# publications

see Google Scholar for the most up-to-date information.

## journal and conference articles

## 2023

- NeurIPSDecision Stacks: Flexible Reinforcment Learning Via Modular Generative ModelsSiyan Zhao, and Aditya Grover
*In Advances in Neural Information Processing Systems (NeurIPS)*, 2023Reinforcement learning provides a compelling approach for tackling various aspects of sequential decision making, such as defining complex goals, planning future actions and observations, and evaluating their utilities. However, effectively integrating these capabilities while maintaining both expressive power and flexibility in modeling choices poses significant algorithmic challenges for efficient learning and inference. In this work, we introduce Decision Stacks, a generative framework that decomposes goal-conditioned policy agents into three distinct generative modules. These modules utilize independent generative models to simulate the temporal evolution of observations, rewards, and actions, enabling parallel learning through teacher forcing. Our framework ensures both expressivity and flexibility by allowing designers to tailor individual modules to incorporate architectural bias, optimization objectives, dynamics, domain transferability, and inference speed. Through extensive empirical evaluations, we demonstrate the effectiveness of Decision Stacks in offline policy optimization across various Markov Decision Processes (MDPs) and Partially Observable Markov Decision Processes (POMDPs), outperforming existing methods and facilitating flexible generative decision making.

- NeurIPSExPT: Scaling Foundation Models for Experimental Design via Synthetic PretrainingTung Nguyen, Sudhanshu Agarwal, and Aditya Grover
*In Advances in Neural Information Processing Systems (NeurIPS)*, 2023Experimental design is a fundamental problem in many science and engineering fields. In this problem, sample efficiency is crucial due to the time, money, and safety costs of real-world design evaluations. Existing approaches either rely on active data collection or access to large, labeled datasets of past experiments, making them impractical in many real-world scenarios. In this work, we address the more challenging yet realistic setting of few-shot experimental design, where only a few labeled data points of input designs and their corresponding values are available. We approach this problem as a conditional generation task, where a model conditions on a few labeled examples and the desired output to generate an optimal input design. To this end, we introduce Experiment Pretrained Transformers (ExPT), a foundation model for few-shot experimental design that employs a novel combination of synthetic pretraining with in-context learning. In ExPT, we only assume knowledge of a finite collection of unlabelled data points from the input domain and pretrain a transformer neural network to optimize diverse synthetic functions defined over this domain. Unsupervised pretraining allows ExPT to adapt to any design task at test time in an in-context fashion by conditioning on a few labeled data points from the target task and generating the candidate optima. We evaluate ExPT on few-shot experimental design in challenging domains and demonstrate its superior generality and performance compared to existing methods.

- NeurIPSClimateLearn: Benchmarking Machine Learning for Weather and Climate ModelingTung Nguyen, Jason Jewik, Hritik Bansal, Prakhar Sharma, and Aditya Grover
*In Advances in Neural Information Processing Systems (NeurIPS)*, 2023Modeling weather and climate is an essential endeavor to understand the near- and long-term impacts of climate change, as well as inform technology and policymaking for adaptation and mitigation efforts. In recent years, there has been a surging interest in applying data-driven methods based on machine learning for solving core problems such as weather forecasting and climate downscaling. Despite promising results, much of this progress has been impaired due to the lack of large-scale, open-source efforts for reproducibility, resulting in the use of inconsistent or underspecified datasets, training setups, and evaluations by both domain scientists and artificial intelligence researchers. We introduce ClimateLearn, an open-source PyTorch library that vastly simplifies the training and evaluation of machine learning models for data-driven climate science. ClimateLearn consists of holistic pipelines for dataset processing (e.g., ERA5, CMIP6, PRISM), implementation of state-of-the-art deep learning models (e.g., Transformers, ResNets), and quantitative and qualitative evaluation for standard weather and climate modeling tasks. We supplement these functionalities with extensive documentation, contribution guides, and quickstart tutorials to expand access and promote community growth. We have also performed comprehensive forecasting and downscaling experiments to showcase the capabilities and key features of our library. To our knowledge, ClimateLearn is the first large-scale, open-source effort for bridging research in weather and climate modeling with modern machine learning systems. Our library is available publicly at https://github.com/aditya-grover/climate-learn

- ICMLClimaX: A foundation model for weather and climateTung Nguyen, Johannes Brandstetter, Ashish Kapoor, Jayesh K Gupta, and Aditya Grover
*In International Conference on Machine Learning (ICML)*, 2023Abs PDF

**Best Paper Award at the ICML Workshop on Synergy of Scientific and Machine Learning Modeling, Spotlight Oral at ICLR Workshop on Tackling Climate Change with AI**Most state-of-the-art approaches for weather and climate modeling are based on physics-informed numerical models of the atmosphere. These approaches aim to model the non-linear dynamics and complex interactions between multiple variables, which are challenging to approximate. Additionally, many such numerical models are computationally intensive, especially when modeling the atmospheric phenomenon at a fine-grained spatial and temporal resolution. Recent data-driven approaches based on machine learning instead aim to directly solve a downstream forecasting or projection task by learning a data-driven functional mapping using deep neural networks. However, these networks are trained using curated and homogeneous climate datasets for specific spatiotemporal tasks, and thus lack the generality of numerical models. We develop and demonstrate ClimaX, a flexible and generalizable deep learning model for weather and climate science that can be trained using heterogeneous datasets spanning different variables, spatio-temporal coverage, and physical groundings. ClimaX extends the Transformer architecture with novel encoding and aggregation blocks that allow effective use of available compute while maintaining general utility. ClimaX is pre-trained with a self-supervised learning objective on climate datasets derived from CMIP6. The pre-trained ClimaX can then be fine-tuned to address a breadth of climate and weather tasks, including those that involve atmospheric variables and spatio-temporal scales unseen during pretraining. Compared to existing data-driven baselines, we show that this generality in ClimaX results in superior performance on benchmarks for weather forecasting and climate projections, even when pretrained at lower resolutions and compute budgets.

- ICMLSemi-Supervised Offline Reinforcement Learning with Action-Free TrajectoriesQinqing Zheng, Mikael Henaff, Brandon Amos, and Aditya Grover
*In International Conference on Machine Learning (ICML)*, 2023Natural agents can effectively learn from multiple data sources that differ in size, quality, and types of measurements. We study this heterogeneity in the context of offline reinforcement learning (RL) by introducing a new, practically motivated semi-supervised setting. Here, an agent has access to two sets of trajectories: labelled trajectories containing state, action, reward triplets at every timestep, along with unlabelled trajectories that contain only state and reward information. For this setting, we develop and study a simple meta-algorithmic pipeline that learns an inverse dynamics model on the labelled data to obtain proxy-labels for the unlabelled data, followed by the use of any offline RL algorithm on the true and proxy-labelled trajectories. Empirically, we find this simple pipeline to be highly successful - on several D4RL benchmarks, certain offline RL algorithms can match the performance of variants trained on a fully labelled dataset even when we label only 10% trajectories from the low return regime. To strengthen our understanding, we perform a large-scale controlled empirical study investigating the interplay of data-centric properties of the labelled and unlabelled datasets, with algorithmic design choices (e.g., choice of inverse dynamics, offline RL algorithm) to identify general trends and best practices for training RL agents on semi-supervised offline datasets.

