Richard Tran

Richard Tran, Janice Lan, Muhammed Shuaibi et al. · baidu, cmu

The development of machine learning models for electrocatalysts requires a broad set of training data to enable their use across a wide variety of materials. One class of materials that currently lacks sufficient training data is oxides, which are critical for the development of OER catalysts. To address this, we developed the OC22 dataset, consisting of 62,331 DFT relaxations (~9,854,504 single point calculations) across a range of oxide materials, coverages, and adsorbates. We define generalized total energy tasks that enable property prediction beyond adsorption energies; we test baseline performance of several graph neural networks; and we provide pre-defined dataset splits to establish clear benchmarks for future efforts. In the most general task, GemNet-OC sees a ~36% improvement in energy predictions when combining the chemically dissimilar OC20 and OC22 datasets via fine-tuning. Similarly, we achieved a ~19% improvement in total energy predictions on OC20 and a ~9% improvement in force predictions in OC22 when using joint training. We demonstrate the practical utility of a top performing model by capturing literature adsorption energies and important OER scaling relationships. We expect OC22 to provide an important benchmark for models seeking to incorporate intricate long-range electrostatic and magnetic interactions in oxide surfaces. Dataset and baseline models are open sourced, and a public leaderboard is available to encourage continued community developments on the total energy tasks and data.

Richard Tran, David Patrick, Michael Geyer et al.

With the rise in popularity of machine and deep learning models, there is an increased focus on their vulnerability to malicious inputs. These adversarial examples drift model predictions away from the original intent of the network and are a growing concern in practical security. In order to combat these attacks, neural networks can leverage traditional image processing approaches or state-of-the-art defensive models to reduce perturbations in the data. Defensive approaches that take a global approach to noise reduction are effective against adversarial attacks, however their lossy approach often distorts important data within the image. In this work, we propose a visual saliency based approach to cleaning data affected by an adversarial attack. Our model leverages the salient regions of an adversarial image in order to provide a targeted countermeasure while comparatively reducing loss within the cleaned images. We measure the accuracy of our model by evaluating the effectiveness of state-of-the-art saliency methods prior to attack, under attack, and after application of cleaning methods. We demonstrate the effectiveness of our proposed approach in comparison with related defenses and against established adversarial attack methods, across two saliency datasets. Our targeted approach shows significant improvements in a range of standard statistical and distance saliency metrics, in comparison with both traditional and state-of-the-art approaches.