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.

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.

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.

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.

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.

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.

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.

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.

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.

Prior work in visual dialog has focused on training deep neural models on the VisDial dataset in isolation, which has led to great progress, but is limiting and wasteful. In this work, following recent trends in representation learning for language, we introduce an approach to leverage pretraining on related large-scale vision-language datasets before transferring to visual dialog. Specifically, we adapt the recently proposed ViLBERT (Lu et al., 2019) model for multi-turn visually-grounded conversation sequences. Our model is pretrained on the Conceptual Captions and Visual Question Answering datasets, and finetuned on VisDial with a VisDial-specific input representation and the masked language modeling and next sentence prediction objectives (as in BERT). Our best single model achieves state-of-the-art on Visual Dialog, outperforming prior published work (including model ensembles) by more than 1% absolute on NDCG and MRR. Next, we carefully analyse our model and find that additional finetuning using 'dense' annotations i.e. relevance scores for all 100 answer options corresponding to each question on a subset of the training set, 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 stark trade-off between the two primary metrics for this task -- NDCG and MRR. We find that this is because dense annotations in the dataset do not correlate well with the original ground-truth answers to questions, often rewarding the model for generic responses (e.g. "can't tell").