- ICMLDiffusion Models for Offline Black-Box OptimizationSiddarth Krishnamoorthy, Satvik Mehul Mashkaria, and Aditya Grover
*In International Conference on Machine Learning (ICML)*, 2023The goal of offline black-box optimization (BBO) is to optimize an expensive black-box function using a fixed dataset of function evaluations. Prior works consider forward approaches that learn surrogates to the black-box function and inverse approaches that directly map function values to corresponding points in the input domain of the black-box function. These approaches are limited by the quality of the offline dataset and the difficulty in learning one-to-many mappings in high dimensions, respectively. We propose Denoising Diffusion Optimization Models (DDOM), a new inverse approach for offline black-box optimization based on diffusion models. Given an offline dataset, DDOM learns a conditional generative model over the domain of the black-box function conditioned on the function values. We investigate several design choices in DDOM, such as reweighting the dataset to focus on high function values and the use of classifier-free guidance at test-time to enable generalization to function values that can even exceed the dataset maxima. Empirically, we conduct experiments on the Design-Bench benchmark (Trabucco et al., 2022) and show that DDOM achieves results competitive with state-of-the-art baselines.

- ICMLGenerative Pretraining for Black-box OptimizationSatvik Mehul Mashkaria, Siddarth Krishnamoorthy, and Aditya Grover
*In International Conference on Machine Learning (ICML)*, 2023Many problems in science and engineering involve optimizing an expensive black-box function over a high-dimensional space. For such black-box optimization (BBO) problems, we typically assume a small budget for online function evaluations, but also often have access to a fixed, offline dataset for pretraining. Prior approaches seek to utilize the offline data to approximate the function or its inverse but are not sufficiently accurate far from the data distribution. We propose BONET, a generative framework for pretraining a novel black-box optimizer using offline datasets. In BONET, we train an autoregressive model on fixed-length trajectories derived from an offline dataset. We design a sampling strategy to synthesize trajectories from offline data using a simple heuristic of rolling out monotonic transitions from low-fidelity to high-fidelity samples. Empirically, we instantiate BONET using a causally masked Transformer and evaluate it on Design-Bench, where we rank the best on average, outperforming state-of-the-art baselines.

- ICLRScaling Pareto-Efficient Decision Making via Offline Multi-Objective RLBaiting Zhu, Meihua Dang, and Aditya Grover
*In International Conference on Learning Representations (ICLR)*, 2023The goal of multi-objective reinforcement learning (MORL) is to learn policies that simultaneously optimize multiple competing objectives. In practice, an agent’s preferences over the objectives may not be known apriori, and hence, we require policies that can generalize to arbitrary preferences at test time. In this work, we propose a new data-driven setup for offline MORL, where we wish to learn a preference-agnostic policy agent using only a finite dataset of offline demonstrations of other agents and their preferences. The key contributions of this work are two-fold. First, we introduce D4MORL, (D)atasets for MORL that are specifically designed for offline settings. It contains 1.8 million annotated demonstrations obtained by rolling out reference policies that optimize for randomly sampled preferences on 6 MuJoCo environments with 2-3 objectives each. Second, we propose Pareto-Efficient Decision Agents (PEDA), a family of offline MORL algorithms that builds and extends Decision Transformers via a novel preference-and-return-conditioned policy. Empirically, we show that PEDA closely approximates the behavioral policy on the D4MORL benchmark and provides an excellent approximation of the Pareto-front with appropriate conditioning, as measured by the hypervolume and sparsity metrics.

- ICCVCleanCLIP: Mitigating Data Poisoning Attacks in Multimodal Contrastive LearningHritik Bansal, Nishad Singhi, Yu Yang, Fan Yin, Aditya Grover*, and Kai-Wei Chang*
*In International Conference on Computer Vision (ICCV)*, 2023Abs PDF

**Oral Presentation (acceptance rate: 1.8%), Best Paper Award at the ICLR Workshop on Reliable and Trustworthy Large Scale Machine Learning Models**Multimodal contrastive pretraining has been used to train multimodal representation models, such as CLIP, on large amounts of paired image-text data. However, previous studies have revealed that such models are vulnerable to backdoor attacks. Specifically, when trained on backdoored examples, CLIP learns spurious correlations between the embedded backdoor trigger and the target label, aligning their representations in the joint embedding space. Injecting even a small number of poisoned examples, such as 75 examples in 3 million pretraining data, can significantly manipulate the model’s behavior, making it difficult to detect or unlearn such correlations. To address this issue, we propose CleanCLIP, a finetuning framework that weakens the learned spurious associations introduced by backdoor attacks by independently re-aligning the representations for individual modalities. We demonstrate that unsupervised finetuning using a combination of multimodal contrastive and unimodal self-supervised objectives for individual modalities can significantly reduce the impact of the backdoor attack. Additionally, we show that supervised finetuning on task-specific labeled image data removes the backdoor trigger from the CLIP vision encoder. We show empirically that CleanCLIP maintains model performance on benign examples while erasing a range of backdoor attacks on multimodal contrastive learning.

## 2022

- TMLRControllable Generative Modeling via Causal ReasoningJoey Bose, Ricardo Pio Monti, and Aditya Grover
*Transactions of Machine Learning Research (TMLR)*, 2022Deep latent variable generative models excel at generating complex, high-dimensional data, often exhibiting impressive generalization beyond the training distribution. However, many such models in use today are black-boxes trained on large unlabelled datasets with statistical objectives and lack an interpretable understanding of the latent space required for controlling the generative process. We propose CAGE, a framework for controllable generation in latent variable models based on causal reasoning. Given a pair of attributes, CAGE infers the implicit cause-effect relationships between these attributes as induced by a deep generative model. This is achieved by defining and estimating a novel notion of unit-level causal effects in the latent space of the generative model. Thereafter, we use the inferred cause-effect relationships to design a novel strategy for controllable generation based on counterfactual sampling. Through a series of large-scale synthetic and human evaluations, we demonstrate that generating counterfactual samples which respect the underlying causal relationships inferred via CAGE leads to subjectively more realistic images.

