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Sep 24

Kaininja: Extending Native 3D Generators to the Part Level

Native 3D generators turn one image into a single mesh. TRELLIS.2 and its peers deliver high-fidelity non-watertight geometry with materials, but the output is one fused object, while downstream work such as editing, rigging and simulation operates on part-level assets. A naive idea is to run a 3D segmentation network on the fused mesh that TRELLIS.2 generates, but such pipelines are slow and bounded by the accuracy of the segmentation. We want a simple way to extend an existing native 3D generator to the part level. But we face a critical problem: the O-Voxel grid stores one sheet of surface per voxel, so a single volume cannot represent the interface where two parts touch, at any resolution. We introduce a dual-volume representation to solve this problem and put forward KaiNinja, a part-level extension of TRELLIS.2 built on a dual-volume form of its O-Voxel representation. KaiNinja keeps the generation speed and quality of TRELLIS.2 while extending it to the part level, with no mask or segmenter in the pipeline. Its training data come from sources of many kinds, including CAD models and assets authored by an LLM-driven agent; to our knowledge it is the first 3D generative model trained on agent-authored part data. Surprisingly, we also find that whole-object fidelity improves over the same backbone fine-tuned on the same dataset. Against part generation pipelines of different paradigms, it lowers whole-object Chamfer distance by 40% and raises strict part F-score by 16%.

AlayaLab Alaya Lab
·
Sep 13 2

ATOM3D: Tasks On Molecules in Three Dimensions

Computational methods that operate on three-dimensional molecular structure have the potential to solve important questions in biology and chemistry. In particular, deep neural networks have gained significant attention, but their widespread adoption in the biomolecular domain has been limited by a lack of either systematic performance benchmarks or a unified toolkit for interacting with molecular data. To address this, we present ATOM3D, a collection of both novel and existing benchmark datasets spanning several key classes of biomolecules. We implement several classes of three-dimensional molecular learning methods for each of these tasks and show that they consistently improve performance relative to methods based on one- and two-dimensional representations. The specific choice of architecture proves to be critical for performance, with three-dimensional convolutional networks excelling at tasks involving complex geometries, graph networks performing well on systems requiring detailed positional information, and the more recently developed equivariant networks showing significant promise. Our results indicate that many molecular problems stand to gain from three-dimensional molecular learning, and that there is potential for improvement on many tasks which remain underexplored. To lower the barrier to entry and facilitate further developments in the field, we also provide a comprehensive suite of tools for dataset processing, model training, and evaluation in our open-source atom3d Python package. All datasets are available for download from https://www.atom3d.ai .

  • 13 authors
·
Dec 7, 2020

Reflections from the 2024 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry

Here, we present the outcomes from the second Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry, which engaged participants across global hybrid locations, resulting in 34 team submissions. The submissions spanned seven key application areas and demonstrated the diverse utility of LLMs for applications in (1) molecular and material property prediction; (2) molecular and material design; (3) automation and novel interfaces; (4) scientific communication and education; (5) research data management and automation; (6) hypothesis generation and evaluation; and (7) knowledge extraction and reasoning from scientific literature. Each team submission is presented in a summary table with links to the code and as brief papers in the appendix. Beyond team results, we discuss the hackathon event and its hybrid format, which included physical hubs in Toronto, Montreal, San Francisco, Berlin, Lausanne, and Tokyo, alongside a global online hub to enable local and virtual collaboration. Overall, the event highlighted significant improvements in LLM capabilities since the previous year's hackathon, suggesting continued expansion of LLMs for applications in materials science and chemistry research. These outcomes demonstrate the dual utility of LLMs as both multipurpose models for diverse machine learning tasks and platforms for rapid prototyping custom applications in scientific research.

  • 141 authors
·
Nov 20, 2024 2