Abhishek Das

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.

Anuroop Sriram, Sihoon Choi, Xiaohan Yu et al. · baidu, cmu

New methods for carbon dioxide removal are urgently needed to combat global climate change. Direct air capture (DAC) is an emerging technology to capture carbon dioxide directly from ambient air. Metal-organic frameworks (MOFs) have been widely studied as potentially customizable adsorbents for DAC. However, discovering promising MOF sorbents for DAC is challenging because of the vast chemical space to explore and the need to understand materials as functions of humidity and temperature. We explore a computational approach benefiting from recent innovations in machine learning (ML) and present a dataset named Open DAC 2023 (ODAC23) consisting of more than 38M density functional theory (DFT) calculations on more than 8,400 MOF materials containing adsorbed $CO_2$ and/or $H_2O$. ODAC23 is by far the largest dataset of MOF adsorption calculations at the DFT level of accuracy currently available. In addition to probing properties of adsorbed molecules, the dataset is a rich source of information on structural relaxation of MOFs, which will be useful in many contexts beyond specific applications for DAC. A large number of MOFs with promising properties for DAC are identified directly in ODAC23. We also trained state-of-the-art ML models on this dataset to approximate calculations at the DFT level. This open-source dataset and our initial ML models will provide an important baseline for future efforts to identify MOFs for a wide range of applications, including DAC.

Johannes Gasteiger, Muhammed Shuaibi, Anuroop Sriram et al. · baidu, cmu

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.

Ram Ramrakhya, Eric Undersander, Dhruv Batra et al. · meta-ai

We present a large-scale study of imitating human demonstrations on tasks that require a virtual robot to search for objects in new environments -- (1) ObjectGoal Navigation (e.g. 'find & go to a chair') and (2) Pick&Place (e.g. 'find mug, pick mug, find counter, place mug on counter'). First, we develop a virtual teleoperation data-collection infrastructure -- connecting Habitat simulator running in a web browser to Amazon Mechanical Turk, allowing remote users to teleoperate virtual robots, safely and at scale. We collect 80k demonstrations for ObjectNav and 12k demonstrations for Pick&Place, which is an order of magnitude larger than existing human demonstration datasets in simulation or on real robots. Second, we attempt to answer the question -- how does large-scale imitation learning (IL) (which hasn't been hitherto possible) compare to reinforcement learning (RL) (which is the status quo)? On ObjectNav, we find that IL (with no bells or whistles) using 70k human demonstrations outperforms RL using 240k agent-gathered trajectories. The IL-trained agent demonstrates efficient object-search behavior -- it peeks into rooms, checks corners for small objects, turns in place to get a panoramic view -- none of these are exhibited as prominently by the RL agent, and to induce these behaviors via RL would require tedious reward engineering. Finally, accuracy vs. training data size plots show promising scaling behavior, suggesting that simply collecting more demonstrations is likely to advance the state of art further. On Pick&Place, the comparison is starker -- IL agents achieve ${\sim}$18% success on episodes with new object-receptacle locations when trained with 9.5k human demonstrations, while RL agents fail to get beyond 0%. Overall, our work provides compelling evidence for investing in large-scale imitation learning. Project page: https://ram81.github.io/projects/habitat-web.

Ram Ramrakhya, Dhruv Batra, Erik Wijmans et al. · mit

We study ObjectGoal Navigation -- where a virtual robot situated in a new environment is asked to navigate to an object. Prior work has shown that imitation learning (IL) using behavior cloning (BC) on a dataset of human demonstrations achieves promising results. However, this has limitations -- 1) BC policies generalize poorly to new states, since the training mimics actions not their consequences, and 2) collecting demonstrations is expensive. On the other hand, reinforcement learning (RL) is trivially scalable, but requires careful reward engineering to achieve desirable behavior. We present PIRLNav, a two-stage learning scheme for BC pretraining on human demonstrations followed by RL-finetuning. This leads to a policy that achieves a success rate of $65.0\%$ on ObjectNav ($+5.0\%$ absolute over previous state-of-the-art). Using this BC$\rightarrow$RL training recipe, we present a rigorous empirical analysis of design choices. First, we investigate whether human demonstrations can be replaced with `free' (automatically generated) sources of demonstrations, e.g. shortest paths (SP) or task-agnostic frontier exploration (FE) trajectories. We find that BC$\rightarrow$RL on human demonstrations outperforms BC$\rightarrow$RL on SP and FE trajectories, even when controlled for same BC-pretraining success on train, and even on a subset of val episodes where BC-pretraining success favors the SP or FE policies. Next, we study how RL-finetuning performance scales with the size of the BC pretraining dataset. We find that as we increase the size of BC-pretraining dataset and get to high BC accuracies, improvements from RL-finetuning are smaller, and that $90\%$ of the performance of our best BC$\rightarrow$RL policy can be achieved with less than half the number of BC demonstrations. Finally, we analyze failure modes of our ObjectNav policies, and present guidelines for further improving them.

