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Publications
LMAC-TD: Producing Time Domain Explanations for Audio Classifiers
Generative diffusion models, notable for their large parameter count (exceeding 100 million) and operation within high-dimensional image spa… (see more)ces, pose significant challenges for traditional uncertainty estimation methods due to computational demands. In this work, we introduce an innovative framework, Diffusion Ensembles for Capturing Uncertainty (DECU), designed for estimating epistemic uncertainty for diffusion models. The DECU framework introduces a novel method that efficiently trains ensembles of conditional diffusion models by incorporating a static set of pre-trained parameters, drastically reducing the computational burden and the number of parameters that require training. Additionally, DECU employs Pairwise-Distance Estimators (PaiDEs) to accurately measure epistemic uncertainty by evaluating the mutual information between model outputs and weights in high-dimensional spaces. The effectiveness of this framework is demonstrated through experiments on the ImageNet dataset, highlighting its capability to capture epistemic uncertainty, specifically in under-sampled image classes.
2024-09-12
Proceedings of the Fortieth Conference on Uncertainty in Artificial Intelligence (published)
Predicting molecular impact on cellular function is a core challenge in therapeutic design. Phenomic experiments, designed to capture cellul… (see more)ar morphology, utilize microscopy based techniques and demonstrate a high throughput solution for uncovering molecular impact on the cell. In this work, we learn a joint latent space between molecular structures and microscopy phenomic experiments, aligning paired samples with contrastive learning. Specifically, we study the problem ofContrastive PhenoMolecular Retrieval, which consists of zero-shot molecular structure identification conditioned on phenomic experiments. We assess challenges in multi-modal learning of phenomics and molecular modalities such as experimental batch effect, inactive molecule perturbations, and encoding perturbation concentration. We demonstrate improved multi-modal learner retrieval through (1) a uni-modal pre-trained phenomics model, (2) a novel inter sample similarity aware loss, and (3) models conditioned on a representation of molecular concentration. Following this recipe, we propose MolPhenix, a molecular phenomics model. MolPhenix leverages a pre-trained phenomics model to demonstrate significant performance gains across perturbation concentrations, molecular scaffolds, and activity thresholds. In particular, we demonstrate an 8.1x improvement in zero shot molecular retrieval of active molecules over the previous state-of-the-art, reaching 77.33% in top-1% accuracy. These results open the door for machine learning to be applied in virtual phenomics screening, which can significantly benefit drug discovery applications.
Over the past decade, Graph Neural Networks (GNNs) have achieved great success on machine learning tasks with relational data. However, rece… (see more)nt studies have found that heterophily can cause significant performance degradation of GNNs, especially on node-level tasks. Numerous heterophilic benchmark datasets have been put forward to validate the efficacy of heterophily-specific GNNs and various homophily metrics have been designed to help people recognize these malignant datasets. Nevertheless, there still exist multiple pitfalls that severely hinder the proper evaluation of new models and metrics. In this paper, we point out three most serious pitfalls: 1) a lack of hyperparameter tuning; 2) insufficient model evaluation on the real challenging heterophilic datasets; 3) missing quantitative evaluation benchmark for homophily metrics on synthetic graphs. To overcome these challenges, we first train and fine-tune baseline models on
Correction: Economic evaluation of the effect of needle and syringe programs on skin, soft tissue, and vascular infections in people who inject drugs: a microsimulation modelling approach
Deep neural networks provide Reinforcement Learning (RL) powerful function approximators to address large-scale decision-making problems. Ho… (see more)wever, these approximators introduce challenges due to the non-stationary nature of RL training. One source of the challenges in RL is that output predictions can churn, leading to uncontrolled changes after each batch update for states not included in the batch. Although such a churn phenomenon exists in each step of network training, how churn occurs and impacts RL remains under-explored. In this work, we start by characterizing churn in a view of Generalized Policy Iteration with function approximation, and we discover a chain effect of churn that leads to a cycle where the churns in value estimation and policy improvement compound and bias the learning dynamics throughout the iteration. Further, we concretize the study and focus on the learning issues caused by the chain effect in different settings, including greedy action deviation in value-based methods, trust region violation in proximal policy optimization, and dual bias of policy value in actor-critic methods. We then propose a method to reduce the chain effect across different settings, called Churn Approximated ReductIoN (CHAIN), which can be easily plugged into most existing DRL algorithms. Our experiments demonstrate the effectiveness of our method in both reducing churn and improving learning performance across online and offline, value-based and policy-based RL settings, as well as a scaling setting.
Neural network training can be accelerated when a learnable update rule is used in lieu of classic adaptive optimizers (e.g. Adam). However,… (see more) learnable update rules can be costly and unstable to train and use. Recently, Jang et al. (2023) proposed a simpler approach to accelerate training based on weight nowcaster networks (WNNs). In their approach, Adam is used for most of the optimization steps and periodically, only every few steps, a WNN nowcasts (predicts near future) parameters. We improve WNNs by proposing neuron interaction and nowcasting (NiNo) networks. In contrast to WNNs, NiNo leverages neuron connectivity and graph neural networks to more accurately nowcast parameters. We further show that in some networks, such as Transformers, modeling neuron connectivity accurately is challenging. We address this and other limitations, which allows NiNo to accelerate Adam training by up to 50% in vision and language tasks.
Evaluating autonomous vehicle stacks (AVs) in simulation typically involves replaying driving logs from real-world recorded traffic. However… (see more), agents replayed from offline data do not react to the actions of the AV, and their behaviour cannot be easily controlled to simulate counterfactual scenarios. Existing approaches have attempted to address these shortcomings by proposing methods that rely on heuristics or learned generative models of real-world data but these approaches either lack realism or necessitate costly iterative sampling procedures to control the generated behaviours. In this work, we take an alternative approach and propose CtRL-Sim, a method that leverages return-conditioned offline reinforcement learning within a physics-enhanced Nocturne simulator to efficiently generate reactive and controllable traffic agents. Specifically, we process real-world driving data through the Nocturne simulator to generate a diverse offline reinforcement learning dataset, annotated with various reward terms. With this dataset, we train a return-conditioned multi-agent behaviour model that allows for fine-grained manipulation of agent behaviours by modifying the desired returns for the various reward components. This capability enables the generation of a wide range of driving behaviours beyond the scope of the initial dataset, including those representing adversarial behaviours. We demonstrate that CtRL-Sim can efficiently generate diverse and realistic safety-critical scenarios while providing fine-grained control over agent behaviours. Further, we show that fine-tuning our model on simulated safety-critical scenarios generated by our model enhances this controllability.
