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Performance Assessment of Universal Machine Learning Interatomic Potentials: Challenges and Directions for Materials’ Surfaces

literature

Status: Open.

#132 In kntkb/technotes;

· kntkb opened on Jul 15, 2024

Antibody design using deep learning: from sequence and structure design to affinity maturation

literature

Status: Open.

#131 In kntkb/technotes;

· kntkb opened on Jul 15, 2024

A Review of Large Language Models and Autonomous Agents in Chemistry

literature

Status: Open.

#130 In kntkb/technotes;

· kntkb opened on Jul 7, 2024

Application of Generative Artificial Intelligence in Predicting Membrane Partitioning of Drugs: Combining Denoising Diffusion Probabilistic Models and MD Simulations Reduces the Computational Cost to One-Third

literature

Status: Open.

#129 In kntkb/technotes;

· kntkb opened on Jul 7, 2024

Automated Absolute Binding Free Energy Calculation Workflow for Drug Discovery

literature

Status: Open.

#128 In kntkb/technotes;

· kntkb opened on Jul 5, 2024

An Open Source Graph-Based Weighted Cycle Closure Method for Relative Binding Free Energy Calculations

literature

Status: Open.

#127 In kntkb/technotes;

· kntkb opened on Apr 9, 2024

Attending to Graph Transformers

literature

Status: Open.

#126 In kntkb/technotes;

· kntkb opened on Apr 3, 2024

A Hitchhiker's Guide to Geometric GNNs for 3D Atomic Systems

high priority

literature

Status: Open.

#125 In kntkb/technotes;

· kntkb opened on Apr 1, 2024

A Comparison of Antibody-Antigen Complex Sequence-to-Structure Prediction Methods and their Systematic Biases

literature

Status: Open.

#124 In kntkb/technotes;

· kntkb opened on Mar 28, 2024

Broadening the Scope of Binding Free Energy Calculations Using a Separated Topologies Approach

literature

Status: Open.

#123 In kntkb/technotes;

· kntkb opened on Mar 22, 2024

Generative AI for designing and validating easily synthesizable and structurally novel antibiotics

literature

Status: Open.

#122 In kntkb/technotes;

· kntkb opened on Mar 22, 2024

(ANI-1xnr) Exploring the frontiers of chemistry with a general reactive machine learning potential

Status: Open.

#121 In kntkb/technotes;

· kntkb opened on Mar 22, 2024