- NeurIPSMasked Autoencoding for Scalable and Generalizable Decision MakingFangchen Liu, Hao Liu, Aditya Grover, and Pieter Abbeel
*In Advances in Neural Information Processing Systems (NeurIPS)*, 2022We are interested in learning scalable agents for reinforcement learning that can learn from large-scale, diverse sequential data similar to current large vision and language models. To this end, this paper presents masked decision prediction (MaskDP), a simple and scalable self-supervised pretraining method for reinforcement learning (RL) and behavioral cloning (BC). In our MaskDP approach, we employ a masked autoencoder (MAE) to state-action trajectories, wherein we randomly mask state and action tokens and reconstruct the missing data. By doing so, the model is required to infer masked out states and actions and extract information about dynamics. We find that masking different proportions of the input sequence significantly helps with learning a better model that generalizes well to multiple downstream tasks. In our empirical study we ﬁnd that a MaskDP model gains the capability of zero-shot transfer to new BC tasks, such as single and multiple goal reaching, and it can zero-shot infer skills from a few example transitions. In addition, MaskDP transfers well to offline RL and shows promising scaling behavior w.r.t. to model size. It is amenable to data efficient finetuning, achieving competitive results with prior methods based on autoregressive pretraining.

- NeurIPSCyCLIP: Cyclic Contrastive Language-Image PretrainingShashank Goel, Hritik Bansal, Sumit Bhatia, Ryan A Rossi, Vishwa Vinay, and Aditya Grover
*In Advances in Neural Information Processing Systems (NeurIPS)*, 2022Recent advances in contrastive representation learning over paired image-text data have led to models such as CLIP that achieve state-of-the-art performance for zero-shot classification and distributional robustness. Such models typically require joint reasoning in the image and text representation spaces for downstream inference tasks. Contrary to prior beliefs, we demonstrate that the image and text representations learned via a standard contrastive objective are not interchangeable and can lead to inconsistent downstream predictions. To mitigate this issue, we formalize consistency and propose CyCLIP, a framework for contrastive representation learning that explicitly optimizes for the learned representations to be geometrically consistent in the image and text space. In particular, we show that consistent representations can be learned by explicitly symmetrizing (a) the similarity between the two mismatched image-text pairs (cross-modal consistency); and (b) the similarity between the image-image pair and the text-text pair (in-modal consistency). Empirically, we show that the improved consistency in CyCLIP translates to significant gains over CLIP, with gains ranging from 10%-24% for zero-shot classification accuracy on standard benchmarks (CIFAR-10, CIFAR-100, ImageNet1K) and 10%-27% for robustness to various natural distribution shifts.

- ICMLTransformer neural processes: Uncertainty-aware meta learning via sequence modelingTung Nguyen, and Aditya Grover
*In International Conference on Machine Learning (ICML)*, 2022Neural Processes (NPs) are a popular class of approaches for meta-learning. Similar to Gaussian Processes (GPs), NPs define distributions over functions and can estimate uncertainty in their predictions. However, unlike GPs, NPs and their variants suffer from underfitting and often have intractable likelihoods, which limit their applications in sequential decision making. We propose Transformer Neural Processes (TNPs), a new member of the NP family that casts uncertainty-aware meta learning as a sequence modeling problem. We learn TNPs via an autoregressive likelihood-based objective and instantiate it with a novel transformer-based architecture. The model architecture respects the inductive biases inherent to the problem structure, such as invariance to the observed data points and equivariance to the unobserved points. We further investigate knobs within the TNP framework that tradeoff expressivity of the decoding distribution with extra computation. Empirically, we show that TNPs achieve state-of-the-art performance on various benchmark problems, outperforming all previous NP variants on meta regression, image completion, contextual multi-armed bandits, and Bayesian optimization.

- ICMLOnline decision transformerQinqing Zheng, Amy Zhang, and Aditya Grover
*In International Conference on Machine Learning (ICML)*, 2022Recent work has shown that offline reinforcement learning (RL) can be formulated as a sequence modeling problem (Chen et al., 2021; Janner et al., 2021) and solved via approaches similar to large-scale language modeling. However, any practical instantiation of RL also involves an online component, where policies pretrained on passive offline datasets are finetuned via task-specific interactions with the environment. We propose Online Decision Transformers (ODT), an RL algorithm based on sequence modeling that blends offline pretraining with online finetuning in a unified framework. Our framework uses sequence-level entropy regularizers in conjunction with autoregressive modeling objectives for sample-efficient exploration and finetuning. Empirically, we show that ODT is competitive with the state-of-the-art in abstractolute performance on the D4RL benchmark but shows much more significant gains during the finetuning procedure.

- ICMLMatching normalizing flows and probability paths on manifoldsHeli Ben-Hamu, Samuel Cohen, Joey Bose, Brandon Amos, Aditya Grover, Maximilian Nickel, Ricky Chen, and Yaron Lipman
*In International Conference on Machine Learning (ICML)*, 2022Continuous Normalizing Flows (CNFs) are a class of generative models that transform a prior distribution to a model distribution by solving an ordinary differential equation (ODE). We propose to train CNFs on manifolds by minimizing probability path divergence (PPD), a novel family of divergences between the probability density path generated by the CNF and a target probability density path. PPD is formulated using a logarithmic mass conservation formula which is a linear first order partial differential equation relating the log target probabilities and the CNF’s defining vector field. PPD has several key benefits over existing methods: it sidesteps the need to solve an ODE per iteration, readily applies to manifold data, scales to high dimensions, and is compatible with a large family of target paths interpolating pure noise and data in finite time. Theoretically, PPD is shown to bound classical probability divergences. Empirically, we show that CNFs learned by minimizing PPD achieve state-of-the-art results in likelihoods and sample quality on existing low-dimensional manifold benchmarks, and is the first example of a generative model to scale to moderately high dimensional manifolds.

- ICLRIt Takes Four to Tango: Multiagent Selfplay for Automatic Curriculum GenerationYuqing Du, Pieter Abbeel, and Aditya Grover
*In International Conference on Learning Representations (ICLR)*, 2022We are interested in training general-purpose reinforcement learning agents that can solve a wide variety of goals. Training such agents efficiently requires automatic generation of a goal curriculum. This is challenging as it requires (a) exploring goals of increasing difficulty, while ensuring that the agent (b) is exposed to a diverse set of goals in a sample efficient manner and (c) does not catastrophically forget previously solved goals. We propose Curriculum Self Play (CuSP), an automated goal generation framework that seeks to satisfy these desiderata by virtue of a multi-player game with four agents. We extend the asymmetric curricula learning in PAIRED (Dennis et al., 2020) to a symmetrized game that carefully balances cooperation and competition between two off-policy student learners and two regret-maximizing teachers. CuSP additionally introduces entropic goal coverage and accounts for the non-stationary nature of the students, allowing us to automatically induce a curriculum that balances progressive exploration with anti-catastrophic exploitation. We demonstrate that our method succeeds at generating an effective curricula of goals for a range of control tasks, outperforming other methods at zero-shot test-time generalization to novel out-of-distribution goals.

