The Dark Side of the Forces: Assessing Non-Conservative Force Models for Atomistic Machine Learning
Summary of Bigi et al.'s 2025 paper that critically evaluates the trend of using non-conservative force models in atomistic machine learning, …
Big-Idea
8 posts tagged with big-idea.
Efficient and Scalable Density Functional Theory Hamiltonian Prediction through Adaptive Sparsity
Summary of Luo et al.'s 2025 paper introducing SPHNet, an SE(3)-equivariant network that uses adaptive sparsity to dramatically improve the efficiency …
Learning Smooth and Expressive Interatomic Potentials for Physical Property Prediction
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 …
Beyond Atoms: Enhancing Molecular Pretrained Representations with 3D Space Modeling
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 …
Levinthal's Paradox and the Kinetic Pathway of Protein Folding
Summary of Cyrus Levinthal's 1969 talk that introduced the famous paradox of protein folding, arguing that the astronomical search space of …
Various Techniques Used in Connection With Random Digits
Summary of John von Neumann's 1951 paper (transcribed by G. E. Forsythe) that lays the conceptual groundwork for modern pseudo-random number …
Correlations in the Motion of Atoms in Liquid Argon
Summary of Aneesur Rahman's 1964 paper that effectively founded the field of molecular dynamics simulation by demonstrating its power to reveal the …
Communication in the Presence of Noise
Summary of Claude Shannon's 1949 paper that establishes the mathematical foundations of information theory, introducing the concepts of channel …