arXiv subjects

C. Lawrence Zitnick

Publications and source records attributed to C. Lawrence Zitnick.

At least 37 records · Page 2Linked to original sources

arXiv2022

GemNet-OC: Developing Graph Neural Networks for Large and Diverse Molecular Simulation Datasets

Recent years have seen the advent of molecular simulation datasets that are orders of magnitude larger and more diverse. These new datasets differ substantially in four aspects of complexity: 1. Chemical diversity (number of different elements), 2. system size (number of atoms per sample), 3. dataset size (number of data samples), and 4. domain shift (similarity of the training and test set). Despite these large differences, benchmarks on small and narrow datasets remain the predominant method of demonstrating progress in graph neural networks (GNNs) for molecular simulation, likely due to cheaper training compute requirements. This raises the question -- does GNN progress on small and narrow datasets translate to these more complex datasets? This work investigates this question by first developing the GemNet-OC model based on the large Open Catalyst 2020 (OC20) dataset. GemNet-OC outperforms the previous state-of-the-art on OC20 by 16% while reducing training time by a factor of 10. We then compare the impact of 18 model components and hyperparameter choices on performance in multiple datasets. We find that the resulting model would be drastically different depending on the dataset used for making model choices. To isolate the source of this discrepancy we study six subsets of the OC20 dataset that individually test each of the above-mentioned four dataset aspects. We find that results on the OC-2M subset correlate well with the full OC20 dataset while being substantially cheaper to train on. Our findings challenge the common practice of developing GNNs solely on small datasets, but highlight ways of achieving fast development cycles and generalizable results via moderately-sized, representative datasets such as OC-2M and efficient models such as GemNet-OC. Our code and pretrained model weights are open-sourced.

cs.LG↗

arXiv2022

Open Challenges in Developing Generalizable Large Scale Machine Learning Models for Catalyst Discovery

The development of machine learned potentials for catalyst discovery has predominantly been focused on very specific chemistries and material compositions. While effective in interpolating between available materials, these approaches struggle to generalize across chemical space. The recent curation of large-scale catalyst datasets has offered the opportunity to build a universal machine learning potential, spanning chemical and composition space. If accomplished, said potential could accelerate the catalyst discovery process across a variety of applications (CO2 reduction, NH3 production, etc.) without additional specialized training efforts that are currently required. The release of the Open Catalyst 2020 (OC20) has begun just that, pushing the heterogeneous catalysis and machine learning communities towards building more accurate and robust models. In this perspective, we discuss some of the challenges and findings of recent developments on OC20. We examine the performance of current models across different materials and adsorbates to identify notably underperforming subsets. We then discuss some of the modeling efforts surrounding energy-conservation, approaches to finding and evaluating the local minima, and augmentation of off-equilibrium data. To complement the community's ongoing developments, we end with an outlook to some of the important challenges that have yet to be thoroughly explored for large-scale catalyst discovery.

physics.chem-ph↗

arXiv2022

ELF OpenGo: An Analysis and Open Reimplementation of AlphaZero

The AlphaGo, AlphaGo Zero, and AlphaZero series of algorithms are remarkable demonstrations of deep reinforcement learning's capabilities, achieving superhuman performance in the complex game of Go with progressively increasing autonomy. However, many obstacles remain in the understanding of and usability of these promising approaches by the research community. Toward elucidating unresolved mysteries and facilitating future research, we propose ELF OpenGo, an open-source reimplementation of the AlphaZero algorithm. ELF OpenGo is the first open-source Go AI to convincingly demonstrate superhuman performance with a perfect (20:0) record against global top professionals. We apply ELF OpenGo to conduct extensive ablation studies, and to identify and analyze numerous interesting phenomena in both the model training and in the gameplay inference procedures. Our code, models, selfplay datasets, and auxiliary data are publicly available at https://ai.facebook.com/tools/elf-opengo/.