- ICLRFrame averaging for invariant and equivariant network designOmri Puny, Matan Atzmon, Heli Ben-Hamu, Edward J Smith, Ishan Misra, Aditya Grover, and Yaron Lipman
*In International Conference on Learning Representations (ICLR)*, 2022Many machine learning tasks involve learning functions that are known to be invariant or equivariant to certain symmetries of the input data. However, it is often challenging to design neural network architectures that respect these symmetries while being expressive and computationally efficient. For example, Euclidean motion invariant/equivariant graph or point cloud neural networks. We introduce Frame Averaging (FA), a general purpose and systematic framework for adapting known (backbone) architectures to become invariant or equivariant to new symmetry types. Our framework builds on the well known group averaging operator that guarantees invariance or equivariance but is intractable. In contrast, we observe that for many important classes of symmetries, this operator can be replaced with an averaging operator over a small subset of the group elements, called a frame. We show that averaging over a frame guarantees exact invariance or equivariance while often being much simpler to compute than averaging over the entire group. Furthermore, we prove that FA-based models have maximal expressive power in a broad setting and in general preserve the expressive power of their backbone architectures. Using frame averaging, we propose a new class of universal Graph Neural Networks (GNNs), universal Euclidean motion invariant point cloud networks, and Euclidean motion invariant Message Passing (MP) GNNs. We demonstrate the practical effectiveness of FA on several applications including point cloud normal estimation, beyond 2-WL graph separation, and n-body dynamics prediction, achieving state-of-the-art results in all of these benchmarks.

- AAAIPretrained transformers as universal computation enginesKevin Lu, Aditya Grover, Pieter Abbeel, and Igor Mordatch
*In AAAI Conference on Artificial Intelligence*, 2022We investigate the capability of a transformer pretrained on natural language to generalize to other modalities with minimal finetuning – in particular, without finetuning of the self-attention and feedforward layers of the residual blocks. We consider such a model, which we call a Frozen Pretrained Transformer (FPT), and study finetuning it on a variety of sequence classification tasks spanning numerical computation, vision, and protein fold prediction. In contrast to prior works which investigate finetuning on the same modality as the pretraining dataset, we show that pretraining on natural language can improve performance and compute efficiency on non-language downstream tasks. Additionally, we perform an analysis of the architecture, comparing the performance of a random initialized transformer to a random LSTM. Combining the two insights, we find language-pretrained transformers can obtain strong performance on a variety of non-language tasks.

## 2021

- NeurIPSMoser flow: Divergence-based generative modeling on manifoldsNoam Rozen, Aditya Grover, Maximilian Nickel, and Yaron Lipman
*Advances in Neural Information Processing Systems (NeurIPS)*, 2021We are interested in learning generative models for complex geometries described via manifolds, such as spheres, tori, and other implicit surfaces. Current extensions of existing (Euclidean) generative models are restricted to specific geometries and typically suffer from high computational costs. We introduce Moser Flow (MF), a new class of generative models within the family of continuous normalizing flows (CNF). MF also produces a CNF via a solution to the change-of-variable formula, however differently from other CNF methods, its model (learned) density is parameterized as the source (prior) density minus the divergence of a neural network (NN). The divergence is a local, linear differential operator, easy to approximate and calculate on manifolds. Therefore, unlike other CNFs, MF does not require invoking or backpropagating through an ODE solver during training. Furthermore, representing the model density explicitly as the divergence of a NN rather than as a solution of an ODE facilitates learning high fidelity densities. Theoretically, we prove that MF constitutes a universal density approximator under suitable assumptions. Empirically, we demonstrate for the first time the use of flow models for sampling from general curved surfaces and achieve significant improvements in density estimation, sample quality, and training complexity over existing CNFs on challenging synthetic geometries and real-world benchmarks from the earth and climate sciences

- NeurIPSBCD nets: Scalable variational approaches for Bayesian causal discoveryChris Cundy, Aditya Grover, and Stefano Ermon
*Advances in Neural Information Processing Systems (NeurIPS)*, 2021A structural equation model (SEM) is an effective framework to reason over causal relationships represented via a directed acyclic graph (DAG). Recent advances have enabled effective maximum-likelihood point estimation of DAGs from observational data. However, a point estimate may not accurately capture the uncertainty in inferring the underlying graph in practical scenarios, wherein the true DAG is non-identifiable and/or the observed dataset is limited. We propose Bayesian Causal Discovery Nets (BCD Nets), a variational inference framework for estimating a distribution over DAGs characterizing a linear-Gaussian SEM. Developing a full Bayesian posterior over DAGs is challenging due to the the discrete and combinatorial nature of graphs. We analyse key design choices for scalable VI over DAGs, such as 1) the parametrization of DAGs via an expressive variational family, 2) a continuous relaxation that enables low-variance stochastic optimization, and 3) suitable priors over the latent variables. We provide a series of experiments on real and synthetic data showing that BCD Nets outperform maximum-likelihood methods on standard causal discovery metrics such as structural Hamming distance in low data regimes.

- NeurIPSPirank: Scalable learning to rank via differentiable sortingRobin Swezey, Aditya Grover, Bruno Charron, and Stefano Ermon
*Advances in Neural Information Processing Systems (NeurIPS)*, 2021A key challenge with machine learning approaches for ranking is the gap between the performance metrics of interest and the surrogate loss functions that can be optimized with gradient-based methods. This gap arises because ranking metrics typically involve a sorting operation which is not differentiable w.r.t. the model parameters. Prior works have proposed surrogates that are loosely related to ranking metrics or simple smoothed versions thereof, and often fail to scale to real-world applications. We propose PiRank, a new class of differentiable surrogates for ranking, which employ a continuous, temperature-controlled relaxation to the sorting operator based on NeuralSort [1]. We show that PiRank exactly recovers the desired metrics in the limit of zero temperature and further propose a divide and-conquer extension that scales favorably to large list sizes, both in theory and practice. Empirically, we demonstrate the role of larger list sizes during training and show that PiRank significantly improves over comparable approaches on publicly available internet-scale learning-to-rank benchmarks.

- NeurIPSDecision transformer: Reinforcement learning via sequence modelingLili Chen, Kevin Lu, Aravind Rajeswaran, Kimin Lee, Aditya Grover, Misha Laskin, Pieter Abbeel, Aravind Srinivas, and Igor Mordatch
*Advances in Neural Information Processing Systems (NeurIPS)*, 2021We introduce a framework that abstracts Reinforcement Learning (RL) as a sequence modeling problem. This allows us to draw upon the simplicity and scalability of the Transformer architecture, and associated advances in language modeling such as GPT-x and BERT. In particular, we present Decision Transformer, an architecture that casts the problem of RL as conditional sequence modeling. Unlike prior approaches to RL that fit value functions or compute policy gradients, Decision Transformer simply outputs the optimal actions by leveraging a causally masked Transformer. By conditioning an autoregressive model on the desired return (reward), past states, and actions, our Decision Transformer model can generate future actions that achieve the desired return. Despite its simplicity, Decision Transformer matches or exceeds the performance of state-of-the-art model-free offline RL baselines on Atari, OpenAI Gym, and Key-to-Door tasks.

