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Publications
Improving Generalization in Reinforcement Learning Training Regimes for Social Robot Navigation
In order for autonomous mobile robots to navigate in human spaces, they must abide by our social norms. Reinforcement learning (RL) has emer… (voir plus)ged as an effective method to train robot sequential decision-making policies that are able to respect these norms. However, a large portion of existing work in the field conducts both RL training and testing in simplistic environments. This limits the generalization potential of these models to unseen environments, and undermines the meaningfulness of their reported results. We propose a method to improve the generalization performance of RL social navigation methods using curriculum learning. By employing multiple environment types and by modeling pedestrians using multiple dynamics models, we are able to progressively diversify and escalate difficulty in training. Our results show that the use of curriculum learning in training can be used to achieve better generalization performance than previous training methods. We also show that results presented in many existing state-of-the art RL social navigation works do not evaluate their methods outside of their training environments, and thus do not reflect their policies' failure to adequately generalize to out-of-distribution scenarios. In response, we validate our training approach on larger and more crowded testing environments than those used in training, allowing for more meaningful measurements of model performance.
GFlowNets are probabilistic models that learn a stochastic policy that sequentially generates compositional structures, such as molecular gr… (voir plus)aphs. They are trained with the objective of sampling such objects with probability proportional to the object's reward.
Among GFlowNets, the temperature-conditional GFlowNets represent a family of policies indexed by temperature, and each is associated with the correspondingly tempered reward function. The major benefit of temperature-conditional GFlowNets is the controllability of GFlowNets' exploration and exploitation through adjusting temperature. We propose a \textit{Learning to Scale Logits for temperature-conditional GFlowNets} (LSL-GFN), a novel architectural design that greatly accelerates the training of temperature-conditional GFlowNets. It is based on the idea that previously proposed temperature-conditioning approaches introduced numerical challenges in the training of the deep network because different temperatures may give rise to very different gradient profiles and ideal scales of the policy's logits. We find that the challenge is greatly reduced if a learned function of the temperature is used to scale the policy's logits directly. We empirically show that our strategy dramatically improves the performances of GFlowNets, outperforming other baselines, including reinforcement learning and sampling methods, in terms of discovering diverse modes in multiple biochemical tasks.
We introduce a machine learning approach to determine the transition rates of silicon atoms on a single layer of carbon atoms, when stimulat… (voir plus)ed by the electron beam of a scanning transmission electron microscope (STEM). Our method is data-centric, leveraging data collected on a STEM. The data samples are processed and filtered to produce symbolic representations, which we use to train a neural network to predict transition rates. These rates are then applied to guide a single silicon atom throughout the lattice to pre-determined target destinations. We present empirical analyses that demonstrate the efficacy and generality of our approach.
We introduce a machine learning approach to determine the transition rates of silicon atoms on a single layer of carbon atoms, when stimulat… (voir plus)ed by the electron beam of a scanning transmission electron microscope (STEM). Our method is data-centric, leveraging data collected on a STEM. The data samples are processed and filtered to produce symbolic representations, which we use to train a neural network to predict transition rates. These rates are then applied to guide a single silicon atom throughout the lattice to pre-determined target destinations. We present empirical analyses that demonstrate the efficacy and generality of our approach.
In the field of Machine Learning Interatomic Potentials (MLIPs), understanding the intricate relationship between data biases, specifically … (voir plus)conformational and structural diversity, and model generalization is critical in improving the quality of Quantum Mechanics (QM) data generation efforts. We investigate these dynamics through two distinct experiments: a fixed budget one, where the dataset size remains constant, and a fixed molecular set one, which focuses on fixed structural diversity while varying conformational diversity. Our results reveal nuanced patterns in generalization metrics. Notably, for optimal structural and conformational generalization, a careful balance between structural and conformational diversity is required, but existing QM datasets do not meet that trade-off. Additionally, our results highlight the limitation of the MLIP models at generalizing beyond their training distribution, emphasizing the importance of defining applicability domain during model deployment. These findings provide valuable insights and guidelines for QM data generation efforts.
Self-supervised representation learning often uses data augmentations to induce some invariance to "style" attributes of the data. However, … (voir plus)with downstream tasks generally unknown at training time, it is difficult to deduce a priori which attributes of the data are indeed "style" and can be safely discarded. To address this, we introduce a more principled approach that seeks to disentangle style features rather than discard them. The key idea is to add multiple style embedding spaces where: (i) each is invariant to all-but-one augmentation; and (ii) joint entropy is maximized. We formalize our structured data-augmentation procedure from a causal latent-variable-model perspective, and prove identifiability of both content and (multiple blocks of) style variables. We empirically demonstrate the benefits our approach on synthetic datasets and then present promising but limited results on ImageNet.
The use of machine learning for material property prediction and discovery has traditionally centered on graph neural networks that incorpor… (voir plus)ate the geometric configuration of all atoms. However, in practice not all this information may be readily available, e.g.~when evaluating the potentially unknown binding of adsorbates to catalyst. In this paper, we investigate whether it is possible to predict a system's relaxed energy in the OC20 dataset while ignoring the relative position of the adsorbate with respect to the electro-catalyst. We consider SchNet, DimeNet++ and FAENet as base architectures and measure the impact of four modifications on model performance: removing edges in the input graph, pooling independent representations, not sharing the backbone weights and using an attention mechanism to propagate non-geometric relative information. We find that while removing binding site information impairs accuracy as expected, modified models are able to predict relaxed energies with remarkably decent MAE. Our work suggests future research directions in accelerated materials discovery where information on reactant configurations can be reduced or altogether omitted.
Sampling diverse, thermodynamically feasible molecular conformations plays a crucial role in predicting properties of a molecule. In this pa… (voir plus)per we propose to use GFlowNet for sampling conformations of small molecules from the Boltzmann distribution, as determined by the molecule's energy. The proposed approach can be used in combination with energy estimation methods of different fidelity and discovers a diverse set of low-energy conformations for highly flexible drug-like molecules. We demonstrate that GFlowNet can reproduce molecular potential energy surfaces by sampling proportionally to the Boltzmann distribution.
