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cs.LG2026★ 1 cited
MATRIX: A Multimodal Benchmark and Post-Training Framework for Materials Science
Delia McGrath, Curtis Chong, Rohil Kulkarni +2
Scientific reasoning in materials science requires integrating multimodal experimental evidence with underlying physical theory. Existing benchmarks make it difficult to assess whe…
cs.LG2024
AdsorbDiff: Adsorbate Placement via Conditional Denoising Diffusion
Adeesh Kolluru, John R Kitchin
Determining the optimal configuration of adsorbates on a slab (adslab) is pivotal in the exploration of novel catalysts across diverse applications. Traditionally, the quest for th…
cs.LG2024
From Molecules to Materials: Pre-training Large Generalizable Models for Atomic Property Prediction
Nima Shoghi, Adeesh Kolluru, John R. Kitchin +3
Foundation models have been transformational in machine learning fields such as natural language processing and computer vision. Similar success in atomic property prediction has b…