- JouleBayesian learning for rapid prediction of lithium-ion battery-cycling protocolsBenben Jiang, William E Gent, Fabian Mohr, Supratim Das, Marc D Berliner, Michael Forsuelo, Hongbo Zhao, Peter M Attia, Aditya Grover, Patrick K Herring, and others
*Joule*, 2021Advancing lithium-ion battery technology requires the optimization of cycling protocols. A new data-driven methodology is demonstrated for rapid, accurate prediction of the cycle life obtained by new cycling protocols using a single test lasting only 3 cycles, enabling rapid exploration of cycling protocol design spaces with orders of magnitude reduction in testing time. We achieve this by combining lifetime early prediction with a hierarchical Bayesian model (HBM) to rapidly predict performance distributions without the need for extensive repetitive testing. The methodology is applied to a comprehensive dataset of lithium-iron-phosphate/graphite comprising 29 different fast-charging protocols. HBM alone provides high protocol-lifetime prediction performance, with 6.5% of overall test average percent error, after cycling only one battery to failure. By combining HBM with a battery lifetime prediction model, we achieve a test error of 8.8% using a single 3-cycle test. In addition, the generalizability of the HBM approach is demonstrated for lithium-manganese-cobalt-oxide/graphite cells.

- ICLRAnytime sampling for autoregressive models via ordered autoencodingYilun Xu, Yang Song, Sahaj Garg, Linyuan Gong, Rui Shu, Aditya Grover, and Stefano Ermon
*In International Conference on Learning Representations (ICLR)*, 2021Autoregressive models are widely used for tasks such as image and audio generation. The sampling process of these models, however, does not allow interruptions and cannot adapt to real-time computational resources. This challenge impedes the deployment of powerful autoregressive models, which involve a slow sampling process that is sequential in nature and typically scales linearly with respect to the data dimension. To address this difficulty, we propose a new family of autoregressive models that enables anytime sampling. Inspired by Principal Component Analysis, we learn a structured representation space where dimensions are ordered based on their importance with respect to reconstruction. Using an autoregressive model in this latent space, we trade off sample quality for computational efficiency by truncating the generation process before decoding into the original data space. Experimentally, we demonstrate in several image and audio generation tasks that sample quality degrades gracefully as we reduce the computational budget for sampling. The approach suffers almost no loss in sample quality (measured by FID) using only 60% to 80% of all latent dimensions for image data.

- ICLRReset-free lifelong learning with skill-space planningKevin Lu, Aditya Grover, Pieter Abbeel, and Igor Mordatch
*In International Conference on Learning Representations (ICLR)*, 2021The objective of lifelong reinforcement learning (RL) is to optimize agents which can continuously adapt and interact in changing environments. However, current RL approaches fail drastically when environments are non-stationary and interactions are non-episodic. We propose Lifelong Skill Planning (LiSP), an algorithmic framework for non-episodic lifelong RL based on planning in an abstract space of higher-order skills. We learn the skills in an unsupervised manner using intrinsic rewards and plan over the learned skills using a learned dynamics model. Moreover, our framework permits skill discovery even from offline data, thereby reducing the need for excessive real-world interactions. We demonstrate empirically that LiSP successfully enables long-horizon planning and learns agents that can avoid catastrophic failures even in challenging non-stationary and non-episodic environments derived from gridworld and MuJoCo benchmarks.

- AISTATSLearning from an Exploring Demonstrator: Optimal Reward Estimation for BanditsWenshuo Guo, Kumar Krishna Agrawal, Aditya Grover, Vidya Muthukumar, and Ashwin Pananjady
*In International Conference on Artificial Intelligence and Statistics (AISTATS)*, 2021We introduce the "inverse bandit" problem of estimating the rewards of a multi-armed bandit instance from observing the learning process of a low-regret demonstrator. Existing approaches to the related problem of inverse reinforcement learning assume the execution of an optimal policy, and thereby suffer from an identifiability issue. In contrast, we propose to leverage the demonstrator’s behavior en route to optimality, and in particular, the exploration phase, for reward estimation. We begin by establishing a general information-theoretic lower bound under this paradigm that applies to any demonstrator algorithm, which characterizes a fundamental tradeoff between reward estimation and the amount of exploration of the demonstrator. Then, we develop simple and efficient reward estimators for upper-confidence-based demonstrator algorithms that attain the optimal tradeoff, showing in particular that consistent reward estimation – free of identifiability issues – is possible under our paradigm. Extensive simulations on both synthetic and semi-synthetic data corroborate our theoretical results.

## 2020

- NatureClosed-loop optimization of extreme fast charging for batteries using machine learningPeter Attia, Aditya Grover, Norman Jin, Kristen Severson, Bryan Cheong, Jerry Liao, Michael H Chen, Nicholas Perkins, Zi Yang, Patrick Herring, Muratahan Aykol, Stephen Harris, Richard Braatz, Stefano Ermon, and William Chueh
*Nature*, 2020Simultaneously optimizing many design parameters in time-consuming experiments causes bottlenecks in a broad range of scientific and engineering disciplines1,2. One such example is process and control optimization for lithium-ion batteries during materials selection, cell manufacturing and operation. A typical objective is to maximize battery lifetime; however, conducting even a single experiment to evaluate lifetime can take months to years3,4,5. Furthermore, both large parameter spaces and high sampling variability3,6,7 necessitate a large number of experiments. Hence, the key challenge is to reduce both the number and the duration of the experiments required. Here we develop and demonstrate a machine learning methodology to efficiently optimize a parameter space specifying the current and voltage profiles of six-step, ten-minute fast-charging protocols for maximizing battery cycle life, which can alleviate range anxiety for electric-vehicle users8,9. We combine two key elements to reduce the optimization cost: an early-prediction model5, which reduces the time per experiment by predicting the final cycle life using data from the first few cycles, and a Bayesian optimization algorithm10,11, which reduces the number of experiments by balancing exploration and exploitation to efficiently probe the parameter space of charging protocols. Using this methodology, we rapidly identify high-cycle-life charging protocols among 224 candidates in 16 days (compared with over 500 days using exhaustive search without early prediction), and subsequently validate the accuracy and efficiency of our optimization approach. Our closed-loop methodology automatically incorporates feedback from past experiments to inform future decisions and can be generalized to other applications in battery design and, more broadly, other scientific domains that involve time-intensive experiments and multi-dimensional design spaces.

- ICMLFair Generative Modeling via Weak SupervisionKristy Choi, Aditya Grover, Trisha Singh, Rui Shu, and Stefano Ermon
*In International Conference on Machine Learning (ICML)*, 2020Real-world datasets are often biased with respect to key demographic factors such as race and gender. Due to the latent nature of the underlying factors, detecting and mitigating bias is especially challenging for unsupervised machine learning. We present a weakly supervised algorithm for overcoming dataset bias for deep generative models. Our approach requires access to an additional small, unlabeled reference dataset as the supervision signal, thus sidestepping the need for explicit labels on the underlying bias factors. Using this supplementary dataset, we detect the bias in existing datasets via a density ratio technique and learn generative models which efficiently achieve the twin goals of: 1) data efficiency by using training examples from both biased and reference datasets for learning; and 2) data generation close in distribution to the reference dataset at test time. Empirically, we demonstrate the efficacy of our approach which reduces bias w.r.t. latent factors by an average of up to 34.6% over baselines for comparable image generation using generative adversarial networks.

