CoryKornowicz

CoryKornowicz / 2D-SCS-Testing.ipynb

Created February 7, 2022 03:39

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CoryKornowicz / KdtodG.py

Last active May 7, 2023 12:39

Kd to deltaG. For comparing Binding Affinity to expected calculated Kd

	import math

	# deltaG = -RT*ln(Kd)

	def Kd_to_dG(Kd):
	Kd = float(Kd)
	# R T
	dG = -0.0019872036298math.log(Kd)
	print('{} Kcal/mol'.format(round(dG, 2)))

CoryKornowicz / neb.py

Created March 30, 2022 21:23 — forked from rmcgibbo/neb.py

Nudged Elastic Band in Python

	from __future__ import division
	import numpy as np
	import IPython as ip
	import matplotlib.pyplot as pp
	import warnings
	from collections import namedtuple
	import scipy.optimize

	#symbolic algebra
	import theano

CoryKornowicz / main.py

Created December 2, 2025 10:43

MLX - Intelligent Matrix Exponentiation

	import mlx.core as mx
	import mlx.nn as nn
	import mlx.optimizers as optim
	from mlx.data.datasets import load_mnist

	@mx.compile
	def matrix_exp(M):
	"""
	Compute matrix exponential using scaling and squaring with Padé approximation.
	This implements a simplified version suitable for small matrices.