cs.AI↗

arXiv2022

Generative Adversarial Transformers

We introduce the GANformer, a novel and efficient type of transformer, and explore it for the task of visual generative modeling. The network employs a bipartite structure that enables long-range interactions across the image, while maintaining computation of linear efficiency, that can readily scale to high-resolution synthesis. It iteratively propagates information from a set of latent variables to the evolving visual features and vice versa, to support the refinement of each in light of the other and encourage the emergence of compositional representations of objects and scenes. In contrast to the classic transformer architecture, it utilizes multiplicative integration that allows flexible region-based modulation, and can thus be seen as a generalization of the successful StyleGAN network. We demonstrate the model's strength and robustness through a careful evaluation over a range of datasets, from simulated multi-object environments to rich real-world indoor and outdoor scenes, showing it achieves state-of-the-art results in terms of image quality and diversity, while enjoying fast learning and better data-efficiency. Further qualitative and quantitative experiments offer us an insight into the model's inner workings, revealing improved interpretability and stronger disentanglement, and illustrating the benefits and efficacy of our approach. An implementation of the model is available at https://github.com/dorarad/gansformer.

cs.CV↗

arXiv2022

Towards Training Billion Parameter Graph Neural Networks for Atomic Simulations

Recent progress in Graph Neural Networks (GNNs) for modeling atomic simulations has the potential to revolutionize catalyst discovery, which is a key step in making progress towards the energy breakthroughs needed to combat climate change. However, the GNNs that have proven most effective for this task are memory intensive as they model higher-order interactions in the graphs such as those between triplets or quadruplets of atoms, making it challenging to scale these models. In this paper, we introduce Graph Parallelism, a method to distribute input graphs across multiple GPUs, enabling us to train very large GNNs with hundreds of millions or billions of parameters. We empirically evaluate our method by scaling up the number of parameters of the recently proposed DimeNet++ and GemNet models by over an order of magnitude. On the large-scale Open Catalyst 2020 (OC20) dataset, these graph-parallelized models lead to relative improvements of 1) 15% on the force MAE metric for the S2EF task and 2) 21% on the AFbT metric for the IS2RS task, establishing new state-of-the-art results.

cs.LG↗

arXiv2021

Compositional Transformers for Scene Generation

We introduce the GANformer2 model, an iterative object-oriented transformer, explored for the task of generative modeling. The network incorporates strong and explicit structural priors, to reflect the compositional nature of visual scenes, and synthesizes images through a sequential process. It operates in two stages: a fast and lightweight planning phase, where we draft a high-level scene layout, followed by an attention-based execution phase, where the layout is being refined, evolving into a rich and detailed picture. Our model moves away from conventional black-box GAN architectures that feature a flat and monolithic latent space towards a transparent design that encourages efficiency, controllability and interpretability. We demonstrate GANformer2's strengths and qualities through a careful evaluation over a range of datasets, from multi-object CLEVR scenes to the challenging COCO images, showing it successfully achieves state-of-the-art performance in terms of visual quality, diversity and consistency. Further experiments demonstrate the model's disentanglement and provide a deeper insight into its generative process, as it proceeds step-by-step from a rough initial sketch, to a detailed layout that accounts for objects' depths and dependencies, and up to the final high-resolution depiction of vibrant and intricate real-world scenes. See https://github.com/dorarad/gansformer for model implementation.

cs.CV↗

arXiv2021

The Open Catalyst 2020 (OC20) Dataset and Community Challenges

Catalyst discovery and optimization is key to solving many societal and energy challenges including solar fuels synthesis, long-term energy storage, and renewable fertilizer production. Despite considerable effort by the catalysis community to apply machine learning models to the computational catalyst discovery process, it remains an open challenge to build models that can generalize across both elemental compositions of surfaces and adsorbate identity/configurations, perhaps because datasets have been smaller in catalysis than related fields. To address this we developed the OC20 dataset, consisting of 1,281,040 Density Functional Theory (DFT) relaxations (~264,890,000 single point evaluations) across a wide swath of materials, surfaces, and adsorbates (nitrogen, carbon, and oxygen chemistries). We supplemented this dataset with randomly perturbed structures, short timescale molecular dynamics, and electronic structure analyses. The dataset comprises three central tasks indicative of day-to-day catalyst modeling and comes with pre-defined train/validation/test splits to facilitate direct comparisons with future model development efforts. We applied three state-of-the-art graph neural network models (CGCNN, SchNet, Dimenet++) to each of these tasks as baseline demonstrations for the community to build on. In almost every task, no upper limit on model size was identified, suggesting that even larger models are likely to improve on initial results. The dataset and baseline models are both provided as open resources, as well as a public leader board to encourage community contributions to solve these important tasks.

