Yinghao Li, Lingkai Kong, Yuanqi Du et al. · gatech
Large molecular representation models pre-trained on massive unlabeled data have shown great success in predicting molecular properties. However, these models may tend to overfit the fine-tuning data, resulting in over-confident predictions on test data that fall outside of the training distribution. To address this issue, uncertainty quantification (UQ) methods can be used to improve the models' calibration of predictions. Although many UQ approaches exist, not all of them lead to improved performance. While some studies have included UQ to improve molecular pre-trained models, the process of selecting suitable backbone and UQ methods for reliable molecular uncertainty estimation remains underexplored. To address this gap, we present MUBen, which evaluates different UQ methods for state-of-the-art backbone molecular representation models to investigate their capabilities. By fine-tuning various backbones using different molecular descriptors as inputs with UQ methods from different categories, we assess the influence of architectural decisions and training strategies. Our study offers insights for selecting UQ for backbone models, which can facilitate research on uncertainty-critical applications in fields such as materials science and drug discovery.
In tunnel boring machine (TBM) underground projects, an accurate description of the rock-soil types distributed in the tunnel can decrease the construction risk ({\it e.g.} surface settlement and landslide) and improve the efficiency of construction. In this paper, we propose an active learning framework, called AL-iGAN, for tunnel geological reconstruction based on TBM operational data. This framework contains two main parts: one is the usage of active learning techniques for recommending new drilling locations to label the TBM operational data and then to form new training samples; and the other is an incremental generative adversarial network for geological reconstruction (iGAN-GR), whose weights can be incrementally updated to improve the reconstruction performance by using the new samples. The numerical experiment validate the effectiveness of the proposed framework as well.
Retrieval-augmented generation enhances large language models (LLMs) by incorporating relevant information from external knowledge sources. This enables LLMs to adapt to specific domains and mitigate hallucinations in knowledge-intensive tasks. However, existing retrievers are often misaligned with LLMs due to their separate training processes and the black-box nature of LLMs. To address this challenge, we propose ARL2, a retriever learning technique that harnesses LLMs as labelers. ARL2 leverages LLMs to annotate and score relevant evidence, enabling learning the retriever from robust LLM supervision. Furthermore, ARL2 uses an adaptive self-training strategy for curating high-quality and diverse relevance data, which can effectively reduce the annotation cost. Extensive experiments demonstrate the effectiveness of ARL2, achieving accuracy improvements of 5.4% on NQ and 4.6% on MMLU compared to the state-of-the-art methods. Additionally, ARL2 exhibits robust transfer learning capabilities and strong zero-shot generalization abilities. Our code will be published at \url{https://github.com/zhanglingxi-cs/ARL2}.
Accurate and real-time traffic forecasting plays an important role in the Intelligent Traffic System and is of great significance for urban traffic planning, traffic management, and traffic control. However, traffic forecasting has always been considered an open scientific issue, owing to the constraints of urban road network topological structure and the law of dynamic change with time, namely, spatial dependence and temporal dependence. To capture the spatial and temporal dependence simultaneously, we propose a novel neural network-based traffic forecasting method, the temporal graph convolutional network (T-GCN) model, which is in combination with the graph convolutional network (GCN) and gated recurrent unit (GRU). Specifically, the GCN is used to learn complex topological structures to capture spatial dependence and the gated recurrent unit is used to learn dynamic changes of traffic data to capture temporal dependence. Then, the T-GCN model is employed to traffic forecasting based on the urban road network. Experiments demonstrate that our T-GCN model can obtain the spatio-temporal correlation from traffic data and the predictions outperform state-of-art baselines on real-world traffic datasets. Our tensorflow implementation of the T-GCN is available at https://github.com/lehaifeng/T-GCN.
In recent years, text-to-speech (TTS) technology has witnessed impressive advancements, particularly with large-scale training datasets, showcasing human-level speech quality and impressive zero-shot capabilities on unseen speakers. However, despite human subjective evaluations, such as the mean opinion score (MOS), remaining the gold standard for assessing the quality of synthetic speech, even state-of-the-art TTS approaches have kept human feedback isolated from training that resulted in mismatched training objectives and evaluation metrics. In this work, we investigate a novel topic of integrating subjective human evaluation into the TTS training loop. Inspired by the recent success of reinforcement learning from human feedback, we propose a comprehensive sampling-annotating-learning framework tailored to TTS optimization, namely uncertainty-aware optimization (UNO). Specifically, UNO eliminates the need for a reward model or preference data by directly maximizing the utility of speech generations while considering the uncertainty that lies in the inherent variability in subjective human speech perception and evaluations. Experimental results of both subjective and objective evaluations demonstrate that UNO considerably improves the zero-shot performance of TTS models in terms of MOS, word error rate, and speaker similarity. Additionally, we present a remarkable ability of UNO that it can adapt to the desired speaking style in emotional TTS seamlessly and flexibly.
