Gotcha! Don't trick me with unanswerable questions! Self-aligning Large Language Models for Responding to Unknown Questions

Despite the remarkable abilities of Large Language Models (LLMs) to answer questions, they often display a considerable level of overconfidence even when the question does not have a definitive answer. To avoid providing hallucinated answers to these unknown questions, existing studies typically investigate approaches to refusing to answer these questions. In this work, we propose a novel and scalable self-alignment method to utilize the LLM itself to enhance its response-ability to different types of unknown questions, being capable of not only refusing to answer but also providing explanation to the unanswerability of unknown questions. Specifically, the Self-Align method first employ a two-stage class-aware self-augmentation approach to generate a large amount of unknown question-response data. Then we conduct disparity-driven self-curation to select qualified data for fine-tuning the LLM itself for aligning the responses to unknown questions as desired. Experimental results on two datasets across four types of unknown questions validate the superiority of the Self-Align method over existing baselines in terms of three types of task formulation.

Conversational Crowdsensing: A Parallel Intelligence Powered Novel Sensing Approach

The transition from CPS-based Industry 4.0 to CPSS-based Industry 5.0 brings new requirements and opportunities to current sensing approaches, especially in light of recent progress in Chatbots and Large Language Models (LLMs). Therefore, the advancement of parallel intelligence-powered Crowdsensing Intelligence (CSI) is witnessed, which is currently advancing towards linguistic intelligence. In this paper, we propose a novel sensing paradigm, namely conversational crowdsensing, for Industry 5.0. It can alleviate workload and professional requirements of individuals and promote the organization and operation of diverse workforce, thereby facilitating faster response and wider popularization of crowdsensing systems. Specifically, we design the architecture of conversational crowdsensing to effectively organize three types of participants (biological, robotic, and digital) from diverse communities. Through three levels of effective conversation (i.e., inter-human, human-AI, and inter-AI), complex interactions and service functionalities of different workers can be achieved to accomplish various tasks across three sensing phases (i.e., requesting, scheduling, and executing). Moreover, we explore the foundational technologies for realizing conversational crowdsensing, encompassing LLM-based multi-agent systems, scenarios engineering and conversational human-AI cooperation. Finally, we present potential industrial applications of conversational crowdsensing and discuss its implications. We envision that conversations in natural language will become the primary communication channel during crowdsensing process, enabling richer information exchange and cooperative problem-solving among humans, robots, and AI.

ONNXExplainer: an ONNX Based Generic Framework to Explain Neural Networks Using Shapley Values

Understanding why a neural network model makes certain decisions can be as important as the inference performance. Various methods have been proposed to help practitioners explain the prediction of a neural network model, of which Shapley values are most popular. SHAP package is a leading implementation of Shapley values to explain neural networks implemented in TensorFlow or PyTorch but lacks cross-platform support, one-shot deployment and is highly inefficient. To address these problems, we present the ONNXExplainer, which is a generic framework to explain neural networks using Shapley values in the ONNX ecosystem. In ONNXExplainer, we develop its own automatic differentiation and optimization approach, which not only enables One-Shot Deployment of neural networks inference and explanations, but also significantly improves the efficiency to compute explanation with less memory consumption. For fair comparison purposes, we also implement the same optimization in TensorFlow and PyTorch and measure its performance against the current state of the art open-source counterpart, SHAP. Extensive benchmarks demonstrate that the proposed optimization approach improves the explanation latency of VGG19, ResNet50, DenseNet201, and EfficientNetB0 by as much as 500%.

Improving Transformer-based Networks With Locality For Automatic Speaker Verification

Recently, Transformer-based architectures have been explored for speaker embedding extraction. Although the Transformer employs the self-attention mechanism to efficiently model the global interaction between token embeddings, it is inadequate for capturing short-range local context, which is essential for the accurate extraction of speaker information. In this study, we enhance the Transformer with the enhanced locality modeling in two directions. First, we propose the Locality-Enhanced Conformer (LE-Confomer) by introducing depth-wise convolution and channel-wise attention into the Conformer blocks. Second, we present the Speaker Swin Transformer (SST) by adapting the Swin Transformer, originally proposed for vision tasks, into speaker embedding network. We evaluate the proposed approaches on the VoxCeleb datasets and a large-scale Microsoft internal multilingual (MS-internal) dataset. The proposed models achieve 0.75% EER on VoxCeleb 1 test set, outperforming the previously proposed Transformer-based models and CNN-based models, such as ResNet34 and ECAPA-TDNN. When trained on the MS-internal dataset, the proposed models achieve promising results with 14.6% relative reduction in EER over the Res2Net50 model.