cond-mat.mtrl-sci↗

arXiv2021

Rotation Invariant Graph Neural Networks using Spin Convolutions

Progress towards the energy breakthroughs needed to combat climate change can be significantly accelerated through the efficient simulation of atomic systems. Simulation techniques based on first principles, such as Density Functional Theory (DFT), are limited in their practical use due to their high computational expense. Machine learning approaches have the potential to approximate DFT in a computationally efficient manner, which could dramatically increase the impact of computational simulations on real-world problems. Approximating DFT poses several challenges. These include accurately modeling the subtle changes in the relative positions and angles between atoms, and enforcing constraints such as rotation invariance or energy conservation. We introduce a novel approach to modeling angular information between sets of neighboring atoms in a graph neural network. Rotation invariance is achieved for the network's edge messages through the use of a per-edge local coordinate frame and a novel spin convolution over the remaining degree of freedom. Two model variants are proposed for the applications of structure relaxation and molecular dynamics. State-of-the-art results are demonstrated on the large-scale Open Catalyst 2020 dataset. Comparisons are also performed on the MD17 and QM9 datasets.

cs.LG↗

arXiv2021

Creative Sketch Generation

Sketching or doodling is a popular creative activity that people engage in. However, most existing work in automatic sketch understanding or generation has focused on sketches that are quite mundane. In this work, we introduce two datasets of creative sketches -- Creative Birds and Creative Creatures -- containing 10k sketches each along with part annotations. We propose DoodlerGAN -- a part-based Generative Adversarial Network (GAN) -- to generate unseen compositions of novel part appearances. Quantitative evaluations as well as human studies demonstrate that sketches generated by our approach are more creative and of higher quality than existing approaches. In fact, in Creative Birds, subjects prefer sketches generated by DoodlerGAN over those drawn by humans! Our code can be found at https://github.com/facebookresearch/DoodlerGAN and a demo can be found at http://doodlergan.cloudcv.org.

cs.CV↗

arXiv2021

ForceNet: A Graph Neural Network for Large-Scale Quantum Calculations

With massive amounts of atomic simulation data available, there is a huge opportunity to develop fast and accurate machine learning models to approximate expensive physics-based calculations. The key quantity to estimate is atomic forces, where the state-of-the-art Graph Neural Networks (GNNs) explicitly enforce basic physical constraints such as rotation-covariance. However, to strictly satisfy the physical constraints, existing models have to make tradeoffs between computational efficiency and model expressiveness. Here we explore an alternative approach. By not imposing explicit physical constraints, we can flexibly design expressive models while maintaining their computational efficiency. Physical constraints are implicitly imposed by training the models using physics-based data augmentation. To evaluate the approach, we carefully design a scalable and expressive GNN model, ForceNet, and apply it to OC20 (Chanussot et al., 2020), an unprecedentedly-large dataset of quantum physics calculations. Our proposed ForceNet is able to predict atomic forces more accurately than state-of-the-art physics-based GNNs while being faster both in training and inference. Overall, our promising and counter-intuitive results open up an exciting avenue for future research.

cs.LG↗

arXiv2020

An Introduction to Electrocatalyst Design using Machine Learning for Renewable Energy Storage

Scalable and cost-effective solutions to renewable energy storage are essential to addressing the world's rising energy needs while reducing climate change. As we increase our reliance on renewable energy sources such as wind and solar, which produce intermittent power, storage is needed to transfer power from times of peak generation to peak demand. This may require the storage of power for hours, days, or months. One solution that offers the potential of scaling to nation-sized grids is the conversion of renewable energy to other fuels, such as hydrogen or methane. To be widely adopted, this process requires cost-effective solutions to running electrochemical reactions. An open challenge is finding low-cost electrocatalysts to drive these reactions at high rates. Through the use of quantum mechanical simulations (density functional theory), new catalyst structures can be tested and evaluated. Unfortunately, the high computational cost of these simulations limits the number of structures that may be tested. The use of machine learning may provide a method to efficiently approximate these calculations, leading to new approaches in finding effective electrocatalysts. In this paper, we provide an introduction to the challenges in finding suitable electrocatalysts, how machine learning may be applied to the problem, and the use of the Open Catalyst Project OC20 dataset for model training.

