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. visual question answering) 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, Guided Grad-CAM, 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) outperform previous methods on the ILSVRC-15 weakly-supervised localization task, (c) are more faithful to the underlying model, and (d) 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 even when both make identical predictions. Our code is available at https: //github.com/ramprs/grad-cam/ along with a demo on CloudCV [2] and video at youtu.be/COjUB9Izk6E.

Grad-CAM: Visual Explanations from Deep Networks via Gradient-Based Localization

We propose Convolutional Block Attention Module (CBAM), a simple yet effective attention module for feed-forward convolutional neural networks. Given an intermediate feature map, our module sequentially infers attention maps along two separate dimensions, channel and spatial, then the attention maps are multiplied to the input feature map for adaptive feature refinement. Because CBAM is a lightweight and general module, it can be integrated into any CNN architectures seamlessly with negligible overheads and is end-to-end trainable along with base CNNs. We validate our CBAM through extensive experiments on ImageNet-1K, MS COCO detection, and VOC 2007 detection datasets. Our experiments show consistent improvements in classification and detection performances with various models, demonstrating the wide applicability of CBAM. The code and models will be publicly available.

/pdf/cbam-convolutional-block-attention-module-2pr8tg6jkq.pdf

CBAM: Convolutional Block Attention Module

Recent advances in convolutional neural networks

The PASCAL Visual Object Classes Challenge

Explainable Artificial Intelligence (XAI): Concepts, Taxonomies, Opportunities and Challenges toward Responsible AI

Machine Learning (ML) has a potential to dramatically accelerate large-scale physics-based simulations. However, practical models for real large-scale and complex problems remain out of reach. Here we present ForceNet, a model for accurate and fast quantum chemistry simulations to accelerate catalyst discovery for renewable energy applications. ForceNet is a graph neural network that uses surrounding 3D molecular structure to estimate per-atom forces---a central capability for performing atomic simulations. The key challenge is to accurately capture highly complex and non-linear quantum interactions of atoms in 3D space, on which forces are dependent. To this end, ForceNet adopts (1) expressive message passing architecture, (2) appropriate choice of basis and non-linear activation functions, and (3) model scaling in terms of network depth and width. We show ForceNet reduces the estimation error of atomic forces by 30% compared to existing ML models, and generalizes well to out-of-distribution structures. Finally, we apply ForceNet to the large-scale catalyst dataset, OC20. We use ForceNet to perform quantum chemistry simulations, where ForceNet is able to achieve 4x higher success rate than existing ML models. Overall, we demonstrate the potential for ML-based simulations to achieve practical usefulness while being orders of magnitude faster than physics-based simulations.

/pdf/forcenet-a-graph-neural-network-for-large-scale-quantum-3axigqmokt.pdf

ForceNet: A Graph Neural Network for Large-Scale Quantum Chemistry Simulation

A long-term goal of AI research is to build intelligent agents that can see the rich visual environment around us, communicate this understanding in natural language to humans and other agents, and act in a physical or embodied environment. To this end, recent advances at the intersection of language and vision have made incredible progress – from being able to generate natural language descriptions of images/videos, to answering questions about them, to even holding free-form conversations about visual content! However, while these agents can passively describe images or answer (a sequence of) questions about them, they cannot act in the world (what if I cannot answer a question from my current view, or I am asked to move or manipulate something?). Thus, the challenge now is to extend this progress in language and vision to embodied agents that take actions and actively interact with their visual environments. To reduce the entry barrier for new researchers, this tutorial will provide an overview of the growing number of multimodal tasks and datasets that combine textual and visual understanding. We will comprehensively review existing state-of-the-art approaches to selected tasks such as image captioning, visual question answering (VQA) and visual dialog, presenting the key architectural building blocks (such as co-attention) and novel algorithms (such as cooperative/adversarial games) used to train models for these tasks. We will then discuss some of the current and upcoming challenges of combining language, vision and actions, and introduce some recently-released interactive 3D simulation environments designed for this purpose.

/pdf/connecting-language-and-vision-to-actions-i3t9hghtno.pdf

Connecting Language and Vision to Actions

We present a general computational approach that enables a machine to generate a dance for any input music. We encode intuitive, flexible heuristics for what a 'good' dance is: the structure of the dance should align with the structure of the music. This flexibility allows the agent to discover creative dances. Human studies show that participants find our dances to be more creative and inspiring compared to meaningful baselines. We also evaluate how perception of creativity changes based on different presentations of the dance. Our code is available at this https URL.

/pdf/feel-the-music-automatically-generating-a-dance-for-an-input-22h5py27te.pdf

Feel The Music: Automatically Generating A Dance For An Input Song.

We propose a novel framework to identify sub-goals useful for exploration in sequential decision making tasks under partial observability. We utilize the variational intrinsic control framework (Gregor this http URL., 2016) which maximizes empowerment -- the ability to reliably reach a diverse set of states and show how to identify sub-goals as states with high necessary option information through an information theoretic regularizer. Despite being discovered without explicit goal supervision, our sub-goals provide better exploration and sample complexity on challenging grid-world navigation tasks compared to supervised counterparts in prior work.

/pdf/ir-vic-unsupervised-discovery-of-sub-goals-for-transfer-in-25vjf2f8tn.pdf

IR-VIC: Unsupervised Discovery of Sub-goals for Transfer in RL

Equivariant Transformers such as Equiformer have demonstrated the efficacy of applying Transformers to the domain of 3D atomistic systems. However, they are still limited to small degrees of equivariant representations due to their computational complexity. In this paper, we investigate whether these architectures can scale well to higher degrees. Starting from Equiformer, we first replace $SO(3)$ convolutions with eSCN convolutions to efficiently incorporate higher-degree tensors. Then, to better leverage the power of higher degrees, we propose three architectural improvements -- attention re-normalization, separable $S^2$ activation and separable layer normalization. Putting this all together, we propose EquiformerV2, which outperforms previous state-of-the-art methods on the large-scale OC20 dataset by up to $12\%$ on forces, $4\%$ on energies, offers better speed-accuracy trade-offs, and $2\times$ reduction in DFT calculations needed for computing adsorption energies.

Abhishek Das

Papers

ForceNet: A Graph Neural Network for Large-Scale Quantum Chemistry Simulation

Connecting Language and Vision to Actions

Feel The Music: Automatically Generating A Dance For An Input Song.

IR-VIC: Unsupervised Discovery of Sub-goals for Transfer in RL

EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations