分析高维损失函数的几何特性，例如局部曲率以及围绕损失空间某个特定点的其他Optima的存在，可以帮助您更好地理解神经网络结构，实现属性和学习绩效之间的相互作用。在这项工作中，我们将概念从高维概率和差异几何形状结合在一起，以研究低维损耗表示中的曲率特性如何取决于原始损失空间中的曲率。我们表明，如果使用随机投影，则很少在较低维表示中正确识别原始空间中的鞍点。在这样的预测中，较低维表示中的预期曲率与原始损耗空间中的平均曲率成正比。因此，原始损耗空间中的平均曲率决定了鞍点是否平均显示为最小值，最大值或几乎平坦的区域。我们使用预期曲率和平均曲率（即标准化的Hessian Trace）之间的连接来估计黑森的痕迹，而无需像Hutchinson的方法一样计算Hessian或Hessian-Vector产品。由于随机预测无法正确识别马鞍信息，因此我们建议沿着与最大和最小的主要曲线相关的Hessian指示进行预测。我们将发现与正在进行的有关损失景观平坦性和普遍性的辩论联系起来。最后，我们在不同图像分类器上的数值实验中说明了我们的方法，最高$ 7 \ times 10^6 $参数。

Previous work has shown the potential of deep learning to predict renal obstruction using kidney ultrasound images. However, these image-based classifiers have been trained with the goal of single-visit inference in mind. We compare methods from video action recognition (i.e. convolutional pooling, LSTM, TSM) to adapt single-visit convolutional models to handle multiple visit inference. We demonstrate that incorporating images from a patient's past hospital visits provides only a small benefit for the prediction of obstructive hydronephrosis. Therefore, inclusion of prior ultrasounds is beneficial, but prediction based on the latest ultrasound is sufficient for patient risk stratification.

Applying deep learning concepts from image detection and graph theory has greatly advanced protein-ligand binding affinity prediction, a challenge with enormous ramifications for both drug discovery and protein engineering. We build upon these advances by designing a novel deep learning architecture consisting of a 3-dimensional convolutional neural network utilizing channel-wise attention and two graph convolutional networks utilizing attention-based aggregation of node features. HAC-Net (Hybrid Attention-Based Convolutional Neural Network) obtains state-of-the-art results on the PDBbind v.2016 core set, the most widely recognized benchmark in the field. We extensively assess the generalizability of our model using multiple train-test splits, each of which maximizes differences between either protein structures, protein sequences, or ligand extended-connectivity fingerprints. Furthermore, we perform 10-fold cross-validation with a similarity cutoff between SMILES strings of ligands in the training and test sets, and also evaluate the performance of HAC-Net on lower-quality data. We envision that this model can be extended to a broad range of supervised learning problems related to structure-based biomolecular property prediction. All of our software is available as open source at https://github.com/gregory-kyro/HAC-Net/.

In recent years several learning approaches to point goal navigation in previously unseen environments have been proposed. They vary in the representations of the environments, problem decomposition, and experimental evaluation. In this work, we compare the state-of-the-art Deep Reinforcement Learning based approaches with Partially Observable Markov Decision Process (POMDP) formulation of the point goal navigation problem. We adapt the (POMDP) sub-goal framework proposed by [1] and modify the component that estimates frontier properties by using partial semantic maps of indoor scenes built from images' semantic segmentation. In addition to the well-known completeness of the model-based approach, we demonstrate that it is robust and efficient in that it leverages informative, learned properties of the frontiers compared to an optimistic frontier-based planner. We also demonstrate its data efficiency compared to the end-to-end deep reinforcement learning approaches. We compare our results against an optimistic planner, ANS and DD-PPO on Matterport3D dataset using the Habitat Simulator. We show comparable, though slightly worse performance than the SOTA DD-PPO approach, yet with far fewer data.

Understanding geometric properties of natural language processing models' latent spaces allows the manipulation of these properties for improved performance on downstream tasks. One such property is the amount of data spread in a model's latent space, or how fully the available latent space is being used. In this work, we define data spread and demonstrate that the commonly used measures of data spread, Average Cosine Similarity and a partition function min/max ratio I(V), do not provide reliable metrics to compare the use of latent space across models. We propose and examine eight alternative measures of data spread, all but one of which improve over these current metrics when applied to seven synthetic data distributions. Of our proposed measures, we recommend one principal component-based measure and one entropy-based measure that provide reliable, relative measures of spread and can be used to compare models of different sizes and dimensionalities.

