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We propose a technique for producing 'visual explanations' for decisions from a large class of Convolutional Neural Network (CNN)-based models, making them more transparent. Our approach -Gradient-weighted Class Activation Mapping (Grad-CAM), uses the gradients of any target concept (say logits for 'dog' or even a caption), flowing into the final convolutional layer to produce a coarse localization map highlighting the important regions in the image for predicting the concept. Unlike previous approaches, Grad-CAM is applicable to a wide variety of CNN model-families: (1) CNNs with fully-connected layers (e.g. VGG), (2) CNNs used for structured outputs (e.g. captioning), (3) CNNs used in tasks with multi-modal inputs (e.g. VQA) or reinforcement learning, without architectural changes or re-training. We combine Grad-CAM with existing fine-grained visualizations to create a high-resolution class-discriminative visualization and apply it to image classification, image captioning, and visual question answering (VQA) models, including ResNet-based architectures. In the context of image classification models, our visualizations (a) lend insights into failure modes of these models (showing that seemingly unreasonable predictions have reasonable explanations), (b) are robust to adversarial images, (c) outperform previous methods on the ILSVRC-15 weakly-supervised localization task, (d) are more faithful to the underlying model, and (e) help achieve model generalization by identifying dataset bias. For image captioning and VQA, our visualizations show even non-attention based models can localize inputs. Finally, we design and conduct human studies to measure if Grad-CAM explanations help users establish appropriate trust in predictions from deep networks and show that Grad-CAM helps untrained users successfully discern a 'stronger' deep network from a 'weaker' one. Our code is available at https://github.com/ramprs/grad-cam/ and a demo is available on CloudCV [2] 1 . Video of the demo can be found at youtu.be/COjUB9Izk6E.

We introduce the task of Visual Dialog, which requires an AI agent to hold a meaningful dialog with humans in natural, conversational language about visual content. Specifically, given an image, a dialog history, and a question about the image, the agent has to ground the question in image, infer context from history, and answer the question accurately. Visual Dialog is disentangled enough from a specific downstream task so as to serve as a general test of machine intelligence, while being grounded in vision enough to allow objective evaluation of individual responses and benchmark progress. We develop a novel two-person chat data-collection protocol to curate a large-scale Visual Dialog dataset (VisDial). VisDial v0.9 has been released and contains 1 dialog with 10 question-answer pairs on ∼120k images from COCO, with a total of ∼1.2M dialog questionanswer pairs.We introduce a family of neural encoder-decoder models for Visual Dialog with 3 encoders -Late Fusion, Hierarchical Recurrent Encoder and Memory Network -and 2 decoders (generative and discriminative), which outperform a number of sophisticated baselines. We propose a retrievalbased evaluation protocol for Visual Dialog where the AI agent is asked to sort a set of candidate answers and evaluated on metrics such as mean-reciprocal-rank of human response. We quantify gap between machine and human performance on the Visual Dialog task via human studies. Putting it all together, we demonstrate the first 'visual chatbot'! Our dataset, code, trained models and visual chatbot are available on https://visualdialog.org.

We present a new AI task -Embodied Question Answering (EmbodiedQA) -where an agent is spawned at a random location in a 3D environment and asked a question ('What color is the car?').In order to answer, the agent must first intelligently navigate to explore the environment, gather information through first-person (egocentric) vision, and then answer the question ('orange'). This challenging task requires a range of AI skills -active perception, language understanding, goal-driven navigation, commonsense reasoning, and grounding of language into actions. In this work, we develop the environments, end-to-end-trained reinforcement learning agents, and evaluation protocols for EmbodiedQA.

Catalyst discovery and optimization is key to solving many societal and energy challenges including solar fuel 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 in 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 predefined 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, and 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.