23 accepted papers
Machine learning interatomic potentials (MLIPs) have become increasingly effective at approximating quantum mechanical calculations at a fraction of the computational cost. However, lower errors on held out test sets do not always translate to improved results on downstream physical property predict…
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, we present a family of Univers…
We propose fine-tuning large language models for generation of stable materials. While unorthodox, fine-tuning large language models on text-encoded atomistic data is simple to implement yet reliable, with around 90\% of sampled structures obeying physical constraints on atom positions and charges.…
Foundation models have been transformational in machine learning fields such as natural language processing and computer vision. Similar success in atomic property prediction has been limited due to the challenges of training effective models across multiple chemical domains. To address this, we int…
Graph neural networks that model 3D data, such as point clouds or atoms, are typically desired to be $SO(3)$ equivariant, i.e., equivariant to 3D rotations. Unfortunately equivariant convolutions, which are a fundamental operation for equivariant networks, increase significantly in computational com…
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 Dens…
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 t…
We introduce the GANformer2 model, an iterative object-oriented transformer, explored for the task of generative modeling. The network incorporates strong and explicit structural priors, to reflect the compositional nature of visual scenes, and synthesizes images through a sequential process. It ope…
Magnetic Resonance Image (MRI) acquisition is an inherently slow process which has spurred the development of two different acceleration methods: acquiring multiple correlated samples simultaneously (parallel imaging) and acquiring fewer samples than necessary for traditional signal processing metho…
In this paper, we study the problem of sequentially building houses in the game of Minecraft, and demonstrate that learning the ordering can make for more effective autoregressive models. Given a partially built house made by a human player, our system tries to place additional blocks in a human-lik…
When building artificial intelligence systems that can reason and answer questions about visual data, we need diagnostic tests to analyze our progress and discover short- comings. Existing benchmarks for visual question answer- ing can help, but have strong biases that models can exploit to correctl…
In this paper, we propose ELF, an Extensive, Lightweight and Flexible platform for fundamental reinforcement learning research. Using ELF, we implement a highly customizable real-time strategy (RTS) engine with three game environments (Mini-RTS, Capture the Flag and Tower Defense). Mini-RTS, as a mi…
Existing methods for visual reasoning attempt to directly map inputs to outputs using black-box architectures without explicitly modeling the underlying reasoning processes. As a result, these black-box models often learn to exploit biases in the data rather than learning to perform visual reasoning…
Interactive agents are becoming increasingly common in many application domains, such as education, healthcare and personal assistance. The success of such embodied agents relies on their ability to have sustained engagement with their human users. Such engagement requires agents to be socially inte…
It is well known that contextual and multi-scale representations are important for accurate visual recognition. In this paper we present the Inside-Outside Net (ION), an object detector that exploits information both inside and outside the region of interest. Contextual information outside the regio…
When human annotators are given a choice about what to label in an image, they apply their own subjective judgments on what to ignore and what to mention. We refer to these noisy "human-centric" annotations as exhibiting human reporting bias. Examples of such annotations include image tags and key…
Humor is an integral part of human lives. Despite being tremendously impactful, it is perhaps surprising that we do not have a detailed understanding of humor yet. As interactions between humans and AI systems increase, it is imperative that these systems are taught to understand subtleties of human…
Automatically describing an image with a sentence is a long-standing challenge in computer vision and natural language processing. Due to recent progress in object detection, attribute classification, action recognition, etc., there is renewed interest in this area. However, evaluating the quality o…
This paper presents a novel approach for automatically generating image descriptions: visual detectors, language models, and multimodal similarity models learnt directly from a dataset of image captions. We use multiple instance learning to train visual detectors for words that commonly occur in cap…
Common sense is essential for building intelligent machines. While some commonsense knowledge is explicitly stated in human-generated text and can be learnt by mining the web, much of it is unwritten. It is often unnecessary and even unnatural to write about commonsense facts. While unwritten, this…
In this paper we explore the bi-directional mapping between images and their sentence-based descriptions. Critical to our approach is a recurrent neural network that attempts to dynamically build a visual representation of the scene as a caption is being generated or read. The representation automat…
We propose the task of free-form and open-ended Visual Question Answering (VQA). Given an image and a natural language question about the image, the task is to provide an accurate natural language answer. Mirroring real-world scenarios, such as helping the visually impaired, both the questions and a…
In this paper, we study the problem of answering visual analogy questions. These questions take the form of image A is to image B as image C is to what. Answering these questions entails discovering the mapping from image A to image B and then extending the mapping to image C and searching for the i…