Janice Lan, Aini Palizhati, Muhammed Shuaibi et al. · meta-ai

Computational catalysis is playing an increasingly significant role in the design of catalysts across a wide range of applications. A common task for many computational methods is the need to accurately compute the adsorption energy for an adsorbate and a catalyst surface of interest. Traditionally, the identification of low energy adsorbate-surface configurations relies on heuristic methods and researcher intuition. As the desire to perform high-throughput screening increases, it becomes challenging to use heuristics and intuition alone. In this paper, we demonstrate machine learning potentials can be leveraged to identify low energy adsorbate-surface configurations more accurately and efficiently. Our algorithm provides a spectrum of trade-offs between accuracy and efficiency, with one balanced option finding the lowest energy configuration 87.36% of the time, while achieving a 2000x speedup in computation. To standardize benchmarking, we introduce the Open Catalyst Dense dataset containing nearly 1,000 diverse surfaces and 100,000 unique configurations.

C. Lawrence Zitnick, Abhishek Das, Adeesh Kolluru et al. · baidu, cmu

Modeling the energy and forces of atomic systems is a fundamental problem in computational chemistry with the potential to help address many of the world's most pressing problems, including those related to energy scarcity and climate change. These calculations are traditionally performed using Density Functional Theory, which is computationally very expensive. Machine learning has the potential to dramatically improve the efficiency of these calculations from days or hours to seconds. We propose the Spherical Channel Network (SCN) to model atomic energies and forces. The SCN is a graph neural network where nodes represent atoms and edges their neighboring atoms. The atom embeddings are a set of spherical functions, called spherical channels, represented using spherical harmonics. We demonstrate, that by rotating the embeddings based on the 3D edge orientation, more information may be utilized while maintaining the rotational equivariance of the messages. While equivariance is a desirable property, we find that by relaxing this constraint in both message passing and aggregation, improved accuracy may be achieved. We demonstrate state-of-the-art results on the large-scale Open Catalyst dataset in both energy and force prediction for numerous tasks and metrics.

Anuroop Sriram, Abhishek Das, Brandon M. Wood et al. · baidu, cmu

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.

Yi-Lun Liao, Brandon Wood, Abhishek Das et al. · meta-ai

Equivariant Transformers such as Equiformer have demonstrated the efficacy of applying Transformers to the domain of 3D atomistic systems. However, they are 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 large-scale OC20 dataset by up to $9\%$ on forces, $4\%$ on energies, offers better speed-accuracy trade-offs, and $2\times$ reduction in DFT calculations needed for computing adsorption energies. Additionally, EquiformerV2 trained on only OC22 dataset outperforms GemNet-OC trained on both OC20 and OC22 datasets, achieving much better data efficiency. Finally, we compare EquiformerV2 with Equiformer on QM9 and OC20 S2EF-2M datasets to better understand the performance gain brought by higher degrees.

Nima Shoghi, Pooya Shoghi, Anuroop Sriram et al. · baidu, cmu

Using "soft" targets to improve model performance has been shown to be effective in classification settings, but the usage of soft targets for regression is a much less studied topic in machine learning. The existing literature on the usage of soft targets for regression fails to properly assess the method's limitations, and empirical evaluation is quite limited. In this work, we assess the strengths and drawbacks of existing methods when applied to molecular property regression tasks. Our assessment outlines key biases present in existing methods and proposes methods to address them, evaluated through careful ablation studies. We leverage these insights to propose Distributional Mixture of Experts (DMoE): A model-independent, and data-independent method for regression which trains a model to predict probability distributions of its targets. Our proposed loss function combines the cross entropy between predicted and target distributions and the L1 distance between their expected values to produce a loss function that is robust to the outlined biases. We evaluate the performance of DMoE on different molecular property prediction datasets -- Open Catalyst (OC20), MD17, and QM9 -- across different backbone model architectures -- SchNet, GemNet, and Graphormer. Our results demonstrate that the proposed method is a promising alternative to classical regression for molecular property prediction tasks, showing improvements over baselines on all datasets and architectures.

Naoki Yokoyama, Ram Ramrakhya, Abhishek Das et al.

