Automatic Differentiation Multipole Moment Molecular Forcefield
On a single gpu, using waterbox_31ang.pdb example from MPIDplugin which contains 2988 atoms, reciprocal space energy and force calculation (by value_and_grad) takes
105 ms ± 359 µs per loop (mean ± std. dev. of 7 runs, 10 loops each)
self energy is expectedly negligible.
142 µs ± 3.93 µs per loop (mean ± std. dev. of 7 runs, 10000 loops each)
Optimal Model Design for Reinforcement Learning This repository contains JAX code for the paper Control-Oriented Model-Based Reinforcement Learning wi
ShapeGlot: Learning Language for Shape Differentiation Created by Panos Achlioptas, Judy Fan, Robert X.D. Hawkins, Noah D. Goodman, Leonidas J. Guibas
auto-self-checker 자동으로 자가진단 해주는 프로그램(python 필요) 중요 이 프로그램이 실행될때에는 절대로 마우스포인터를 움직이거나 키보드를 건드리면 안된다(화면인식, 마우스포인터로 직접 클릭) 사용법 프로그램을 구동할 폴더 내의 cmd창에서 pip
This is a Pytorch implementation of the paper: Self-Supervised Graph Transformer on Large-Scale Molecular Data.
Differentiable molecular simulation of proteins with a coarse-grained potential This repository contains the learned potential, simulation scripts and
Few-shot Graph Learning for Molecular Property Prediction Introduction This is the source code and dataset for the following paper: Few-shot Graph Lea
SkipGNN: Predicting Molecular Interactions with Skip-Graph Networks Molecular interaction networks are powerful resources for the discovery. While dee
MolRep: A Deep Representation Learning Library for Molecular Property Prediction Summary MolRep is a Python package for fairly measuring algorithmic p
[PDF] | [Slides] The official implementation of Learning Gradient Fields for Molecular Conformation Generation (ICML 2021 Long talk) Installation Inst
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generate_construct_local_frame which generates a jax function, ready for jit optimisation, to construct local frame matrices.rot_global2local, rot_local2global in jax code.ADMPForce.compile_reci_space_energy_and_force(): must be run before running calc_reci_space_energy_and_force to assemble the necessary components which make up pme_reciprocal.Currently there are unused lmax, muid in pme_real calculation. Can they be removed?
We can instruct ADMPForce to generate functions based on lmax, so that the functions themselves need not use lmax as a parameter.
Molecular Sets (MOSES): A benchmarking platform for molecular generation models Deep generative models are rapidly becoming popular for the discovery
GTN: Automatic Differentiation with WFSTs Quickstart | Installation | Documentation What is GTN? GTN is a framework for automatic differentiation with
Aircraft design optimization made fast through modern automatic differentiation. Plug-and-play analysis tools for aerodynamics, propulsion, structures, trajectory design, and much more.
In the light of feature distributions: Moment matching for Neural Style Transfer (CVPR 2021) This repository provides code to recreate results present
Moment-DETR QVHighlights: Detecting Moments and Highlights in Videos via Natural Language Queries Jie Lei, Tamara L. Berg, Mohit Bansal For dataset de
CONQUER: Contexutal Query-aware Ranking for Video Corpus Moment Retreival PyTorch implementation of CONQUER: Contexutal Query-aware Ranking for Video
Unified Multi-modal Transformers This repository maintains the official implementation of the paper UMT: Unified Multi-modal Transformers for Joint Vi
============================================================================================================ `MILA will stop developing Theano <https:
============================================================================================================ `MILA will stop developing Theano <https:
============================================================================================================ `MILA will stop developing Theano <https:
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