Adsorption energy, a reactivity descriptor, should be accurately assessed for efficient catalyst screening. This evaluation requires determining the lowest energy across various adsorption configurations on the catalytic surface. While graph neural networks (GNNs) have gained popularity as a machine learning approach for computing the energy of catalyst systems, they rely heavily on atomic spatial coordinates and often lack clarity in their interpretations. Recent advancements in language models have broadened their applicability to predicting catalytic properties, allowing us to bypass the complexities of graph representation. These models are adept at handling textual data, making it possible to incorporate observable features in a human-readable format. However, language models encounter challenges in accurately predicting the energy of adsorption configurations, typically showing a high mean absolute error (MAE) of about 0.71 eV. Our study addresses this limitation by introducing a self-supervised multi-modal learning approach, termed graph-assisted pretraining. This method significantly reduces the MAE to 0.35 eV through a combination of data augmentation, achieving comparable accuracy with DimeNet++ while using 0.4% of its training data size. Furthermore, the Transformer encoder at the core of the language model can provide insights into the feature focus through its attention scores. This analysis shows that our multimodal training effectively redirects the model's attention toward relevant adsorption configurations from adsorbate-related features, enhancing prediction accuracy and interpretability.
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Instruction Tuning (IT), the process of training large language models (LLMs) using instruction-response pairs, has emerged as the predominant method for transforming base pre-trained LLMs into open-domain conversational agents. While IT has achieved notable success and widespread adoption, its limitations and shortcomings remain underexplored. In this paper, through rigorous experiments and an in-depth analysis of the changes LLMs undergo through IT, we reveal various limitations of IT. In particular, we show that (1) IT fails to enhance knowledge or skills in LLMs. LoRA fine-tuning is limited to learning response initiation and style tokens, and full-parameter fine-tuning leads to knowledge degradation. (2) Copying response patterns from IT datasets derived from knowledgeable sources leads to a decline in response quality. (3) Full-parameter fine-tuning increases hallucination by inaccurately borrowing tokens from conceptually similar instances in the IT dataset for generating responses. (4) Popular methods to improve IT do not lead to performance improvements over a simple LoRA fine-tuned model. Our findings reveal that responses generated solely from pre-trained knowledge consistently outperform responses by models that learn any form of new knowledge from IT on open-source datasets. We hope the insights and challenges revealed inspire future work.
Extracting information efficiently from quantum systems is a major component of quantum information processing tasks. Randomized measurements, or classical shadows, enable predicting many properties of arbitrary quantum states using few measurements. While random single qubit measurements are experimentally friendly and suitable for learning low-weight Pauli observables, they perform poorly for nonlocal observables. Prepending a shallow random quantum circuit before measurements maintains this experimental friendliness, but also has favorable sample complexities for observables beyond low-weight Paulis, including high-weight Paulis and global low-rank properties such as fidelity. However, in realistic scenarios, quantum noise accumulated with each additional layer of the shallow circuit biases the results. To address these challenges, we propose the robust shallow shadows protocol. Our protocol uses Bayesian inference to learn the experimentally relevant noise model and mitigate it in postprocessing. This mitigation introduces a bias-variance trade-off: correcting for noise-induced bias comes at the cost of a larger estimator variance. Despite this increased variance, as we demonstrate on a superconducting quantum processor, our protocol correctly recovers state properties such as expectation values, fidelity, and entanglement entropy, while maintaining a lower sample complexity compared to the random single qubit measurement scheme. We also theoretically analyze the effects of noise on sample complexity and show how the optimal choice of the shallow shadow depth varies with noise strength. This combined theoretical and experimental analysis positions the robust shallow shadow protocol as a scalable, robust, and sample-efficient protocol for characterizing quantum states on current quantum computing platforms.
Recent advancements in foundation models have yielded impressive performance across a wide range of tasks. Meanwhile, for specific applications, practitioners have been developing specialized application models. To enjoy the benefits of both kinds of models, one natural path is to transfer the knowledge in foundation models into specialized application models, which are generally more efficient for serving. Techniques from knowledge distillation may be applied here, where the application model learns to mimic the foundation model. However, specialized application models and foundation models have substantial gaps in capacity, employing distinct architectures, using different input features from different modalities, and being optimized on different distributions. These differences in model characteristics lead to significant challenges for distillation methods. In this work, we propose creating a teaching committee comprising both foundation model teachers and complementary teachers. Complementary teachers possess model characteristics akin to the student's, aiming to bridge the gap between the foundation model and specialized application models for a smoother knowledge transfer. Further, to accommodate the dissimilarity among the teachers in the committee, we introduce DiverseDistill, which allows the student to understand the expertise of each teacher and extract task knowledge. Our evaluations demonstrate that adding complementary teachers enhances student performance. Finally, DiverseDistill consistently outperforms baseline distillation methods, regardless of the teacher choices, resulting in significantly improved student performance.
Parameter-efficient fine-tuning optimizes large, pre-trained foundation models by updating a subset of parameters; in this class, Low-Rank Adaptation (LoRA) is particularly effective. Inspired by an effort to investigate the different roles of LoRA matrices during fine-tuning, this paper characterizes and leverages unexpected asymmetry in the importance of low-rank adapter matrices. Specifically, when updating the parameter matrices of a neural network by adding a product $BA$, we observe that the $B$ and $A$ matrices have distinct functions: $A$ extracts features from the input, while $B$ uses these features to create the desired output. Based on this observation, we demonstrate that fine-tuning $B$ is inherently more effective than fine-tuning $A$, and that a random untrained $A$ should perform nearly as well as a fine-tuned one. Using an information-theoretic lens, we also bound the generalization of low-rank adapters, showing that the parameter savings of exclusively training $B$ improves the bound. We support our conclusions with experiments on RoBERTa, BART-Large, LLaMA-2, and ViTs.