We present the Habitat-Matterport 3D Open Vocabulary Object Goal Navigation dataset (HM3D-OVON), a large-scale benchmark that broadens the scope and semantic range of prior Object Goal Navigation (ObjectNav) benchmarks. Leveraging the HM3DSem dataset, HM3D-OVON incorporates over 15k annotated instances of household objects across 379 distinct categories, derived from photo-realistic 3D scans of real-world environments. In contrast to earlier ObjectNav datasets, which limit goal objects to a predefined set of 6-20 categories, HM3D-OVON facilitates the training and evaluation of models with an open-set of goals defined through free-form language at test-time. Through this open-vocabulary formulation, HM3D-OVON encourages progress towards learning visuo-semantic navigation behaviors that are capable of searching for any object specified by text in an open-vocabulary manner. Additionally, we systematically evaluate and compare several different types of approaches on HM3D-OVON. We find that HM3D-OVON can be used to train an open-vocabulary ObjectNav agent that achieves both higher performance and is more robust to localization and actuation noise than the state-of-the-art ObjectNav approach. We hope that our benchmark and baseline results will drive interest in developing embodied agents that can navigate real-world spaces to find household objects specified through free-form language, taking a step towards more flexible and human-like semantic visual navigation. Code and videos available at: naoki.io/ovon.

Joel Ye, Dhruv Batra, Erik Wijmans et al.

PointGoal Navigation is an embodied task that requires agents to navigate to a specified point in an unseen environment. Wijmans et al. showed that this task is solvable but their method is computationally prohibitive, requiring 2.5 billion frames and 180 GPU-days. In this work, we develop a method to significantly increase sample and time efficiency in learning PointNav using self-supervised auxiliary tasks (e.g. predicting the action taken between two egocentric observations, predicting the distance between two observations from a trajectory,etc.).We find that naively combining multiple auxiliary tasks improves sample efficiency,but only provides marginal gains beyond a point. To overcome this, we use attention to combine representations learnt from individual auxiliary tasks. Our best agent is 5.5x faster to reach the performance of the previous state-of-the-art, DD-PPO, at 40M frames, and improves on DD-PPO's performance at 40M frames by 0.16 SPL. Our code is publicly available at https://github.com/joel99/habitat-pointnav-aux.

Purva Tendulkar, Abhishek Das, Aniruddha Kembhavi et al.

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 https://github.com/purvaten/feel-the-music.

Ramprasaath R. Selvaraju, Michael Cogswell, Abhishek Das et al.

We propose a technique for producing "visual explanations" for decisions from a large class of CNN-based models, making them more transparent. Our approach - Gradient-weighted Class Activation Mapping (Grad-CAM), uses the gradients of any target concept, flowing into the final convolutional layer to produce a coarse localization map highlighting important regions in the image for predicting the concept. Grad-CAM is applicable to a wide variety of CNN model-families: (1) CNNs with fully-connected layers, (2) CNNs used for structured outputs, (3) CNNs used in tasks with multimodal inputs or reinforcement learning, without any architectural changes or re-training. We combine Grad-CAM with fine-grained visualizations to create a high-resolution class-discriminative visualization and apply it to off-the-shelf image classification, captioning, and visual question answering (VQA) models, including ResNet-based architectures. In the context of image classification models, our visualizations (a) lend insights into their failure modes, (b) are robust to adversarial images, (c) outperform previous methods on localization, (d) are more faithful to the underlying model and (e) help achieve generalization by identifying dataset bias. For captioning and VQA, we show that even non-attention based models can localize inputs. We devise a way to identify important neurons through Grad-CAM and combine it with neuron names to provide textual explanations for model decisions. Finally, we design and conduct human studies to measure if Grad-CAM helps users establish appropriate trust in predictions from models and show that Grad-CAM helps untrained users successfully discern a 'stronger' nodel 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 at http://gradcam.cloudcv.org, and a video at youtu.be/COjUB9Izk6E.

Brandon M. Wood, Misko Dzamba, Xiang Fu et al. · baidu, cmu

The ability to quickly and accurately compute properties from atomic simulations is critical for advancing a large number of applications in chemistry and materials science including drug discovery, energy storage, and semiconductor manufacturing. To address this need, Meta FAIR presents a family of Universal Models for Atoms (UMA), designed to push the frontier of speed, accuracy, and generalization. UMA models are trained on half a billion unique 3D atomic structures (the largest training runs to date) by compiling data across multiple chemical domains, e.g. molecules, materials, and catalysts. We develop empirical scaling laws to help understand how to increase model capacity alongside dataset size to achieve the best accuracy. The UMA small and medium models utilize a novel architectural design we refer to as mixture of linear experts that enables increasing model capacity without sacrificing speed. For example, UMA-medium has 1.4B parameters but only ~50M active parameters per atomic structure. We evaluate UMA models on a diverse set of applications across multiple domains and find that, remarkably, a single model without any fine-tuning can perform similarly or better than specialized models. We are releasing the UMA code, weights, and associated data to accelerate computational workflows and enable the community to continue to build increasingly capable AI models.