- AISTATSPermutation Invariant Graph Generation via Score-Based Generative ModelingChenhao Niu, Yang Song, Jiaming Song, Shengjia Zhao, Aditya Grover, and Stefano Ermon
*In International Conference on Artificial Intelligence and Statistics (AISTATS)*, 2020Learning generative models for graph-structured data is challenging because graphs are discrete, combinatorial, and the underlying data distribution is invariant to the ordering of nodes. However, most of the existing generative models for graphs are not invariant to the chosen ordering, which might lead to an undesirable bias in the learned distribution. To address this difficulty, we propose a permutation invariant approach to modeling graphs, using the recent framework of score-based generative modeling. In particular, we design a permutation equivariant, multi-channel graph neural network to model the gradient of the data distribution at the input graph (a.k.a., the score function). This permutation equivariant model of gradients implicitly defines a permutation invariant distribution for graphs. We train this graph neural network with score matching and sample from it with annealed Langevin dynamics. In our experiments, we first demonstrate the capacity of this new architecture in learning discrete graph algorithms. For graph generation, we find that our learning approach achieves better or comparable results to existing models on benchmark datasets.

- AAAIAlignFlow: Cycle Consistent Learning from Multiple Domains via Normalizing FlowsAditya Grover, Christopher Chute, Rui Shu, Zhangjie Cao, and Stefano Ermon
*In AAAI Conference on Artificial Intelligence*, 2020Given datasets from multiple domains, a key challenge is to efficiently exploit these data sources for modeling a target domain. Variants of this problem have been studied in many contexts, such as cross-domain translation and domain adaptation. We propose AlignFlow, a generative modeling framework that models each domain via a normalizing flow. The use of normalizing flows allows for a) flexibility in specifying learning objectives via adversarial training, maximum likelihood estimation, or a hybrid of the two methods; and b) learning and exact inference of a shared representation in the latent space of the generative model. We derive a uniform set of conditions under which AlignFlow is marginally-consistent for the different learning objectives. Furthermore, we show that AlignFlow guarantees exact cycle consistency in mapping datapoints from a source domain to target and back to the source domain. Empirically, AlignFlow outperforms relevant baselines on image-to-image translation and unsupervised domain adaptation and can be used to simultaneously interpolate across the various domains using the learned representation.

## 2019

- NeurIPSBias Correction of Learned Generative Models using Likelihood-Free Importance WeightingAditya Grover, Jiaming Song, Alekh Agarwal, Kenneth Tran, Ashish Kapoor, Eric Horvitz, and Stefano Ermon
*In Advances in Neural Information Processing Systems (NeurIPS)*, 2019A learned generative model often produces biased statistics relative to the underlying data distribution. A standard technique to correct this bias is importance sampling, where samples from the model are weighted by the likelihood ratio under model and true distributions. When the likelihood ratio is unknown, it can be estimated by training a probabilistic classifier to distinguish samples from the two distributions. We employ this likelihood-free importance weighting method to correct for the bias in generative models. We find that this technique consistently improves standard goodness-of-fit metrics for evaluating the sample quality of state-of-the-art deep generative models, suggesting reduced bias. Finally, we demonstrate its utility on representative applications in a) data augmentation for classification using generative adversarial networks, and b) model-based policy evaluation using off-policy data.

- ICMLGraphite: Iterative generative modeling of graphsAditya Grover, Aaron Zweig, and Stefano Ermon
*In International Conference on Machine Learning (ICML)*, 2019Graphs are a fundamental abstraction for modeling relational data. However, graphs are discrete and combinatorial in nature, and learning representations suitable for machine learning tasks poses statistical and computational challenges. In this work, we propose Graphite, an algorithmic framework for unsupervised learning of representations over nodes in large graphs using deep latent variable generative models. Our model parameterizes variational autoencoders (VAE) with graph neural networks, and uses a novel iterative graph refinement strategy inspired by low-rank approximations for decoding. On a wide variety of synthetic and benchmark datasets, Graphite outperforms competing approaches for the tasks of density estimation, link prediction, and node classification. Finally, we derive a theoretical connection between message passing in graph neural networks and mean-field variational inference.

- ICMLNeural Joint Source-Channel CodingKristy Choi, Kedar Tatwawadi, Aditya Grover, Tsachy Weissman, and Stefano Ermon
*In International Conference on Machine Learning (ICML)*, 2019For reliable transmission across a noisy communication channel, classical results from information theory show that it is asymptotically optimal to separate out the source and channel coding processes. However, this decomposition can fall short in the finite bit-length regime, as it requires non-trivial tuning of hand-crafted codes and assumes infinite computational power for decoding. In this work, we propose to jointly learn the encoding and decoding processes using a new discrete variational autoencoder model. By adding noise into the latent codes to simulate the channel during training, we learn to both compress and error-correct given a fixed bit-length and computational budget. We obtain codes that are not only competitive against several separation schemes, but also learn useful robust representations of the data for downstream tasks such as classification. Finally, inference amortization yields an extremely fast neural decoder, almost an order of magnitude faster compared to standard decoding methods based on iterative belief propagation.

- ICLRStochastic Optimization of Sorting Networks via Continuous RelaxationsAditya Grover, Eric Wang, Aaron Zweig, and Stefano Ermon
*In International Conference on Learning Representations (ICLR)*, 2019Sorting input objects is an important step in many machine learning pipelines. However, the sorting operator is non-differentiable with respect to its inputs, which prohibits end-to-end gradient-based optimization. In this work, we propose NeuralSort, a general-purpose continuous relaxation of the output of the sorting operator from permutation matrices to the set of unimodal row-stochastic matrices, where every row sums to one and has a distinct arg max. This relaxation permits straight-through optimization of any computational graph involve a sorting operation. Further, we use this relaxation to enable gradient-based stochastic optimization over the combinatorially large space of permutations by deriving a reparameterized gradient estimator for the Plackett-Luce family of distributions over permutations. We demonstrate the usefulness of our framework on three tasks that require learning semantic orderings of high-dimensional objects, including a fully differentiable, parameterized extension of the k-nearest neighbors algorithm.

