Molecular dynamics simulations have emerged as a fundamental instrument for studying biomolecules. At the same time, it is desirable to perform simulations of a collection of particles under various conditions in which the molecules can fluctuate. In this paper, we explore and adapt the soft prompt-based learning method to molecular dynamics tasks. Our model can remarkably generalize to unseen and out-of-distribution scenarios with limited training data. While our work focuses on temperature as a test case, the versatility of our approach allows for efficient simulation through any continuous dynamic conditions, such as pressure and volumes. Our framework has two stages: 1) Pre-trains with data mixing technique, augments molecular structure data and temperature prompts, then applies a curriculum learning method by increasing the ratio of them smoothly. 2) Meta-learning-based fine-tuning framework improves sample-efficiency of fine-tuning process and gives the soft prompt-tuning better initialization points. Comprehensive experiments reveal that our framework excels in accuracy for in-domain data and demonstrates strong generalization capabilities for unseen and out-of-distribution samples.
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Despite their popularity in the field of continuous optimisation, second-order quasi-Newton methods are challenging to apply in machine learning, as the Hessian matrix is intractably large. This computational burden is exacerbated by the need to address non-convexity, for instance by modifying the Hessian's eigenvalues as in Saddle-Free Newton methods. We propose an optimisation algorithm which addresses both of these concerns - to our knowledge, the first efficiently-scalable optimisation algorithm to asymptotically use the exact (eigenvalue-modified) inverse Hessian. Our method frames the problem as a series which principally square-roots and inverts the squared Hessian, then uses it to precondition a gradient vector, all without explicitly computing or eigendecomposing the Hessian. A truncation of this infinite series provides a new optimisation algorithm which is scalable and comparable to other first- and second-order optimisation methods in both runtime and optimisation performance. We demonstrate this in a variety of settings, including a ResNet-18 trained on CIFAR-10.
Large integer factorization is a prominent research challenge, particularly in the context of quantum computing. This holds significant importance, especially in information security that relies on public key cryptosystems. The classical computation of prime factors for an integer has exponential time complexity. Quantum computing offers the potential for significantly faster computational processes compared to classical processors. In this paper, we propose a new quantum algorithm, Shallow Depth Factoring (SDF), to factor a biprime integer. SDF consists of three steps. First, it converts a factoring problem to an optimization problem without an objective function. Then, it uses a Quantum Feasibility Labeling (QFL) method to label every possible solution according to whether it is feasible or infeasible for the optimization problem. Finally, it employs the Variational Quantum Search (VQS) to find all feasible solutions. The SDF utilizes shallow-depth quantum circuits for efficient factorization, with the circuit depth scaling linearly as the integer to be factorized increases. Through minimizing the number of gates in the circuit, the algorithm enhances feasibility and reduces vulnerability to errors.
As machine learning models become more capable, they have exhibited increased potential in solving complex tasks. One of the most promising directions uses deep reinforcement learning to train autonomous agents in computer network defense tasks. This work studies the impact of the reward signal that is provided to the agents when training for this task. Due to the nature of cybersecurity tasks, the reward signal is typically 1) in the form of penalties (e.g., when a compromise occurs), and 2) distributed sparsely across each defense episode. Such reward characteristics are atypical of classic reinforcement learning tasks where the agent is regularly rewarded for progress (cf. to getting occasionally penalized for failures). We investigate reward shaping techniques that could bridge this gap so as to enable agents to train more sample-efficiently and potentially converge to a better performance. We first show that deep reinforcement learning algorithms are sensitive to the magnitude of the penalties and their relative size. Then, we combine penalties with positive external rewards and study their effect compared to penalty-only training. Finally, we evaluate intrinsic curiosity as an internal positive reward mechanism and discuss why it might not be as advantageous for high-level network monitoring tasks.
Developing an efficient retriever to retrieve knowledge from a large-scale knowledge base (KB) is critical for task-oriented dialogue systems to effectively handle localized and specialized tasks. However, widely used generative models such as T5 and ChatGPT often struggle to differentiate subtle differences among the retrieved KB records when generating responses, resulting in suboptimal quality of generated responses. In this paper, we propose the application of maximal marginal likelihood to train a perceptive retriever by utilizing signals from response generation for supervision. In addition, our approach goes beyond considering solely retrieved entities and incorporates various meta knowledge to guide the generator, thus improving the utilization of knowledge. We evaluate our approach on three task-oriented dialogue datasets using T5 and ChatGPT as the backbone models. The results demonstrate that when combined with meta knowledge, the response generator can effectively leverage high-quality knowledge records from the retriever and enhance the quality of generated responses. The codes and models of this paper are available at //github.com/shenwzh3/MK-TOD.