Imama Ajmi, Abhishek Das

Lung cancer, the second leading cause of cancer-related deaths, is primarily linked to long-term tobacco smoking (85% of cases). Surprisingly, 10-15% of cases occur in non-smokers. In 2020, approximately 2 million people were affected globally, resulting in 1.5 million deaths. The survival rate, at around 20%, lags behind other cancers, partly due to late-stage symptom manifestation. Necessitates early and accurate detection for effective treatment. Performance metrics such as accuracy, precision, recall (sensitivity), and F1-score are computed to provide a comprehensive evaluation of each model's capabilities. By comparing these metrics, this study offers insights into the strengths and limitations of each approach, contributing to the advancement of lung cancer detection techniques. In this paper, we are going to discuss the methodologies of lung cancer detection using different deep learning algorithms - InceptionV3, MobileNetV2, VGG16, ResNet152 - are explored for their efficacy in classifying lung cancer cases. Our Proposed Model algorithm based is a 16 layers architecture based on CNN model. Our Proposed model exhibits several key highlights that contribute to its novelty. By integrating multiple layer types such as convolutional, pooling, flatten, dropout, fully connected and dense layers, the model leverages the strengths of each layer to enhance its predictive capabilities. Novelty of our proposed model is that its accuracy is increasing consistently with the increasing no of epochs. We have tested the model performance up to epoch no 30. Our proposed model also overcome the overfitting problem.

Yi-Lun Liao, Tess Smidt, Muhammed Shuaibi et al.

Understanding the interactions of atoms such as forces in 3D atomistic systems is fundamental to many applications like molecular dynamics and catalyst design. However, simulating these interactions requires compute-intensive ab initio calculations and thus results in limited data for training neural networks. In this paper, we propose to use denoising non-equilibrium structures (DeNS) as an auxiliary task to better leverage training data and improve performance. For training with DeNS, we first corrupt a 3D structure by adding noise to its 3D coordinates and then predict the noise. Different from previous works on denoising, which are limited to equilibrium structures, the proposed method generalizes denoising to a much larger set of non-equilibrium structures. The main difference is that a non-equilibrium structure does not correspond to local energy minima and has non-zero forces, and therefore it can have many possible atomic positions compared to an equilibrium structure. This makes denoising non-equilibrium structures an ill-posed problem since the target of denoising is not uniquely defined. Our key insight is to additionally encode the forces of the original non-equilibrium structure to specify which non-equilibrium structure we are denoising. Concretely, given a corrupted non-equilibrium structure and the forces of the original one, we predict the non-equilibrium structure satisfying the input forces instead of any arbitrary structures. Since DeNS requires encoding forces, DeNS favors equivariant networks, which can easily incorporate forces and other higher-order tensors in node embeddings. We study the effectiveness of training equivariant networks with DeNS on OC20, OC22 and MD17 datasets and demonstrate that DeNS can achieve new state-of-the-art results on OC20 and OC22 and significantly improve training efficiency on MD17.

Shasta Ihorn, Yue-Ting Siu, Aditya Bodi et al.

Video accessibility is crucial for blind and low vision users for equitable engagements in education, employment, and entertainment. Despite the availability of professional and amateur services and tools, most human-generated descriptions are expensive and time consuming. Moreover, the rate of human-generated descriptions cannot match the speed of video production. To overcome the increasing gaps in video accessibility, we developed a hybrid system of two tools to 1) automatically generate descriptions for videos and 2) provide answers or additional descriptions in response to user queries on a video. Results from a mixed-methods study with 26 blind and low vision individuals show that our system significantly improved user comprehension and enjoyment of selected videos when both tools were used in tandem. In addition, participants reported no significant difference in their ability to understand videos when presented with autogenerated descriptions versus human-revised autogenerated descriptions. Our results demonstrate user enthusiasm about the developed system and its promise for providing customized access to videos. We discuss the limitations of the current work and provide recommendations for the future development of automated video description tools.

Muhammed Shuaibi, Adeesh Kolluru, Abhishek Das et al.

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.

Joel Ye, Dhruv Batra, Abhishek Das et al.