- AISTATSUncertainty Autoencoders: Learning Compressed Representations via Variational Information MaximizationAditya Grover, and Stefano Ermon
*In International Conference on Artificial Intelligence and Statistics (AISTATS)*, 2019Compressed sensing techniques enable efficient acquisition and recovery of sparse, high-dimensional data signals via low-dimensional projections. In this work, we propose Uncertainty Autoencoders, a learning framework for unsupervised representation learning inspired by compressed sensing. We treat the low-dimensional projections as noisy latent representations of an autoencoder and directly learn both the acquisition (i.e., encoding) and amortized recovery (i.e., decoding) procedures. Our learning objective optimizes for a tractable variational lower bound to the mutual information between the datapoints and the latent representations. We show how our framework provides a unified treatment to several lines of research in dimensionality reduction, compressed sensing, and generative modeling. Empirically, we demonstrate a 32% improvement on average over competing approaches for the task of statistical compressed sensing of high-dimensional datasets.

- AISTATSLearning Controllable Fair RepresentationsJiaming Song, Pratyusha Kalluri, Aditya Grover, Shengjia Zhao, and Stefano Ermon
*In International Conference on Artificial Intelligence and Statistics (AISTATS)*, 2019Learning data representations that are transferable and are fair with respect to certain protected attributes is crucial to reducing unfair decisions while preserving the utility of the data. We propose an information-theoretically motivated objective for learning maximally expressive representations subject to fairness constraints. We demonstrate that a range of existing approaches optimize approximations to the Lagrangian dual of our objective. In contrast to these existing approaches, our objective allows the user to control the fairness of the representations by specifying limits on unfairness. Exploiting duality, we introduce a method that optimizes the model parameters as well as the expressiveness-fairness trade-off. Empirical evidence suggests that our proposed method can balance the trade-off between multiple notions of fairness and achieves higher expressiveness at a lower computational cost.

## 2018

- NeurIPSStreamlining variational inference for constraint satisfaction problemsAditya Grover, Tudor Achim, and Stefano Ermon
*In Advances in Neural Information Processing Systems (NeurIPS)*, 2018Several algorithms for solving constraint satisfaction problems are based on survey propagation, a variational inference scheme used to obtain approximate marginal probability estimates for variable assignments. These marginals correspond to how frequently each variable is set to true among satisfying assignments, and are used to inform branching decisions during search; however, marginal estimates obtained via survey propagation are approximate and can be self-contradictory. We introduce a more general branching strategy based on streamlining constraints, which sidestep hard assignments to variables. We show that streamlined solvers consistently outperform decimation-based solvers on random k-SAT instances for several problem sizes, shrinking the gap between empirical performance and theoretical limits of satisfiability by 16.3% on average for k=3,4,5,6.

- ICMLLearning Policy Representations in Multiagent SystemsAditya Grover, Maruan Al-Shedivat, Jayesh K Gupta, Yura Burda, and Harrison Edwards
*In International Conference on Machine Learning (ICML)*, 2018Modeling agent behavior is central to understanding the emergence of complex phenomena in multiagent systems. Prior work in agent modeling has largely been task-specific and driven by hand-engineering domain-specific prior knowledge. We propose a general learning framework for modeling agent behavior in any multiagent system using only a handful of interaction data. Our framework casts agent modeling as a representation learning problem. Consequently, we construct a novel objective inspired by imitation learning and agent identification and design an algorithm for unsupervised learning of representations of agent policies. We demonstrate empirically the utility of the proposed framework in (i) a challenging high-dimensional competitive environment for continuous control and (ii) a cooperative environment for communication, on supervised predictive tasks, unsupervised clustering, and policy optimization using deep reinforcement learning.

- ICMLModeling sparse deviations for compressed sensing using generative modelsManik Dhar, Aditya Grover, and Stefano Ermon
*In International Conference on Machine Learning (ICML)*, 2018In compressed sensing, a small number of linear measurements can be used to reconstruct an unknown signal. Existing approaches leverage assumptions on the structure of these signals, such as sparsity or the availability of a generative model. A domain-specific generative model can provide a stronger prior and thus allow for recovery with far fewer measurements. However, unlike sparsity-based approaches, existing methods based on generative models guarantee exact recovery only over their support, which is typically only a small subset of the space on which the signals are defined. We propose Sparse-Gen, a framework that allows for sparse deviations from the support set, thereby achieving the best of both worlds by using a domain specific prior and allowing reconstruction over the full space of signals. Theoretically, our framework provides a new class of signals that can be acquired using compressed sensing, reducing classic sparse vector recovery to a special case and avoiding the restrictive support due to a generative model prior. Empirically, we observe consistent improvements in reconstruction accuracy over competing approaches, especially in the more practical setting of transfer compressed sensing where a generative model for a data-rich, source domain aids sensing on a data-scarce, target domain.

- AISTATSBest arm identification in multi-armed bandits with delayed feedbackAditya Grover, Todor Markov, Peter Attia, Norman Jin, Nicholas Perkins, Bryan Cheong, Michael Chen, Zi Yang, Stephen Harris, William Chueh, and Stefano Ermon
*In International Conference on Artificial Intelligence and Statistics (AISTATS)*, 2018We propose a generalization of the best arm identification problem in stochastic multi-armed bandits (MAB) to the setting where every pull of an arm is associated with delayed feedback. The delay in feedback increases the effective sample complexity of standard algorithms, but can be offset if we have access to partial feedback received before a pull is completed. We propose a general framework to model the relationship between partial and delayed feedback, and as a special case we introduce efficient algorithms for settings where the partial feedback are biased or unbiased estimators of the delayed feedback. Additionally, we propose a novel extension of the algorithms to the parallel MAB setting where an agent can control a batch of arms. Our experiments in real-world settings, involving policy search and hyperparameter optimization in computational sustainability domains for fast charging of batteries and wildlife corridor construction, demonstrate that exploiting the structure of partial feedback can lead to significant improvements over baselines in both sequential and parallel MAB.

- AISTATSVariational Rejection SamplingAditya Grover, Ramki Gummadi, Miguel Lazaro-Gredilla, Dale Schuurmans, and Stefano Ermon
*In International Conference on Artificial Intelligence and Statistics (AISTATS)*, 2018Learning latent variable models with stochastic variational inference is challenging when the approximate posterior is far from the true posterior, due to high variance in the gradient estimates. We propose a novel rejection sampling step that discards samples from the variational posterior which are assigned low likelihoods by the model. Our approach provides an arbitrarily accurate approximation of the true posterior at the expense of extra computation. Using a new gradient estimator for the resulting unnormalized proposal distribution, we achieve average improvements of 3.71 nats and 0.21 nats over state-of-the-art single-sample and multi-sample alternatives respectively for estimating marginal log-likelihoods using sigmoid belief networks on the MNIST dataset.

- AAMASEvaluating Generalization in Multiagent Systems using Agent-Interaction GraphsAditya Grover, Maruan Al-Shedivat, Jayesh K Gupta, Yuri Burda, and Harrison Edwards
*In International Conference on Autonomous Agents and Multiagent Systems (AAMAS)*, 2018Learning from interactions between agents is a key component for inference in multiagent systems. Depending on the downstream task, there could be multiple criteria for evaluating the generalization performance of learning. In this work, we propose a novel framework for evaluating generalization in multiagent systems based on agent-interaction graphs. An agent-interaction graph models agents as nodes and interactions as hyper-edges between participating agents. Using this abstract data structure, we define three notions of generalization for principled evaluation of learning in multiagent systems.