Bayesian clustering typically relies on mixture models, with each component interpreted as a different cluster. After defining a prior for the component parameters and weights, Markov chain Monte Carlo (MCMC) algorithms are commonly used to produce samples from the posterior distribution of the component labels. The data are then clustered by minimizing the expectation of a clustering loss function that favours similarity to the component labels. Unfortunately, although these approaches are routinely implemented, clustering results are highly sensitive to kernel misspecification. For example, if Gaussian kernels are used but the true density of data within a cluster is even slightly non-Gaussian, then clusters will be broken into multiple Gaussian components. To address this problem, we develop Fusing of Localized Densities (FOLD), a novel clustering method that melds components together using the posterior of the kernels. FOLD has a fully Bayesian decision theoretic justification, naturally leads to uncertainty quantification, can be easily implemented as an add-on to MCMC algorithms for mixtures, and favours a small number of distinct clusters. We provide theoretical support for FOLD including clustering optimality under kernel misspecification. In simulated experiments and real data, FOLD outperforms competitors by minimizing the number of clusters while inferring meaningful group structure.
Generative Pre-trained Transformer (GPT) models have exhibited exciting progress in their capabilities, capturing the interest of practitioners and the public alike. Yet, while the literature on the trustworthiness of GPT models remains limited, practitioners have proposed employing capable GPT models for sensitive applications such as healthcare and finance -- where mistakes can be costly. To this end, this work proposes a comprehensive trustworthiness evaluation for large language models with a focus on GPT-4 and GPT-3.5, considering diverse perspectives -- including toxicity, stereotype bias, adversarial robustness, out-of-distribution robustness, robustness on adversarial demonstrations, privacy, machine ethics, and fairness. Based on our evaluations, we discover previously unpublished vulnerabilities to trustworthiness threats. For instance, we find that GPT models can be easily misled to generate toxic and biased outputs and leak private information in both training data and conversation history. We also find that although GPT-4 is usually more trustworthy than GPT-3.5 on standard benchmarks, GPT-4 is more vulnerable given jailbreaking system or user prompts, potentially because GPT-4 follows (misleading) instructions more precisely. Our work illustrates a comprehensive trustworthiness evaluation of GPT models and sheds light on the trustworthiness gaps. Our benchmark is publicly available at //decodingtrust.github.io/ ; our dataset can be previewed at //huggingface.co/datasets/AI-Secure/DecodingTrust ; a concise version of this work is at //openreview.net/pdf?id=kaHpo8OZw2 .
We introduce a framework for benchmarking optimizers according to multiple criteria over various test functions. Based on a recently introduced union-free generic depth function for partial orders/rankings, it fully exploits the ordinal information and allows for incomparability. Our method describes the distribution of all partial orders/rankings, avoiding the notorious shortcomings of aggregation. This permits to identify test functions that produce central or outlying rankings of optimizers and to assess the quality of benchmarking suites.
This paper investigates the problem of noncoherent direction-of-arrival (DOA) estimation using different sparse subarrays. In particular, we present a Multiple Measurements Vector (MMV) model for noncoherent DOA estimation based on a low-rank and sparse recovery optimization problem. Moreover, we develop two different practical strategies to obtain sparse arrays and subarrays: i) the subarrays are generated from a main sparse array geometry (Type-I sparse array), and ii) the sparse subarrays that are directly designed and grouped together to generate the whole sparse array (Type-II sparse array). Numerical results demonstrate that the proposed MMV model can benefit from multiple data records and that Type-II sparse noncoherent arrays are superior in performance for DOA estimation
With the incorporation of the UNet architecture, diffusion probabilistic models have become a dominant force in image generation tasks. One key design in UNet is the skip connections between the encoder and decoder blocks. Although skip connections have been shown to improve training stability and model performance, we reveal that such shortcuts can be a limiting factor for the complexity of the transformation. As the sampling steps decrease, the generation process and the role of the UNet get closer to the push-forward transformations from Gaussian distribution to the target, posing a challenge for the network's complexity. To address this challenge, we propose Skip-Tuning, a simple yet surprisingly effective training-free tuning method on the skip connections. Our method can achieve 100% FID improvement for pretrained EDM on ImageNet 64 with only 19 NFEs (1.75), breaking the limit of ODE samplers regardless of sampling steps. Surprisingly, the improvement persists when we increase the number of sampling steps and can even surpass the best result from EDM-2 (1.58) with only 39 NFEs (1.57). Comprehensive exploratory experiments are conducted to shed light on the surprising effectiveness. We observe that while Skip-Tuning increases the score-matching losses in the pixel space, the losses in the feature space are reduced, particularly at intermediate noise levels, which coincide with the most effective range accounting for image quality improvement.
Individuals with vision impairments employ a variety of strategies for object identification, such as pans or soy sauce, in the culinary process. In addition, they often rely on contextual details about objects, such as location, orientation, and current status, to autonomously execute cooking activities. To understand how people with vision impairments collect and use the contextual information of objects while cooking, we conducted a contextual inquiry study with 12 participants in their own kitchens. This research aims to analyze object interaction dynamics in culinary practices to enhance assistive vision technologies for visually impaired cooks. We outline eight different types of contextual information and the strategies that blind cooks currently use to access the information while preparing meals. Further, we discuss preferences for communicating contextual information about kitchen objects as well as considerations for the deployment of AI-powered assistive technologies.
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