Reinforcement learning (RL) requires either manually specifying a reward function, which is often infeasible, or learning a reward model from a large amount of human feedback, which is often very expensive. We study a more sample-efficient alternative: using pretrained vision-language models (VLMs) as zero-shot reward models (RMs) to specify tasks via natural language. We propose a natural and general approach to using VLMs as reward models, which we call VLM-RMs. We use VLM-RMs based on CLIP to train a MuJoCo humanoid to learn complex tasks without a manually specified reward function, such as kneeling, doing the splits, and sitting in a lotus position. For each of these tasks, we only provide a single sentence text prompt describing the desired task with minimal prompt engineering. We provide videos of the trained agents at: //sites.google.com/view/vlm-rm. We can improve performance by providing a second ``baseline'' prompt and projecting out parts of the CLIP embedding space irrelevant to distinguish between goal and baseline. Further, we find a strong scaling effect for VLM-RMs: larger VLMs trained with more compute and data are better reward models. The failure modes of VLM-RMs we encountered are all related to known capability limitations of current VLMs, such as limited spatial reasoning ability or visually unrealistic environments that are far off-distribution for the VLM. We find that VLM-RMs are remarkably robust as long as the VLM is large enough. This suggests that future VLMs will become more and more useful reward models for a wide range of RL applications.
The semantics used for particular terms in an academic field organically evolve over time. Tracking this evolution through inspection of published literature has either been from the perspective of Linguistic scholars or has concentrated the focus of term evolution within a single domain of study. In this paper, we performed a case study to identify semantic evolution across different domains and identify examples of inter-domain semantic shifts. We initially used keywords as the basis of our search and executed an iterative process of following citations to find the initial mention of the concepts in the field. We found that a select set of keywords like ``semaphore'', ``polymorphism'', and ``ontology'' were mentioned within Computer Science literature and tracked the seminal study that borrowed those terms from original fields by citations. We marked these events as semantic evolution points. Through this manual investigation method, we can identify term evolution across different academic fields. This study reports our initial findings that will seed future automated and computational methods of incorporating concepts from additional academic fields.
As artificial intelligence (AI) models continue to scale up, they are becoming more capable and integrated into various forms of decision-making systems. For models involved in moral decision-making, also known as artificial moral agents (AMA), interpretability provides a way to trust and understand the agent's internal reasoning mechanisms for effective use and error correction. In this paper, we provide an overview of this rapidly-evolving sub-field of AI interpretability, introduce the concept of the Minimum Level of Interpretability (MLI) and recommend an MLI for various types of agents, to aid their safe deployment in real-world settings.
Pre-trained Language Models (PLMs) which are trained on large text corpus via self-supervised learning method, have yielded promising performance on various tasks in Natural Language Processing (NLP). However, though PLMs with huge parameters can effectively possess rich knowledge learned from massive training text and benefit downstream tasks at the fine-tuning stage, they still have some limitations such as poor reasoning ability due to the lack of external knowledge. Research has been dedicated to incorporating knowledge into PLMs to tackle these issues. In this paper, we present a comprehensive review of Knowledge-Enhanced Pre-trained Language Models (KE-PLMs) to provide a clear insight into this thriving field. We introduce appropriate taxonomies respectively for Natural Language Understanding (NLU) and Natural Language Generation (NLG) to highlight these two main tasks of NLP. For NLU, we divide the types of knowledge into four categories: linguistic knowledge, text knowledge, knowledge graph (KG), and rule knowledge. The KE-PLMs for NLG are categorized into KG-based and retrieval-based methods. Finally, we point out some promising future directions of KE-PLMs.
Answering questions that require reading texts in an image is challenging for current models. One key difficulty of this task is that rare, polysemous, and ambiguous words frequently appear in images, e.g., names of places, products, and sports teams. To overcome this difficulty, only resorting to pre-trained word embedding models is far from enough. A desired model should utilize the rich information in multiple modalities of the image to help understand the meaning of scene texts, e.g., the prominent text on a bottle is most likely to be the brand. Following this idea, we propose a novel VQA approach, Multi-Modal Graph Neural Network (MM-GNN). It first represents an image as a graph consisting of three sub-graphs, depicting visual, semantic, and numeric modalities respectively. Then, we introduce three aggregators which guide the message passing from one graph to another to utilize the contexts in various modalities, so as to refine the features of nodes. The updated nodes have better features for the downstream question answering module. Experimental evaluations show that our MM-GNN represents the scene texts better and obviously facilitates the performances on two VQA tasks that require reading scene texts.
While it is nearly effortless for humans to quickly assess the perceptual similarity between two images, the underlying processes are thought to be quite complex. Despite this, the most widely used perceptual metrics today, such as PSNR and SSIM, are simple, shallow functions, and fail to account for many nuances of human perception. Recently, the deep learning community has found that features of the VGG network trained on the ImageNet classification task has been remarkably useful as a training loss for image synthesis. But how perceptual are these so-called "perceptual losses"? What elements are critical for their success? To answer these questions, we introduce a new Full Reference Image Quality Assessment (FR-IQA) dataset of perceptual human judgments, orders of magnitude larger than previous datasets. We systematically evaluate deep features across different architectures and tasks and compare them with classic metrics. We find that deep features outperform all previous metrics by huge margins. More surprisingly, this result is not restricted to ImageNet-trained VGG features, but holds across different deep architectures and levels of supervision (supervised, self-supervised, or even unsupervised). Our results suggest that perceptual similarity is an emergent property shared across deep visual representations.
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