12 posts tagged with Paper Summaries.
Summary of Liu et al.'s ICLR 2025 paper introducing DenoiseVAE, a novel pre-training framework that learns molecule-adaptive and atom-specific noise …
Summary of Müller and Brown's 1979 paper introducing a novel gradient-free method based on constrained simplex optimization for locating transition …
Summary of Bigi et al.'s 2025 paper that critically evaluates the trend of using non-conservative force models in atomistic machine learning, …
Summary of Luo et al.'s 2025 paper introducing SPHNet, an SE(3)-equivariant network that uses adaptive sparsity to dramatically improve the efficiency …
Summary of Fu et al.'s 2025 paper that bridges the gap between test-set accuracy and downstream task performance for MLIPs by proposing energy …
Summary of Lu et al.'s 2025 paper introducing SpaceFormer, a Transformer-based framework that models the entire 3D space around a molecule—not just …
Summary of Daw and Baskes's 1984 paper that introduces the Embedded-Atom Method (EAM), a semi-empirical, many-body potential that became a cornerstone …
Summary of Cyrus Levinthal's 1969 talk that introduced the famous paradox of protein folding, arguing that the astronomical search space of …
Summary of Torrie and Valleau's 1977 paper that introduces Umbrella Sampling, a powerful and general importance sampling technique for overcoming the …
Summary of John von Neumann's 1951 paper (transcribed by G. E. Forsythe) that lays the conceptual groundwork for modern pseudo-random number …
Summary of Aneesur Rahman's 1964 paper that effectively founded the field of molecular dynamics simulation by demonstrating its power to reveal the …
Summary of Claude Shannon's 1949 paper that establishes the mathematical foundations of information theory, introducing the concepts of channel …