ObjectGoal Navigation (ObjectNav) is an embodied task wherein agents are to navigate to an object instance in an unseen environment. Prior works have shown that end-to-end ObjectNav agents that use vanilla visual and recurrent modules, e.g. a CNN+RNN, perform poorly due to overfitting and sample inefficiency. This has motivated current state-of-the-art methods to mix analytic and learned components and operate on explicit spatial maps of the environment. We instead re-enable a generic learned agent by adding auxiliary learning tasks and an exploration reward. Our agents achieve 24.5% success and 8.1% SPL, a 37% and 8% relative improvement over prior state-of-the-art, respectively, on the Habitat ObjectNav Challenge. From our analysis, we propose that agents will act to simplify their visual inputs so as to smooth their RNN dynamics, and that auxiliary tasks reduce overfitting by minimizing effective RNN dimensionality; i.e. a performant ObjectNav agent that must maintain coherent plans over long horizons does so by learning smooth, low-dimensional recurrent dynamics. Site: https://joel99.github.io/objectnav/

Weihua Hu, Muhammed Shuaibi, Abhishek Das et al.

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.

Abhishek Das, Vivek Dhuri, Aditya Desai et al.

There has been a tremendous rise in technological advances in the field of automobiles and autonomous vehicles. With the increase in the number of driven vehicles, the safety concerns with the same have also risen. The cases of accidents and life-threatening injuries have skyrocketed. It has become a necessity to provide adequate safety measures in automobiles. This project aims to develop a prototype for a smart vehicle system that provides real-time location of the vehicle on detection of a crash and alert the police station and relatives of the user, it has a panic button feature for a passenger's safety. We also demonstrate a mechanism for cabin monitoring and an interactive interface between a user and a car, where the user can inquire about the temperature, humidity, and other variables inside the car remotely by sending a text message to the GSM module which is present in the car. The GSM module connects to the Arduino, which fetches the readings from sensors attached to it and sends it back to the user through a text message. We show the integration of MQ3 Alcohol sensor with Arduino for drunk driving prevention.

Abhishek Das, Japsimar Singh Wahi, Mansi Anand et al.

Steganography is the science of hiding a secret message within an ordinary public message. Over the years, steganography has been used to encode a lower resolution image into a higher resolution image by simple methods like LSB manipulation. We aim to utilize deep neural networks for the encoding and decoding of multiple secret images inside a single cover image of the same resolution.

Abhishek Das, Japsimar Singh Wahi, Siyao Li

In the past few years, there has been a surge of interest in multi-modal problems, from image captioning to visual question answering and beyond. In this paper, we focus on hate speech detection in multi-modal memes wherein memes pose an interesting multi-modal fusion problem. We aim to solve the Facebook Meme Challenge \cite{kiela2020hateful} which aims to solve a binary classification problem of predicting whether a meme is hateful or not. A crucial characteristic of the challenge is that it includes "benign confounders" to counter the possibility of models exploiting unimodal priors. The challenge states that the state-of-the-art models perform poorly compared to humans. During the analysis of the dataset, we realized that majority of the data points which are originally hateful are turned into benign just be describing the image of the meme. Also, majority of the multi-modal baselines give more preference to the hate speech (language modality). To tackle these problems, we explore the visual modality using object detection and image captioning models to fetch the "actual caption" and then combine it with the multi-modal representation to perform binary classification. This approach tackles the benign text confounders present in the dataset to improve the performance. Another approach we experiment with is to improve the prediction with sentiment analysis. Instead of only using multi-modal representations obtained from pre-trained neural networks, we also include the unimodal sentiment to enrich the features. We perform a detailed analysis of the above two approaches, providing compelling reasons in favor of the methodologies used.

Abhishek Das, Vivek Dhuri, Ranjushree Pal

The kitchen is regarded as the central unit of the traditional as well as modern homes. It is where people cook meals and where our families sit together to eat food. The refrigerator is the pivotal of all that, and hence it plays an important part in our regular lives. The idea of this project is to improvise the normal refrigerator into a smart one by making it to place order for food items and to create an virtual interactive environment between it and the user.

Lowik Chanussot, Abhishek Das, Siddharth Goyal et al.

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.

C. Lawrence Zitnick, Lowik Chanussot, Abhishek Das et al.

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.

Abhishek Das, Federico Carnevale, Hamza Merzic et al.

Recent work has shown how predictive modeling can endow agents with rich knowledge of their surroundings, improving their ability to act in complex environments. We propose question-answering as a general paradigm to decode and understand the representations that such agents develop, applying our method to two recent approaches to predictive modeling -action-conditional CPC (Guo et al., 2018) and SimCore (Gregor et al., 2019). After training agents with these predictive objectives in a visually-rich, 3D environment with an assortment of objects, colors, shapes, and spatial configurations, we probe their internal state representations with synthetic (English) questions, without backpropagating gradients from the question-answering decoder into the agent. The performance of different agents when probed this way reveals that they learn to encode factual, and seemingly compositional, information about objects, properties and spatial relations from their physical environment. Our approach is intuitive, i.e. humans can easily interpret responses of the model as opposed to inspecting continuous vectors, and model-agnostic, i.e. applicable to any modeling approach. By revealing the implicit knowledge of objects, quantities, properties and relations acquired by agents as they learn, question-conditional agent probing can stimulate the design and development of stronger predictive learning objectives.