Because of the fast advance rate and the improved personnel safety, tunnel boring machines (TBMs) have been widely used in a variety of tunnel construction projects. The dynamic modeling of TBM load parameters (including torque, advance rate and thrust) plays an essential part in the design, safe operation and fault prognostics of this complex engineering system. In this paper, based on in-situ TBM operational data, we use the machine-learning (ML) methods to build the real-time forecast models for TBM load parameters, which can instantaneously provide the future values of the TBM load parameters as long as the current data are collected. To decrease the model complexity and improve the generalization, we also apply the least absolute shrinkage and selection (Lasso) method to extract the essential features of the forecast task. The experimental results show that the forecast models based on deep-learning methods, {\it e.g.}, recurrent neural network and its variants, outperform the ones based on the shallow-learning methods, {\it e.g.}, support vector regression and random forest. Moreover, the Lasso-based feature extraction significantly improves the performance of the resultant models.
Thanks to the increasing availability of drug-drug interactions (DDI) datasets and large biomedical knowledge graphs (KGs), accurate detection of adverse DDI using machine learning models becomes possible. However, it remains largely an open problem how to effectively utilize large and noisy biomedical KG for DDI detection. Due to its sheer size and amount of noise in KGs, it is often less beneficial to directly integrate KGs with other smaller but higher quality data (e.g., experimental data). Most of the existing approaches ignore KGs altogether. Some try to directly integrate KGs with other data via graph neural networks with limited success. Furthermore, most previous works focus on binary DDI prediction whereas the multi-typed DDI pharmacological effect prediction is a more meaningful but harder task. To fill the gaps, we propose a new method SumGNN: knowledge summarization graph neural network, which is enabled by a subgraph extraction module that can efficiently anchor on relevant subgraphs from a KG, a self-attention based subgraph summarization scheme to generate a reasoning path within the subgraph, and a multi-channel knowledge and data integration module that utilizes massive external biomedical knowledge for significantly improved multi-typed DDI predictions. SumGNN outperforms the best baseline by up to 5.54\%, and the performance gain is particularly significant in low data relation types. In addition, SumGNN provides interpretable prediction via the generated reasoning paths for each prediction.
In this paper, we present a new framework to obtain tail inequalities for sums of random matrices. Compared with existing works, our tail inequalities have the following characteristics: 1) high feasibility--they can be used to study the tail behavior of various matrix functions, e.g., arbitrary matrix norms, the absolute value of the sum of the sum of the $j$ largest singular values (resp. eigenvalues) of complex matrices (resp. Hermitian matrices); and 2) independence of matrix dimension --- they do not have the matrix-dimension term as a product factor, and thus are suitable to the scenario of high-dimensional or infinite-dimensional random matrices. The price we pay to obtain these advantages is that the convergence rate of the resulting inequalities will become slow when the number of summand random matrices is large. We also develop the tail inequalities for matrix random series and matrix martingale difference sequence. We also demonstrate usefulness of our tail bounds in several fields. In compressed sensing, we employ the resulted tail inequalities to achieve a proof of the restricted isometry property when the measurement matrix is the sum of random matrices without any assumption on the distributions of matrix entries. In probability theory, we derive a new upper bound to the supreme of stochastic processes. In machine learning, we prove new expectation bounds of sums of random matrices matrix and obtain matrix approximation schemes via random sampling. In quantum information, we show a new analysis relating to the fractional cover number of quantum hypergraphs. In theoretical computer science, we obtain randomness-efficient samplers using matrix expander graphs that can be efficiently implemented in time without dependence on matrix dimensions.
In this paper, we study the risk bounds for samples independently drawn from an infinitely divisible (ID) distribution. In particular, based on a martingale method, we develop two deviation inequalities for a sequence of random variables of an ID distribution with zero Gaussian component. By applying the deviation inequalities, we obtain the risk bounds based on the covering number for the ID distribution. Finally, we analyze the asymptotic convergence of the risk bound derived from one of the two deviation inequalities and show that the convergence rate of the bound is faster than the result for the generic i.i.d. empirical process (Mendelson, 2003).