cond-mat.mtrl-sci↗

arXiv2020

Exploring Crowd Co-creation Scenarios for Sketches

As a first step towards studying the ability of human crowds and machines to effectively co-create, we explore several human-only collaborative co-creation scenarios. The goal in each scenario is to create a digital sketch using a simple web interface. We find that settings in which multiple humans iteratively add strokes and vote on the best additions result in the sketches with highest perceived creativity (value + novelty). Lack of collaboration leads to a higher variance in quality and lower novelty or surprise. Collaboration without voting leads to high novelty but low quality.

cs.AI↗

arXiv2020

End-to-End Variational Networks for Accelerated MRI Reconstruction

The slow acquisition speed of magnetic resonance imaging (MRI) has led to the development of two complementary methods: acquiring multiple views of the anatomy simultaneously (parallel imaging) and acquiring fewer samples than necessary for traditional signal processing methods (compressed sensing). While the combination of these methods has the potential to allow much faster scan times, reconstruction from such undersampled multi-coil data has remained an open problem. In this paper, we present a new approach to this problem that extends previously proposed variational methods by learning fully end-to-end. Our method obtains new state-of-the-art results on the fastMRI dataset for both brain and knee MRIs.

eess.IV↗

arXiv2020

GrappaNet: Combining Parallel Imaging with Deep Learning for Multi-Coil MRI Reconstruction

Magnetic Resonance Image (MRI) acquisition is an inherently slow process which has spurred the development of two different acceleration methods: acquiring multiple correlated samples simultaneously (parallel imaging) and acquiring fewer samples than necessary for traditional signal processing methods (compressed sensing). Both methods provide complementary approaches to accelerating the speed of MRI acquisition. In this paper, we present a novel method to integrate traditional parallel imaging methods into deep neural networks that is able to generate high quality reconstructions even for high acceleration factors. The proposed method, called GrappaNet, performs progressive reconstruction by first mapping the reconstruction problem to a simpler one that can be solved by a traditional parallel imaging methods using a neural network, followed by an application of a parallel imaging method, and finally fine-tuning the output with another neural network. The entire network can be trained end-to-end. We present experimental results on the recently released fastMRI dataset and show that GrappaNet can generate higher quality reconstructions than competing methods for both $4\times$ and $8\times$ acceleration.

eess.IV↗

arXiv2020

Advancing machine learning for MR image reconstruction with an open competition: Overview of the 2019 fastMRI challenge

Purpose: To advance research in the field of machine learning for MR image reconstruction with an open challenge. Methods: We provided participants with a dataset of raw k-space data from 1,594 consecutive clinical exams of the knee. The goal of the challenge was to reconstruct images from these data. In order to strike a balance between realistic data and a shallow learning curve for those not already familiar with MR image reconstruction, we ran multiple tracks for multi-coil and single-coil data. We performed a two-stage evaluation based on quantitative image metrics followed by evaluation by a panel of radiologists. The challenge ran from June to December of 2019. Results: We received a total of 33 challenge submissions. All participants chose to submit results from supervised machine learning approaches. Conclusion: The challenge led to new developments in machine learning for image reconstruction, provided insight into the current state of the art in the field, and highlighted remaining hurdles for clinical adoption.

eess.IV↗

arXiv2019

fastMRI: An Open Dataset and Benchmarks for Accelerated MRI

Accelerating Magnetic Resonance Imaging (MRI) by taking fewer measurements has the potential to reduce medical costs, minimize stress to patients and make MRI possible in applications where it is currently prohibitively slow or expensive. We introduce the fastMRI dataset, a large-scale collection of both raw MR measurements and clinical MR images, that can be used for training and evaluation of machine-learning approaches to MR image reconstruction. By introducing standardized evaluation criteria and a freely-accessible dataset, our goal is to help the community make rapid advances in the state of the art for MR image reconstruction. We also provide a self-contained introduction to MRI for machine learning researchers with no medical imaging background.

cs.CV↗

arXiv2019

Why Build an Assistant in Minecraft?

In this document we describe a rationale for a research program aimed at building an open "assistant" in the game Minecraft, in order to make progress on the problems of natural language understanding and learning from dialogue.

cs.AI↗

arXiv2019

CraftAssist: A Framework for Dialogue-enabled Interactive Agents

This paper describes an implementation of a bot assistant in Minecraft, and the tools and platform allowing players to interact with the bot and to record those interactions. The purpose of building such an assistant is to facilitate the study of agents that can complete tasks specified by dialogue, and eventually, to learn from dialogue interactions.

cs.AI↗