Vishvak Murahari, Dhruv Batra, Devi Parikh et al.

Prior work in visual dialog has focused on training deep neural models on VisDial in isolation. Instead, we present an approach to leverage pretraining on related vision-language datasets before transferring to visual dialog. We adapt the recently proposed ViLBERT (Lu et al., 2019) model for multi-turn visually-grounded conversations. Our model is pretrained on the Conceptual Captions and Visual Question Answering datasets, and finetuned on VisDial. Our best single model outperforms prior published work (including model ensembles) by more than 1% absolute on NDCG and MRR. Next, we find that additional finetuning using "dense" annotations in VisDial leads to even higher NDCG -- more than 10% over our base model -- but hurts MRR -- more than 17% below our base model! This highlights a trade-off between the two primary metrics -- NDCG and MRR -- which we find is due to dense annotations not correlating well with the original ground-truth answers to questions.

Vishvak Murahari, Prithvijit Chattopadhyay, Dhruv Batra et al.

Prior work on training generative Visual Dialog models with reinforcement learning(Das et al.) has explored a Qbot-Abot image-guessing game and shown that this 'self-talk' approach can lead to improved performance at the downstream dialog-conditioned image-guessing task. However, this improvement saturates and starts degrading after a few rounds of interaction, and does not lead to a better Visual Dialog model. We find that this is due in part to repeated interactions between Qbot and Abot during self-talk, which are not informative with respect to the image. To improve this, we devise a simple auxiliary objective that incentivizes Qbot to ask diverse questions, thus reducing repetitions and in turn enabling Abot to explore a larger state space during RL ie. be exposed to more visual concepts to talk about, and varied questions to answer. We evaluate our approach via a host of automatic metrics and human studies, and demonstrate that it leads to better dialog, ie. dialog that is more diverse (ie. less repetitive), consistent (ie. has fewer conflicting exchanges), fluent (ie. more human-like),and detailed, while still being comparably image-relevant as prior work and ablations.

Nirbhay Modhe, Prithvijit Chattopadhyay, Mohit Sharma et al.

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 et.al., 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.

Erik Wijmans, Samyak Datta, Oleksandr Maksymets et al.

To help bridge the gap between internet vision-style problems and the goal of vision for embodied perception we instantiate a large-scale navigation task -- Embodied Question Answering [1] in photo-realistic environments (Matterport 3D). We thoroughly study navigation policies that utilize 3D point clouds, RGB images, or their combination. Our analysis of these models reveals several key findings. We find that two seemingly naive navigation baselines, forward-only and random, are strong navigators and challenging to outperform, due to the specific choice of the evaluation setting presented by [1]. We find a novel loss-weighting scheme we call Inflection Weighting to be important when training recurrent models for navigation with behavior cloning and are able to out perform the baselines with this technique. We find that point clouds provide a richer signal than RGB images for learning obstacle avoidance, motivating the use (and continued study) of 3D deep learning models for embodied navigation.

Huda Alamri, Vincent Cartillier, Abhishek Das et al.

We introduce the task of scene-aware dialog. Our goal is to generate a complete and natural response to a question about a scene, given video and audio of the scene and the history of previous turns in the dialog. To answer successfully, agents must ground concepts from the question in the video while leveraging contextual cues from the dialog history. To benchmark this task, we introduce the Audio Visual Scene-Aware Dialog (AVSD) Dataset. For each of more than 11,000 videos of human actions from the Charades dataset, our dataset contains a dialog about the video, plus a final summary of the video by one of the dialog participants. We train several baseline systems for this task and evaluate the performance of the trained models using both qualitative and quantitative metrics. Our results indicate that models must utilize all the available inputs (video, audio, question, and dialog history) to perform best on this dataset.

Abhishek Das, Devi Parikh, Dhruv Batra

In a recent workshop paper, Massiceti et al. presented a baseline model and subsequent critique of Visual Dialog (Das et al., CVPR 2017) that raises what we believe to be unfounded concerns about the dataset and evaluation. This article intends to rebut the critique and clarify potential confusions for practitioners and future participants in the Visual Dialog challenge.

