Gaussian Processes (GPs) are widely seen as the state-of-the-art surrogate models for Bayesian optimization (BO) due to their ability to model uncertainty and their performance on tasks where correlations are easily captured (such as those defined by Euclidean metrics) and their ability to be efficiently updated online. However, the performance of GPs depends on the choice of kernel, and kernel selection for complex correlation structures is often difficult or must be made bespoke. While Bayesian neural networks (BNNs) are a promising direction for higher capacity surrogate models, they have so far seen limited use due to poor performance on some problem types. In this paper, we propose an approach which shows competitive performance on many problem types, including some that BNNs typically struggle with. We build on variational Bayesian last layers (VBLLs), and connect training of these models to exact conditioning in GPs. We exploit this connection to develop an efficient online training algorithm that interleaves conditioning and optimization. Our findings suggest that VBLL networks significantly outperform GPs and other BNN architectures on tasks with complex input correlations, and match the performance of well-tuned GPs on established benchmark tasks.

Prompting Large Language Models (LLMs), or providing context on the expected model of operation, is an effective way to steer the outputs of such models to satisfy human desiderata after they have been trained. But in rapidly evolving domains, there is often need to fine-tune LLMs to improve either the kind of knowledge in their memory or their abilities to perform open ended reasoning in new domains. When human's learn new concepts, we often do so by linking the new material that we are studying to concepts we have already learned before. To that end, we ask, "can prompting help us teach LLMs how to learn". In this work, we study a novel generalization of instruction tuning, called contextual fine-tuning, to fine-tune LLMs. Our method leverages instructional prompts designed to mimic human cognitive strategies in learning and problem-solving to guide the learning process during training, aiming to improve the model’s interpretation and understanding of domain-specific knowledge. We empirically demonstrate that this simple yet effective modification improves the ability of LLMs to be fine-tuned rapidly on new datasets both within the medical and financial domains.

We introduce a deterministic variational formulation for training Bayesian last layer neural networks. This yields a sampling-free, single-pass model and loss that effectively improves uncertainty estimation. Our variational Bayesian last layer (VBLL) can be trained and evaluated with only quadratic complexity in last layer width, and is thus (nearly) computationally free to add to standard architectures. We experimentally investigate VBLLs, and show that they improve predictive accuracy, calibration, and out of distribution detection over baselines across both regression and classification. Finally, we investigate combining VBLL layers with variational Bayesian feature learning, yielding a lower variance collapsed variational inference method for Bayesian neural networks.

As autonomous decision-making agents move from narrow operating environments to unstructured worlds, learning systems must move from a closed-world formulation to an open-world and few-shot setting in which agents continuously learn new classes from small amounts of information. This stands in stark contrast to modern machine learning systems that are typically designed with a known set of classes and a large number of examples for each class. In this work we extend embedding-based few-shot learning algorithms to the open-world recognition setting. We combine Bayesian non-parametric class priors with an embedding-based pre-training scheme to yield a highly flexible framework which we refer to as few-shot learning for open world recognition (FLOWR). We benchmark our framework on open-world extensions of the common MiniImageNet and TieredImageNet few-shot learning datasets. Our results show, compared to prior methods, strong classification accuracy performance and up to a 12% improvement in H-measure (a measure of novel class detection) from our non-parametric open-world few-shot learning scheme.

The efficient exploration of chemical space to design molecules with intended properties enables the accelerated discovery of drugs, materials, and catalysts, and is one of the most important outstanding challenges in chemistry. Encouraged by the recent surge in computer power and artificial intelligence development, many algorithms have been developed to tackle this problem. However, despite the emergence of many new approaches in recent years, comparatively little progress has been made in developing realistic benchmarks that reflect the complexity of molecular design for real-world applications. In this work, we develop a set of practical benchmark tasks relying on physical simulation of molecular systems mimicking real-life molecular design problems for materials, drugs, and chemical reactions. Additionally, we demonstrate the utility and ease of use of our new benchmark set by demonstrating how to compare the performance of several well-established families of algorithms. Overall, we believe that our benchmark suite will help move the field towards more realistic molecular design benchmarks, and move the development of inverse molecular design algorithms closer to the practice of designing molecules that solve existing problems in both academia and industry alike.

The device dynamics of haptic systems play a crucial role in the performance of the human user. Typical operation of a haptic device during simulation requires the user to perform common tasks that constitute the bases for all user actions. These common tasks include manipulation, selection, and navigation. Navigation requires the user to transition the end-effector across regions of the device workspace moving to a new location of interest within the virtual scene. In this study we investigate the role that the inertia tensor coupling has on user performance during navigational tasks. We also adapt the operation and admissible-motion space representation for haptic systems in which forces causing deviations from a desired path can be thought of as parasitic forces that degrade a users performance. Dynamic simulations were carried out to gain insight into the effects of navigating along paths of varying coupling using a 2DOF five-bar mechanism and were experimentally validated with a Quansar 2DOF Pantograph device.