Learnable Blur Kernel for Single-Image Defocus Deblurring in the Wild

Recent research showed that the dual-pixel sensor has made great progress in defocus map estimation and image defocus deblurring. However, extracting real-time dual-pixel views is troublesome and complex in algorithm deployment. Moreover, the deblurred image generated by the defocus deblurring network lacks high-frequency details, which is unsatisfactory in human perception. To overcome this issue, we propose a novel defocus deblurring method that uses the guidance of the defocus map to implement image deblurring. The proposed method consists of a learnable blur kernel to estimate the defocus map, which is an unsupervised method, and a single-image defocus deblurring generative adversarial network (DefocusGAN) for the first time. The proposed network can learn the deblurring of different regions and recover realistic details. We propose a defocus adversarial loss to guide this training process. Competitive experimental results confirm that with a learnable blur kernel, the generated defocus map can achieve results comparable to supervised methods. In the single-image defocus deblurring task, the proposed method achieves state-of-the-art results, especially significant improvements in perceptual quality, where PSNR reaches 25.56 dB and LPIPS reaches 0.111.

Physics Guided Generative Adversarial Networks for Generations of Crystal Materials with Symmetry Constraints

Discovering new materials is a long-standing challenging task that is critical to the progress of human society. Conventional approaches such as trial-and-error experiments and computational simulations are labor-intensive or costly with their success heavily depending on experts' heuristics. Recently deep generative models have been successfully proposed for materials generation by learning implicit knowledge from known materials datasets, with performance however limited by their confinement to a special material family or failing to incorporate physical rules into the model training process. Here we propose a Physics Guided Crystal Generative Model (PGCGM) for new materials generation, which captures and exploits the pairwise atomic distance constraints among neighbor atoms and symmetric geometric constraints. By augmenting the base atom sites of materials, our model can generates new materials of 20 space groups. With atom clustering and merging on generated crystal structures, our method increases the generator's validity by 8 times compared to one of the baselines and by 143\% compared to the previous CubicGAN along with its superiority in properties distribution and diversity. We further validated our generated candidates by Density Functional Theory (DFT) calculation, which successfully optimized/relaxed 1869 materials out of 2000, of which 39.6\% are with negative formation energy, indicating their stability.

Semi-supervised teacher-student deep neural network for materials discovery

Data driven generative machine learning models have recently emerged as one of the most promising approaches for new materials discovery. While the generator models can generate millions of candidates, it is critical to train fast and accurate machine learning models to filter out stable, synthesizable materials with desired properties. However, such efforts to build supervised regression or classification screening models have been severely hindered by the lack of unstable or unsynthesizable samples, which usually are not collected and deposited in materials databases such as ICSD and Materials Project (MP). At the same time, there are a significant amount of unlabelled data available in these databases. Here we propose a semi-supervised deep neural network (TSDNN) model for high-performance formation energy and synthesizability prediction, which is achieved via its unique teacher-student dual network architecture and its effective exploitation of the large amount of unlabeled data. For formation energy based stability screening, our semi-supervised classifier achieves an absolute 10.3\% accuracy improvement compared to the baseline CGCNN regression model. For synthesizability prediction, our model significantly increases the baseline PU learning's true positive rate from 87.9\% to 97.9\% using 1/49 model parameters. To further prove the effectiveness of our models, we combined our TSDNN-energy and TSDNN-synthesizability models with our CubicGAN generator to discover novel stable cubic structures. Out of 1000 recommended candidate samples by our models, 512 of them have negative formation energies as validated by our DFT formation energy calculations. Our experimental results show that our semi-supervised deep neural networks can significantly improve the screening accuracy in large-scale generative materials design.

Physics guided deep learning generative models for crystal materials discovery

Deep learning based generative models such as deepfake have been able to generate amazing images and videos. However, these models may need significant transformation when applied to generate crystal materials structures in which the building blocks, the physical atoms are very different from the pixels. Naively transferred generative models tend to generate a large portion of physically infeasible crystal structures that are not stable or synthesizable. Herein we show that by exploiting and adding physically oriented data augmentation, loss function terms, and post processing, our deep adversarial network (GAN) based generative models can now generate crystal structures with higher physical feasibility and expand our previous models which can only create cubic structures.

MaterialsAtlas.org: A Materials Informatics Web App Platform for Materials Discovery and Survey of State-of-the-Art

The availability and easy access of large scale experimental and computational materials data have enabled the emergence of accelerated development of algorithms and models for materials property prediction, structure prediction, and generative design of materials. However, lack of user-friendly materials informatics web servers has severely constrained the wide adoption of such tools in the daily practice of materials screening, tinkering, and design space exploration by materials scientists. Herein we first survey current materials informatics web apps and then propose and develop MaterialsAtlas.org, a web based materials informatics toolbox for materials discovery, which includes a variety of routinely needed tools for exploratory materials discovery, including materials composition and structure check (e.g. for neutrality, electronegativity balance, dynamic stability, Pauling rules), materials property prediction (e.g. band gap, elastic moduli, hardness, thermal conductivity), and search for hypothetical materials. These user-friendly tools can be freely accessed at \url{www.materialsatlas.org}. We argue that such materials informatics apps should be widely developed by the community to speed up the materials discovery processes.