Samit Bhanja, Abhishek Das

For the last few years it has been observed that the Deep Neural Networks (DNNs) has achieved an excellent success in image classification, speech recognition. But DNNs are suffer great deal of challenges for time series forecasting because most of the time series data are nonlinear in nature and highly dynamic in behaviour. The time series forecasting has a great impact on our socio-economic environment. Hence, to deal with these challenges its need to be redefined the DNN model and keeping this in mind, data pre-processing, network architecture and network parameters are need to be consider before feeding the data into DNN models. Data normalization is the basic data pre-processing technique form which learning is to be done. The effectiveness of time series forecasting is heavily depend on the data normalization technique. In this paper, different normalization methods are used on time series data before feeding the data into the DNN model and we try to find out the impact of each normalization technique on DNN to forecast the time series. Here the Deep Recurrent Neural Network (DRNN) is used to predict the closing index of Bombay Stock Exchange (BSE) and New York Stock Exchange (NYSE) by using BSE and NYSE time series data.

Abhishek Das, Théophile Gervet, Joshua Romoff et al.

We propose a targeted communication architecture for multi-agent reinforcement learning, where agents learn both what messages to send and whom to address them to while performing cooperative tasks in partially-observable environments. This targeting behavior is learnt solely from downstream task-specific reward without any communication supervision. We additionally augment this with a multi-round communication approach where agents coordinate via multiple rounds of communication before taking actions in the environment. We evaluate our approach on a diverse set of cooperative multi-agent tasks, of varying difficulties, with varying number of agents, in a variety of environments ranging from 2D grid layouts of shapes and simulated traffic junctions to 3D indoor environments, and demonstrate the benefits of targeted and multi-round communication. Moreover, we show that the targeted communication strategies learned by agents are interpretable and intuitive. Finally, we show that our architecture can be easily extended to mixed and competitive environments, leading to improved performance and sample complexity over recent state-of-the-art approaches.

Abhishek Das, Georgia Gkioxari, Stefan Lee et al.

We present a modular approach for learning policies for navigation over long planning horizons from language input. Our hierarchical policy operates at multiple timescales, where the higher-level master policy proposes subgoals to be executed by specialized sub-policies. Our choice of subgoals is compositional and semantic, i.e. they can be sequentially combined in arbitrary orderings, and assume human-interpretable descriptions (e.g. 'exit room', 'find kitchen', 'find refrigerator', etc.). We use imitation learning to warm-start policies at each level of the hierarchy, dramatically increasing sample efficiency, followed by reinforcement learning. Independent reinforcement learning at each level of hierarchy enables sub-policies to adapt to consequences of their actions and recover from errors. Subsequent joint hierarchical training enables the master policy to adapt to the sub-policies. On the challenging EQA (Das et al., 2018) benchmark in House3D (Wu et al., 2018), requiring navigating diverse realistic indoor environments, our approach outperforms prior work by a significant margin, both in terms of navigation and question answering.

Chiori Hori, Huda Alamri, Jue Wang et al.

Dialog systems need to understand dynamic visual scenes in order to have conversations with users about the objects and events around them. Scene-aware dialog systems for real-world applications could be developed by integrating state-of-the-art technologies from multiple research areas, including: end-to-end dialog technologies, which generate system responses using models trained from dialog data; visual question answering (VQA) technologies, which answer questions about images using learned image features; and video description technologies, in which descriptions/captions are generated from videos using multimodal information. We introduce a new dataset of dialogs about videos of human behaviors. Each dialog is a typed conversation that consists of a sequence of 10 question-and-answer(QA) pairs between two Amazon Mechanical Turk (AMT) workers. In total, we collected dialogs on roughly 9,000 videos. Using this new dataset for Audio Visual Scene-aware dialog (AVSD), we trained an end-to-end conversation model that generates responses in a dialog about a video. Our experiments demonstrate that using multimodal features that were developed for multimodal attention-based video description enhances the quality of generated dialog about dynamic scenes (videos). Our dataset, model code and pretrained models will be publicly available for a new Video Scene-Aware Dialog challenge.

Huda Alamri, Vincent Cartillier, Raphael Gontijo Lopes et al.

Scene-aware dialog systems will be able to have conversations with users about the objects and events around them. Progress on such systems can be made by integrating state-of-the-art technologies from multiple research areas including end-to-end dialog systems visual dialog, and video description. We introduce the Audio Visual Scene Aware Dialog (AVSD) challenge and dataset. In this challenge, which is one track of the 7th Dialog System Technology Challenges (DSTC7) workshop1, the task is to build a system that generates responses in a dialog about an input video

Abhishek Das, Samyak Datta, Georgia Gkioxari et al.

