DenoiseVAE: Learning Molecule-Adaptive Noise Distributions for Denoising-based 3D Molecular Pre-training
Summary of Liu et al.'s ICLR 2025 paper introducing DenoiseVAE, a novel pre-training framework that learns …
Paper Summaries
Computational chemistry (11)
View All →Location of Saddle Points and Minimum Energy Paths by a Constrained Simplex Optimization Procedure
Summary of Müller and Brown's 1979 paper introducing a novel gradient-free method based on constrained simplex …
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 …
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 …
Deep learning (2)
A Contrastive Learning Approach for Training Variational Autoencoder Priors
Summary of Dai et al.'s NeurIPS 2021 paper introducing Noise Contrastive Priors (NCPs), a novel method using noise …
3D Steerable CNNs: Learning Rotationally Equivariant Features in Volumetric Data
Summary of Weiler et al.'s 3D Steerable CNNs paper from NeurIPS 2018, which introduces SE(3)-equivariant convolutional …
Foundational (5)
View All →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 …
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 …
Communication in the Presence of Noise
Summary of Claude Shannon's 1949 paper that establishes the mathematical foundations of information theory, introducing …
The Number of Isomeric Hydrocarbons of the Methane Series
Summary of Henze and Blair's seminal 1931 JACS paper introducing a recursive method for calculating the number of …