior of first order methods such as gradient descent crucially depend on the separability of datasets. In fact, even in the most simplest case of binary classification, the rate of convergence depends on two factors: (1) condition number of data matrix, and (2) separability of the dataset. With no further pre-processing techniques such as over-parametrization, data augmentation etc., separability is an intrinsic quantity of the data distribution under consideration. We focus on the landscape design of the logistic function and derive a novel sequence of {\em strictly} convex functions that are at least as strict as logistic loss. The minimizers of these functions coincide with those of the minimum norm solution wherever possible. The strict convexity of the derived function can be extended to finetune state-of-the-art models and applications. In empirical experimental analysis, we apply our proposed rooted logistic objective to multiple deep models, e.g., fully-connected neural networks and transformers, on various of classification benchmarks. Our results illustrate that training with rooted loss function is converged faster and gains performance improvements. Furthermore, we illustrate applications of our novel rooted loss function in generative modeling based downstream applications, such as finetuning StyleGAN model with the rooted loss. The code implementing our losses and models can be found here for open source software development purposes: //anonymous.4open.science/r/rooted_loss.
Recently, graph neural networks (GNNs) have been widely used for document classification. However, most existing methods are based on static word co-occurrence graphs without sentence-level information, which poses three challenges:(1) word ambiguity, (2) word synonymity, and (3) dynamic contextual dependency. To address these challenges, we propose a novel GNN-based sparse structure learning model for inductive document classification. Specifically, a document-level graph is initially generated by a disjoint union of sentence-level word co-occurrence graphs. Our model collects a set of trainable edges connecting disjoint words between sentences and employs structure learning to sparsely select edges with dynamic contextual dependencies. Graphs with sparse structures can jointly exploit local and global contextual information in documents through GNNs. For inductive learning, the refined document graph is further fed into a general readout function for graph-level classification and optimization in an end-to-end manner. Extensive experiments on several real-world datasets demonstrate that the proposed model outperforms most state-of-the-art results, and reveal the necessity to learn sparse structures for each document.
It is important to detect anomalous inputs when deploying machine learning systems. The use of larger and more complex inputs in deep learning magnifies the difficulty of distinguishing between anomalous and in-distribution examples. At the same time, diverse image and text data are available in enormous quantities. We propose leveraging these data to improve deep anomaly detection by training anomaly detectors against an auxiliary dataset of outliers, an approach we call Outlier Exposure (OE). This enables anomaly detectors to generalize and detect unseen anomalies. In extensive experiments on natural language processing and small- and large-scale vision tasks, we find that Outlier Exposure significantly improves detection performance. We also observe that cutting-edge generative models trained on CIFAR-10 may assign higher likelihoods to SVHN images than to CIFAR-10 images; we use OE to mitigate this issue. We also analyze the flexibility and robustness of Outlier Exposure, and identify characteristics of the auxiliary dataset that improve performance.
Deep neural networks (DNNs) have been found to be vulnerable to adversarial examples resulting from adding small-magnitude perturbations to inputs. Such adversarial examples can mislead DNNs to produce adversary-selected results. Different attack strategies have been proposed to generate adversarial examples, but how to produce them with high perceptual quality and more efficiently requires more research efforts. In this paper, we propose AdvGAN to generate adversarial examples with generative adversarial networks (GANs), which can learn and approximate the distribution of original instances. For AdvGAN, once the generator is trained, it can generate adversarial perturbations efficiently for any instance, so as to potentially accelerate adversarial training as defenses. We apply AdvGAN in both semi-whitebox and black-box attack settings. In semi-whitebox attacks, there is no need to access the original target model after the generator is trained, in contrast to traditional white-box attacks. In black-box attacks, we dynamically train a distilled model for the black-box model and optimize the generator accordingly. Adversarial examples generated by AdvGAN on different target models have high attack success rate under state-of-the-art defenses compared to other attacks. Our attack has placed the first with 92.76% accuracy on a public MNIST black-box attack challenge.
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