Self-consistent Validation for Machine Learning Electronic Structure

Machine learning has emerged as a significant approach to efficiently tackle electronic structure problems. Despite its potential, there is less guarantee for the model to generalize to unseen data that hinders its application in real-world scenarios. To address this issue, a technique has been proposed to estimate the accuracy of the predictions. This method integrates machine learning with self-consistent field methods to achieve both low validation cost and interpret-ability. This, in turn, enables exploration of the model's ability with active learning and instills confidence in its integration into real-world studies.

RanDumb: A Simple Approach that Questions the Efficacy of Continual Representation Learning

We propose RanDumb to examine the efficacy of continual representation learning. RanDumb embeds raw pixels using a fixed random transform which approximates an RBF-Kernel, initialized before seeing any data, and learns a simple linear classifier on top. We present a surprising and consistent finding: RanDumb significantly outperforms the continually learned representations using deep networks across numerous continual learning benchmarks, demonstrating the poor performance of representation learning in these scenarios. RanDumb stores no exemplars and performs a single pass over the data, processing one sample at a time. It complements GDumb, operating in a low-exemplar regime where GDumb has especially poor performance. We reach the same consistent conclusions when RanDumb is extended to scenarios with pretrained models replacing the random transform with pretrained feature extractor. Our investigation is both surprising and alarming as it questions our understanding of how to effectively design and train models that require efficient continual representation learning, and necessitates a principled reinvestigation of the widely explored problem formulation itself. Our code is available at https://github.com/drimpossible/RanDumb.

Revealing Decurve Flows for Generalized Graph Propagation

This study addresses the limitations of the traditional analysis of message-passing, central to graph learning, by defining {\em \textbf{generalized propagation}} with directed and weighted graphs. The significance manifest in two ways. \textbf{Firstly}, we propose {\em Generalized Propagation Neural Networks} (\textbf{GPNNs}), a framework that unifies most propagation-based graph neural networks. By generating directed-weighted propagation graphs with adjacency function and connectivity function, GPNNs offer enhanced insights into attention mechanisms across various graph models. We delve into the trade-offs within the design space with empirical experiments and emphasize the crucial role of the adjacency function for model expressivity via theoretical analysis. \textbf{Secondly}, we propose the {\em Continuous Unified Ricci Curvature} (\textbf{CURC}), an extension of celebrated {\em Ollivier-Ricci Curvature} for directed and weighted graphs. Theoretically, we demonstrate that CURC possesses continuity, scale invariance, and a lower bound connection with the Dirichlet isoperimetric constant validating bottleneck analysis for GPNNs. We include a preliminary exploration of learned propagation patterns in datasets, a first in the field. We observe an intriguing ``{\em \textbf{decurve flow}}'' - a curvature reduction during training for models with learnable propagation, revealing the evolution of propagation over time and a deeper connection to over-smoothing and bottleneck trade-off.

Secret Collusion Among Generative AI Agents

Recent capability increases in large language models (LLMs) open up applications in which teams of communicating generative AI agents solve joint tasks. This poses privacy and security challenges concerning the unauthorised sharing of information, or other unwanted forms of agent coordination. Modern steganographic techniques could render such dynamics hard to detect. In this paper, we comprehensively formalise the problem of secret collusion in systems of generative AI agents by drawing on relevant concepts from both the AI and security literature. We study incentives for the use of steganography, and propose a variety of mitigation measures. Our investigations result in a model evaluation framework that systematically tests capabilities required for various forms of secret collusion. We provide extensive empirical results across a range of contemporary LLMs. While the steganographic capabilities of current models remain limited, GPT-4 displays a capability jump suggesting the need for continuous monitoring of steganographic frontier model capabilities. We conclude by laying out a comprehensive research program to mitigate future risks of collusion between generative AI models.

From Categories to Classifier: Name-Only Continual Learning by Exploring the Web

Continual Learning (CL) often relies on the availability of extensive annotated datasets, an assumption that is unrealistically time-consuming and costly in practice. We explore a novel paradigm termed name-only continual learning where time and cost constraints prohibit manual annotation. In this scenario, learners adapt to new category shifts using only category names without the luxury of annotated training data. Our proposed solution leverages the expansive and ever-evolving internet to query and download uncurated webly-supervised data for image classification. We investigate the reliability of our web data and find them comparable, and in some cases superior, to manually annotated datasets. Additionally, we show that by harnessing the web, we can create support sets that surpass state-of-the-art name-only classification that create support sets using generative models or image retrieval from LAION-5B, achieving up to 25% boost in accuracy. When applied across varied continual learning contexts, our method consistently exhibits a small performance gap in comparison to models trained on manually annotated datasets. We present EvoTrends, a class-incremental dataset made from the web to capture real-world trends, created in just minutes. Overall, this paper underscores the potential of using uncurated webly-supervised data to mitigate the challenges associated with manual data labeling in continual learning.

