Ravi Patel

Ravi Patel, Cosmin Safta, Reese E. Jones

Composite materials with different microstructural material symmetries are common in engineering applications where grain structure, alloying and particle/fiber packing are optimized via controlled manufacturing. In fact these microstructural tunings can be done throughout a part to achieve functional gradation and optimization at a structural level. To predict the performance of particular microstructural configuration and thereby overall performance, constitutive models of materials with microstructure are needed. In this work we provide neural network architectures that provide effective homogenization models of materials with anisotropic components. These models satisfy equivariance and material symmetry principles inherently through a combination of equivariant and tensor basis operations. We demonstrate them on datasets of stochastic volume elements with different textures and phases where the material undergoes elastic and plastic deformation, and show that the these network architectures provide significant performance improvements.

Ravi Patel, Angus Brayne, Rogier Hintzen et al.

Language models hold incredible promise for enabling scientific discovery by synthesizing massive research corpora. Many complex scientific research questions have multiple plausible answers, each supported by evidence of varying strength. However, existing language models lack the capability to quantitatively and faithfully compare answer plausibility in terms of supporting evidence. To address this, we introduce Retrieve to Explain (R2E), a retrieval-based model that scores and ranks all possible answers to a research question based on evidence retrieved from a document corpus. The architecture represents each answer only in terms of its supporting evidence, with the answer itself masked. This allows us to extend feature attribution methods such as Shapley values, to transparently attribute answer scores to supporting evidence at inference time. The architecture also allows incorporation of new evidence without retraining, including non-textual data modalities templated into natural language. We developed R2E for the challenging scientific discovery task of drug target identification, a human-in-the-loop process where failures are extremely costly and explainability paramount. When predicting whether drug targets will subsequently be confirmed as efficacious in clinical trials, R2E not only matches non-explainable literature-based models but also surpasses a genetics-based target identification approach used throughout the pharmaceutical industry.