- AAAIBoosted generative modelsAditya Grover, and Stefano Ermon
*In AAAI Conference on Artificial Intelligence*, 2018We propose a novel approach for using unsupervised boosting to create an ensemble of generative models, where models are trained in sequence to correct earlier mistakes. Our meta-algorithmic framework can leverage any existing base learner that permits likelihood evaluation, including recent deep expressive models. Further, our approach allows the ensemble to include discriminative models trained to distinguish real data from model-generated data. We show theoretical conditions under which incorporating a new model in the ensemble will improve the fit and empirically demonstrate the effectiveness of our black-box boosting algorithms on density estimation, classification, and sample generation on benchmark datasets for a wide range of generative models.

- AAAIFlow-GAN: Combining maximum likelihood and adversarial learning in generative modelsAditya Grover, Manik Dhar, and Stefano Ermon
*In AAAI Conference on Artificial Intelligence*, 2018Adversarial learning of probabilistic models has recently emerged as a promising alternative to maximum likelihood. Implicit models such as generative adversarial networks (GAN) often generate better samples compared to explicit models trained by maximum likelihood. Yet, GANs sidestep the characterization of an explicit density which makes quantitative evaluations challenging. To bridge this gap, we propose Flow-GANs, a generative adversarial network for which we can perform exact likelihood evaluation, thus supporting both adversarial and maximum likelihood training. When trained adversarially, Flow-GANs generate high-quality samples but attain extremely poor log-likelihood scores, inferior even to a mixture model memorizing the training data; the opposite is true when trained by maximum likelihood. Results on MNIST and CIFAR-10 demonstrate that hybrid training can attain high held-out likelihoods while retaining visual fidelity in the generated samples.

## 2016

- NeurIPSVariational Bayes on Monte Carlo SteroidsAditya Grover, and Stefano Ermon
*In Advances in Neural Information Processing Systems (NeurIPS)*, 2016Variational approaches are often used to approximate intractable posteriors or normalization constants in hierarchical latent variable models. While often effective in practice, it is known that the approximation error can be arbitrarily large. We propose a new class of bounds on the marginal log-likelihood of directed latent variable models. Our approach relies on random projections to simplify the posterior. In contrast to standard variational methods, our bounds are guaranteed to be tight with high probability. We provide a new approach for learning latent variable models based on optimizing our new bounds on the log-likelihood. We demonstrate empirical improvements on benchmark datasets in vision and language for sigmoid belief networks, where a neural network is used to approximate the posterior.

- KDDnode2vec: Scalable Feature Learning for NetworksAditya Grover, and Jure Leskovec
*In International Conference on Knowledge Discovery and Data Mining (KDD)*, 2016Prediction tasks over nodes and edges in networks require careful effort in engineering features used by learning algorithms. Recent research in the broader field of representation learning has led to significant progress in automating prediction by learning the features themselves. However, present feature learning approaches are not expressive enough to capture the diversity of connectivity patterns observed in networks. Here we propose node2vec, an algorithmic framework for learning continuous feature representations for nodes in networks. In node2vec, we learn a mapping of nodes to a low-dimensional space of features that maximizes the likelihood of preserving network neighborhoods of nodes. We define a flexible notion of a node’s network neighborhood and design a biased random walk procedure, which efficiently explores diverse neighborhoods. Our algorithm generalizes prior work which is based on rigid notions of network neighborhoods, and we argue that the added flexibility in exploring neighborhoods is the key to learning richer representations. We demonstrate the efficacy of node2vec over existing state-of-the-art techniques on multi-label classification and link prediction in several real-world networks from diverse domains. Taken together, our work represents a new way for efficiently learning state-of-the-art task-independent representations in complex networks.

- IJCAIContextual Symmetries in Probabilistic Graphical ModelsAnkit Anand, Aditya Grover, Mausam, and Parag Singla
*In International Joint Conference on Artificial Intelligence (IJCAI)*, 2016An important approach for efficient inference in probabilistic graphical models exploits symmetries among objects in the domain. Symmetric variables (states) are collapsed into meta-variables (meta-states) and inference algorithms are run over the lifted graphical model instead of the flat one. Our paper extends existing definitions of symmetry by introducing the novel notion of contextual symmetry. Two states that are not globally symmetric, can be contextually symmetric under some specific assignment to a subset of variables, referred to as the context variables. Contextual symmetry subsumes previous symmetry definitions and can rep resent a large class of symmetries not representable earlier. We show how to compute contextual symmetries by reducing it to the problem of graph isomorphism. We extend previous work on exploiting symmetries in the MCMC framework to the case of contextual symmetries. Our experiments on several domains of interest demonstrate that exploiting contextual symmetries can result in significant computational gains.

## 2015

- KDDA deep hybrid model for weather forecastingAditya Grover, Ashish Kapoor, and Eric Horvitz
*In International Conference on Knowledge Discovery and Data Mining (KDD)*, 2015Weather forecasting is a canonical predictive challenge that has depended primarily on model-based methods. We explore new directions with forecasting weather as a data-intensive challenge that involves inferences across space and time. We study specifically the power of making predictions via a hybrid approach that combines discriminatively trained predictive models with a deep neural network that models the joint statistics of a set of weather-related variables. We show how the base model can be enhanced with spatial interpolation that uses learned long-range spatial dependencies. We also derive an efficient learning and inference procedure that allows for large scale optimization of the model parameters. We evaluate the methods with experiments on real-world meteorological data that highlight the promise of the approach.

- IJCAIASAP-UCT: abstraction of state-action pairs in UCTAnkit Anand, Aditya Grover, Mausam, and Parag Singla
*In International Joint Conference on Artificial Intelligence (IJCAI)*, 2015Monte-Carlo Tree Search (MCTS) algorithms such as UCT are an attractive online framework for solving planning under uncertainty problems modeled as a Markov Decision Process. However, MCTS search trees are constructed in flat state and action spaces, which can lead to poor policies for large problems. In a separate research thread, domain abstraction techniques compute symmetries to reduce the original MDP. This can lead to significant savings in computation, but these have been predominantly implemented for offline planning. This paper makes two contributions. First, we define the ASAP (Abstraction of State-Action Pairs) framework, which extends and unifies past work on domain abstractions by holistically aggregating both states and state-action pairs – ASAP uncovers a much larger number of symmetries in a given domain. Second, we propose ASAP-UCT, which implements ASAP-style abstractions within a UCT framework combining strengths of online planning with domain abstractions. Experimental evaluation on several benchmark domains shows up to 26% improvement in the quality of policies obtained over existing algorithms.