When Do Prompting and Prefix-Tuning Work? A Theory of Capabilities and Limitations

Context-based fine-tuning methods, including prompting, in-context learning, soft prompting (also known as prompt tuning), and prefix-tuning, have gained popularity due to their ability to often match the performance of full fine-tuning with a fraction of the parameters. Despite their empirical successes, there is little theoretical understanding of how these techniques influence the internal computation of the model and their expressiveness limitations. We show that despite the continuous embedding space being more expressive than the discrete token space, soft-prompting and prefix-tuning are strictly less expressive than full fine-tuning, even with the same number of learnable parameters. Concretely, context-based fine-tuning cannot change the relative attention pattern over the content and can only bias the outputs of an attention layer in a fixed direction. This suggests that while techniques like prompting, in-context learning, soft prompting, and prefix-tuning can effectively elicit skills present in the pretrained model, they cannot learn novel tasks that require new attention patterns.

Revisiting Evaluation Metrics for Semantic Segmentation: Optimization and Evaluation of Fine-grained Intersection over Union

Semantic segmentation datasets often exhibit two types of imbalance: \textit{class imbalance}, where some classes appear more frequently than others and \textit{size imbalance}, where some objects occupy more pixels than others. This causes traditional evaluation metrics to be biased towards \textit{majority classes} (e.g. overall pixel-wise accuracy) and \textit{large objects} (e.g. mean pixel-wise accuracy and per-dataset mean intersection over union). To address these shortcomings, we propose the use of fine-grained mIoUs along with corresponding worst-case metrics, thereby offering a more holistic evaluation of segmentation techniques. These fine-grained metrics offer less bias towards large objects, richer statistical information, and valuable insights into model and dataset auditing. Furthermore, we undertake an extensive benchmark study, where we train and evaluate 15 modern neural networks with the proposed metrics on 12 diverse natural and aerial segmentation datasets. Our benchmark study highlights the necessity of not basing evaluations on a single metric and confirms that fine-grained mIoUs reduce the bias towards large objects. Moreover, we identify the crucial role played by architecture designs and loss functions, which lead to best practices in optimizing fine-grained metrics. The code is available at \href{https://github.com/zifuwanggg/JDTLosses}{https://github.com/zifuwanggg/JDTLosses}.

Segment, Select, Correct: A Framework for Weakly-Supervised Referring Segmentation

Referring Image Segmentation (RIS) - the problem of identifying objects in images through natural language sentences - is a challenging task currently mostly solved through supervised learning. However, while collecting referred annotation masks is a time-consuming process, the few existing weakly-supervised and zero-shot approaches fall significantly short in performance compared to fully-supervised learning ones. To bridge the performance gap without mask annotations, we propose a novel weakly-supervised framework that tackles RIS by decomposing it into three steps: obtaining instance masks for the object mentioned in the referencing instruction (segment), using zero-shot learning to select a potentially correct mask for the given instruction (select), and bootstrapping a model which allows for fixing the mistakes of zero-shot selection (correct). In our experiments, using only the first two steps (zero-shot segment and select) outperforms other zero-shot baselines by as much as 19%, while our full method improves upon this much stronger baseline and sets the new state-of-the-art for weakly-supervised RIS, reducing the gap between the weakly-supervised and fully-supervised methods in some cases from around 33% to as little as 14%. Code is available at https://github.com/fgirbal/segment-select-correct.

Fine-tuning can cripple your foundation model; preserving features may be the solution

Pre-trained foundation models, owing primarily to their enormous capacity and exposure to vast amount of training data scraped from the internet, enjoy the advantage of storing knowledge about plenty of real-world concepts. Such models are typically fine-tuned on downstream datasets to produce remarkable state-of-the-art performances. While various fine-tuning methods have been devised and are shown to be highly effective, we observe that a fine-tuned model's ability to recognize concepts on tasks $\textit{different}$ from the downstream one is reduced significantly compared to its pre-trained counterpart. This is clearly undesirable as a huge amount of time and money went into learning those very concepts in the first place. We call this undesirable phenomenon "concept forgetting" and via experiments show that most end-to-end fine-tuning approaches suffer heavily from this side effect. To this end, we also propose a rather simple fix to this problem by designing a method called LDIFS (short for $\ell_2$ distance in feature space) that simply preserves the features of the original foundation model during fine-tuning. We show that LDIFS significantly reduces concept forgetting without having noticeable impact on the downstream task performance.

Tem-adapter: Adapting Image-Text Pretraining for Video Question Answer

Video-language pre-trained models have shown remarkable success in guiding video question-answering (VideoQA) tasks. However, due to the length of video sequences, training large-scale video-based models incurs considerably higher costs than training image-based ones. This motivates us to leverage the knowledge from image-based pretraining, despite the obvious gaps between image and video domains. To bridge these gaps, in this paper, we propose Tem-Adapter, which enables the learning of temporal dynamics and complex semantics by a visual Temporal Aligner and a textual Semantic Aligner. Unlike conventional pretrained knowledge adaptation methods that only concentrate on the downstream task objective, the Temporal Aligner introduces an extra language-guided autoregressive task aimed at facilitating the learning of temporal dependencies, with the objective of predicting future states based on historical clues and language guidance that describes event progression. Besides, to reduce the semantic gap and adapt the textual representation for better event description, we introduce a Semantic Aligner that first designs a template to fuse question and answer pairs as event descriptions and then learns a Transformer decoder with the whole video sequence as guidance for refinement. We evaluate Tem-Adapter and different pre-train transferring methods on two VideoQA benchmarks, and the significant performance improvement demonstrates the effectiveness of our method.