Siba Smarak Panigrahi

Akshay Kalkunte

Amirhossein Abaskohi

Pierre-Andre Noel

Sanket Biswas … (see 23 more)

Sara Shanian

Ying Zhang

Noah Bolger

Kurt MacDonald

Simon Fauvel

Sathwik Tejaswi

Srinivas Sunkara

Joao Monteiro

Krishnamurthy Dj Dvijotham

Torsten Scholak

Nicolas Chapados

Sepideh Kharagani

Sean Hughes

M. Özsu

Christopher Pal

Sai Rajeswar

Multimodal AI has the potential to significantly enhance document-understanding tasks, such as processing receipts, understanding workflows,… (see more) extracting data from documents, and summarizing reports. Code generation tasks that require long-structured outputs can also be enhanced by multimodality. Despite this, their use in commercial applications is often limited due to limited access to training data and restrictive licensing, which hinders open access. To address these limitations, we introduce BigDocs-7.5M, a high-quality, open-access dataset comprising 7.5 million multimodal documents across 30 tasks. We use an efficient data curation process to ensure our data is high-quality and license-permissive. Our process emphasizes accountability, responsibility, and transparency through filtering rules, traceable metadata, and careful content analysis. Additionally, we introduce BigDocs-Bench, a benchmark suite with 10 novel tasks where we create datasets that reflect real-world use cases involving reasoning over Graphical User Interfaces (GUI) and code generation from images. Our experiments show that training with BigDocs-Bench improves average performance up to 25.8% over closed-source GPT-4o in document reasoning and structured output tasks such as Screenshot2HTML or Image2Latex generation. Finally, human evaluations showed a preference for outputs from models trained on BigDocs over GPT-4o. This suggests that BigDocs can help both academics and the open-source community utilize and improve AI tools to enhance multimodal capabilities and document reasoning. The project is hosted at https://bigdocs.github.io .

2025-01-21

International Conference on Learning Representations (poster)

SymmCD: Symmetry-Preserving Crystal Generation with Diffusion Models

Daniel Levy

Sékou-Oumar Kaba

Qiang Zhu

Kin Long Kelvin Lee

Mikhail Galkin

Santiago Miret

Siamak Ravanbakhsh

Generating novel crystalline materials has the potential to lead to advancements in fields such as electronics, energy storage, and catalysi… (see more)s. The defining characteristic of crystals is their symmetry, which plays a central role in determining their physical properties. However, existing crystal generation methods either fail to generate materials that display the symmetries of real-world crystals, or simply replicate the symmetry information from examples in a database. To address this limitation, we propose SymmCD, a novel diffusion-based generative model that explicitly incorporates crystallographic symmetry into the generative process. We decompose crystals into two components and learn their joint distribution through diffusion: 1) the asymmetric unit, the smallest subset of the crystal which can generate the whole crystal through symmetry transformations, and; 2) the symmetry transformations needed to be applied to each atom in the asymmetric unit. We also use a novel and interpretable representation for these transformations, enabling generalization across different crystallographic symmetry groups. We showcase the competitive performance of SymmCD on a subset of the Materials Project, obtaining diverse and valid crystals with realistic symmetries and predicted properties.

2025-01-21

ICLR.cc/2025/Conference (poster)

Efficient Dynamics Modeling in Interactive Environments with Koopman Theory

Arnab Kumar Mondal

Sai Rajeswar

Kaleem Siddiqi

Siamak Ravanbakhsh

The accurate modeling of dynamics in interactive environments is critical for successful long-range prediction. Such a capability could adva… (see more)nce Reinforcement Learning (RL) and Planning algorithms, but achieving it is challenging. Inaccuracies in model estimates can compound, resulting in increased errors over long horizons. We approach this problem from the lens of Koopman theory, where the nonlinear dynamics of the environment can be linearized in a high-dimensional latent space. This allows us to efficiently parallelize the sequential problem of long-range prediction using convolution while accounting for the agent's action at every time step. Our approach also enables stability analysis and better control over gradients through time. Taken together, these advantages result in significant improvement over the existing approaches, both in the efficiency and the accuracy of modeling dynamics over extended horizons. We also show that this model can be easily incorporated into dynamics modeling for model-based planning and model-free RL and report promising experimental results.

2024-01-15

ICLR.cc/2024/Conference (poster)

Equivariant Adaptation of Large Pretrained Models

Arnab Kumar Mondal

Sékou-Oumar Kaba

Sai Rajeswar

Siamak Ravanbakhsh

Equivariant networks are specifically designed to ensure consistent behavior with respect to a set of input transformations, leading to high… (see more)er sample efficiency and more accurate and robust predictions. However, redesigning each component of prevalent deep neural network architectures to achieve chosen equivariance is a difficult problem and can result in a computationally expensive network during both training and inference. A recently proposed alternative towards equivariance that removes the architectural constraints is to use a simple canonicalization network that transforms the input to a canonical form before feeding it to an unconstrained prediction network. We show here that this approach can effectively be used to make a large pretrained network equivariant. However, we observe that the produced canonical orientations can be misaligned with those of the training distribution, hindering performance. Using dataset-dependent priors to inform the canonicalization function, we are able to make large pretrained models equivariant while maintaining their performance. This significantly improves the robustness of these models to deterministic transformations of the data, such as rotations. We believe this equivariant adaptation of large pretrained models can help their domain-specific applications with known symmetry priors.

2023-09-20

NeurIPS.cc/2023/Conference (poster)