It is known that neural networks have the problem of being over-confident when directly using the output label distribution to generate uncertainty measures. Existing methods mainly resolve this issue by retraining the entire model to impose the uncertainty quantification capability so that the learned model can achieve desired performance in accuracy and uncertainty prediction simultaneously. However, training the model from scratch is computationally expensive and may not be feasible in many situations. In this work, we consider a more practical post-hoc uncertainty learning setting, where a well-trained base model is given, and we focus on the uncertainty quantification task at the second stage of training. We propose a novel Bayesian meta-model to augment pre-trained models with better uncertainty quantification abilities, which is effective and computationally efficient. Our proposed method requires no additional training data and is flexible enough to quantify different uncertainties and easily adapt to different application settings, including out-of-domain data detection, misclassification detection, and trustworthy transfer learning. We demonstrate our proposed meta-model approach's flexibility and superior empirical performance on these applications over multiple representative image classification benchmarks.

Convolutional neural networks (CNNs) are currently among the most widely-used neural networks available and achieve state-of-the-art performance for many problems. While originally applied to computer vision tasks, CNNs work well with any data with a spatial relationship, besides images, and have been applied to different fields. However, recent works have highlighted how CNNs, like other deep learning models, are sensitive to noise injection which can jeopardise their performance. This paper quantifies the numerical uncertainty of the floating point arithmetic inaccuracies of the inference stage of DeepGOPlus, a CNN that predicts protein function, in order to determine its numerical stability. In addition, this paper investigates the possibility to use reduced-precision floating point formats for DeepGOPlus inference to reduce memory consumption and latency. This is achieved with Monte Carlo Arithmetic, a technique that experimentally quantifies floating point operation errors and VPREC, a tool that emulates results with customizable floating point precision formats. Focus is placed on the inference stage as it is the main deliverable of the DeepGOPlus model that will be used across environments and therefore most likely be subjected to the most amount of noise. Furthermore, studies have shown that the inference stage is the part of the model which is most disposed to being scaled down in terms of reduced precision. All in all, it has been found that the numerical uncertainty of the DeepGOPlus CNN is very low at its current numerical precision format, but the model cannot currently be reduced to a lower precision that might render it more lightweight.

With water quality management processes, identifying and interpreting relationships between features, such as location and weather variable tuples, and water quality variables, such as levels of bacteria, is key to gaining insights and identifying areas where interventions should be made. There is a need for a search process to identify the locations and types of phenomena that are influencing water quality and a need to explain why the quality is being affected and which factors are most relevant. This paper addresses both of these issues through the development of a process for collecting data for features that represent a variety of variables over a spatial region, which are used for training and inference, and analysing the performance of the features using the model and Shapley values. Shapley values originated in cooperative game theory and can be used to aid in the interpretation of machine learning results. Evaluations are performed using several machine learning algorithms and water quality data from the Dublin Grand Canal basin.

Oxidation states are the charges of atoms after their ionic approximation of their bonds, which have been widely used in charge-neutrality verification, crystal structure determination, and reaction estimation. Currently only heuristic rules exist for guessing the oxidation states of a given compound with many exceptions. Recent work has developed machine learning models based on heuristic structural features for predicting the oxidation states of metal ions. However, composition based oxidation state prediction still remains elusive so far, which is more important in new material discovery for which the structures are not even available. This work proposes a novel deep learning based BERT transformer language model BERTOS for predicting the oxidation states of all elements of inorganic compounds given only their chemical composition. Our model achieves 96.82\% accuracy for all-element oxidation states prediction benchmarked on the cleaned ICSD dataset and achieves 97.61\% accuracy for oxide materials. We also demonstrate how it can be used to conduct large-scale screening of hypothetical material compositions for materials discovery.

In this paper, hypernetworks are trained to generate behaviors across a range of unseen task conditions, via a novel TD-based training objective and data from a set of near-optimal RL solutions for training tasks. This work relates to meta RL, contextual RL, and transfer learning, with a particular focus on zero-shot performance at test time, enabled by knowledge of the task parameters (also known as context). Our technical approach is based upon viewing each RL algorithm as a mapping from the MDP specifics to the near-optimal value function and policy and seek to approximate it with a hypernetwork that can generate near-optimal value functions and policies, given the parameters of the MDP. We show that, under certain conditions, this mapping can be considered as a supervised learning problem. We empirically evaluate the effectiveness of our method for zero-shot transfer to new reward and transition dynamics on a series of continuous control tasks from DeepMind Control Suite. Our method demonstrates significant improvements over baselines from multitask and meta RL approaches.