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.

Prithvijit Chattopadhyay, Deshraj Yadav, Viraj Prabhu et al.

As AI continues to advance, human-AI teams are inevitable. However, progress in AI is routinely measured in isolation, without a human in the loop. It is crucial to benchmark progress in AI, not just in isolation, but also in terms of how it translates to helping humans perform certain tasks, i.e., the performance of human-AI teams. In this work, we design a cooperative game - GuessWhich - to measure human-AI team performance in the specific context of the AI being a visual conversational agent. GuessWhich involves live interaction between the human and the AI. The AI, which we call ALICE, is provided an image which is unseen by the human. Following a brief description of the image, the human questions ALICE about this secret image to identify it from a fixed pool of images. We measure performance of the human-ALICE team by the number of guesses it takes the human to correctly identify the secret image after a fixed number of dialog rounds with ALICE. We compare performance of the human-ALICE teams for two versions of ALICE. Our human studies suggest a counterintuitive trend - that while AI literature shows that one version outperforms the other when paired with an AI questioner bot, we find that this improvement in AI-AI performance does not translate to improved human-AI performance. This suggests a mismatch between benchmarking of AI in isolation and in the context of human-AI teams.

Abhishek Das, Satwik Kottur, José M. F. Moura et al.

We introduce the first goal-driven training for visual question answering and dialog agents. Specifically, we pose a cooperative 'image guessing' game between two agents -- Qbot and Abot -- who communicate in natural language dialog so that Qbot can select an unseen image from a lineup of images. We use deep reinforcement learning (RL) to learn the policies of these agents end-to-end -- from pixels to multi-agent multi-round dialog to game reward. We demonstrate two experimental results. First, as a 'sanity check' demonstration of pure RL (from scratch), we show results on a synthetic world, where the agents communicate in ungrounded vocabulary, i.e., symbols with no pre-specified meanings (X, Y, Z). We find that two bots invent their own communication protocol and start using certain symbols to ask/answer about certain visual attributes (shape/color/style). Thus, we demonstrate the emergence of grounded language and communication among 'visual' dialog agents with no human supervision. Second, we conduct large-scale real-image experiments on the VisDial dataset, where we pretrain with supervised dialog data and show that the RL 'fine-tuned' agents significantly outperform SL agents. Interestingly, the RL Qbot learns to ask questions that Abot is good at, ultimately resulting in more informative dialog and a better team.

Abhishek Das, Satwik Kottur, Khushi Gupta et al.

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 question-answer 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 retrieval-based 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

Ramprasaath R Selvaraju, Abhishek Das, Ramakrishna Vedantam et al.

We propose a technique for making Convolutional Neural Network (CNN)-based models more transparent by visualizing input regions that are 'important' for predictions -- or visual explanations. Our approach, called Gradient-weighted Class Activation Mapping (Grad-CAM), uses class-specific gradient information to localize important regions. These localizations are combined with existing pixel-space visualizations to create a novel high-resolution and class-discriminative visualization called Guided Grad-CAM. These methods help better understand CNN-based models, including image captioning and visual question answering (VQA) models. We evaluate our visual explanations by measuring their ability to discriminate between classes, to inspire trust in humans, and their correlation with occlusion maps. Grad-CAM provides a new way to understand CNN-based models. We have released code, an online demo hosted on CloudCV, and a full version of this extended abstract.

Abhishek Das, Harsh Agrawal, C. Lawrence Zitnick et al.

We conduct large-scale studies on `human attention' in Visual Question Answering (VQA) to understand where humans choose to look to answer questions about images. We design and test multiple game-inspired novel attention-annotation interfaces that require the subject to sharpen regions of a blurred image to answer a question. Thus, we introduce the VQA-HAT (Human ATtention) dataset. We evaluate attention maps generated by state-of-the-art VQA models against human attention both qualitatively (via visualizations) and quantitatively (via rank-order correlation). Overall, our experiments show that current attention models in VQA do not seem to be looking at the same regions as humans.

Abhishek Das, Harsh Agrawal, C. Lawrence Zitnick et al.

We conduct large-scale studies on `human attention' in Visual Question Answering (VQA) to understand where humans choose to look to answer questions about images. We design and test multiple game-inspired novel attention-annotation interfaces that require the subject to sharpen regions of a blurred image to answer a question. Thus, we introduce the VQA-HAT (Human ATtention) dataset. We evaluate attention maps generated by state-of-the-art VQA models against human attention both qualitatively (via visualizations) and quantitatively (via rank-order correlation). Overall, our experiments show that current attention models in VQA do not seem to be looking at the same regions as humans.