From 59183fcad69de81ca578d15c1d0782a4246a55e6 Mon Sep 17 00:00:00 2001 From: Yuanqing Wang Date: Mon, 10 Aug 2020 17:16:33 -0400 Subject: [PATCH 1/6] initial scripts --- .DS_Store | Bin 6148 -> 6148 bytes scripts/.DS_Store | Bin 6148 -> 6148 bytes scripts/is_playground/is_playground.ipynb | 259 ++++++++++++++++++++++ scripts/is_playground/is_playground.py | 154 +++++++++++++ 4 files changed, 413 insertions(+) create mode 100644 scripts/is_playground/is_playground.ipynb create mode 100644 scripts/is_playground/is_playground.py diff --git a/.DS_Store b/.DS_Store index 2d2b63b35364601d13b6a36bdeca6a6fb606c307..386a741689cf65e7d3c7a25733687711b2aa4ec7 100644 GIT binary patch delta 44 zcmZoMXffCj!^U`gax7Z|r&x8hfsTTSiQ(iIY_g2gC$q83GtQW-#{O_KE60C+06G2* A-~a#s delta 96 zcmZoMXffCj!^U`Wax7ber$lwNsimQgg0ZP-t&T#qxw(Okf{C$NZ7nBM8XF_ge gRdr2m-Ao2BU}S{Q4E#_UM$MY6!v1hGJI7ys0FX%(#sB~S diff --git a/scripts/.DS_Store b/scripts/.DS_Store index fbcc4e22246d1e5c93ee16c8af99f028ee5c5340..8562d7392e3436f17d130ee63d0bcc4f8bbedf5e 100644 GIT binary patch delta 260 zcmZoMXfc@J&&a(oU^g=(_hcRx{rF6VVupBz0)`xhM21R+bcP~^e1=knJcbm{oc!dZ zoctsP1_l8jwg%!E|G@yrVqoB9z^OB-ytn|W^Z4XhEDiNy)zt<%3MM9owK@vb=H?)_ zu~}^`Cx^JIp{-{^Ze>+NzDu(=G3j1ZcEA4" + ] + }, + "execution_count": 117, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "g = esp.Graph('CN1C=NC2=C1C(=O)N(C(=O)N2C)C')\n", + "esp.graphs.LegacyForceField('smirnoff99Frosst').parametrize(g)" + ] + }, + { + "cell_type": "code", + "execution_count": 118, + "metadata": {}, + "outputs": [], + "source": [ + "layer = esp.nn.dgl_legacy.gn()\n", + "\n", + "representation = esp.nn.Sequential(\n", + " layer,\n", + " [32, 'tanh', 32, 'tanh', 32, 'tanh'],\n", + ")\n", + "\n", + "readout = esp.nn.readout.janossy.JanossyPooling(\n", + " in_features=32,\n", + " config=[32, 'tanh', 32],\n", + " out_features={\n", + " 1: {'lambs': 98},\n", + " 2: {'lambs': 98},\n", + " 3: {'lambs': 98},\n", + " }\n", + ")\n", + "\n", + "net = torch.nn.Sequential(\n", + " representation,\n", + " readout,\n", + ")" + ] + }, + { + "cell_type": "code", + "execution_count": 139, + "metadata": {}, + "outputs": [], + "source": [ + "def f(x, idx):\n", + " print(idx)\n", + " if idx == 0:\n", + " return (x ** 2).sum(dim=(0, 2))\n", + " \n", + " if idx == 99:\n", + " g.nodes['n1'].data['xyz'] = x\n", + " esp.mm.geometry.geometry_in_graph(g.heterograph)\n", + " esp.mm.energy.energy_in_graph(g.heterograph, suffix='_ref')\n", + " # print(g.nodes['n2'].data['u'].sum(dim=0) + g.nodes['n3'].data['u'].sum(dim=0))\n", + " return g.nodes['n2'].data['u_ref'].sum(dim=0) + g.nodes['n3'].data['u_ref'].sum(dim=0)\n", + "\n", + " g.nodes['n1'].data['xyz'] = x\n", + " esp.mm.geometry.geometry_in_graph(g.heterograph)\n", + " esp.mm.energy.energy_in_graph(g.heterograph, suffix='_ref')\n", + "\n", + " g.heterograph.apply_nodes(\n", + " lambda node: {'u': node.data['u_ref'] * node.data['lambs'][:, idx-1][:, None]},\n", + " ntype='n2'\n", + " )\n", + "\n", + " g.heterograph.apply_nodes(\n", + " lambda node: {'u': node.data['u_ref'] * node.data['lambs'][:, idx-1][:, None]},\n", + " ntype='n3'\n", + " )\n", + "\n", + " return g.nodes['n2'].data['u'].sum(dim=0) + g.nodes['n3'].data['u'].sum(dim=0)\n", + "\n" + ] + }, + { + "cell_type": "code", + "execution_count": 140, + "metadata": {}, + "outputs": [], + "source": [ + "def loss():\n", + " x = torch.autograd.Variable(\n", + " torch.randn(\n", + " g.heterograph.number_of_nodes('n1'),\n", + " 128,\n", + " 3\n", + " )\n", + " )\n", + " \n", + " sampler = EulerIntegrator([x], 1e-1)\n", + " \n", + " works = 0.0\n", + " \n", + " net(g.heterograph)\n", + " \n", + " for idx in range(1, 100):\n", + " sampler.zero_grad()\n", + " energy_old = f(x, idx-1)\n", + " energy_new = f(x, idx)\n", + " energy_new.sum().backward(create_graph=True)\n", + " sampler.step()\n", + " works += energy_new - energy_old\n", + " \n", + " return works.sum()" + ] + }, + { + "cell_type": "code", + "execution_count": 141, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "0\n", + "1\n", + "tensor([[ 709707.7500, 3805.9199, 658478.2500, ..., 335658.2188,\n", + " 681080.6875, 192345.3750],\n", + " [1018925.6250, 51208.1445, 1313795.3750, ..., 782763.0625,\n", + " 1575860.1250, 543240.8750],\n", + " [ 432784.1875, 801808.5000, 391964.7188, ..., 770952.0000,\n", + " 2046580.1250, 552945.6250],\n", + " ...,\n", + " [ 127663.2109, 742017.0625, 368660.5312, ..., 199511.4531,\n", + " 560054.8125, 326705.6250],\n", + " [ 911328.3125, 228173.2031, 213122.7031, ..., 226198.8594,\n", + " 984178.0000, 469045.9062],\n", + " [ 61863.3789, 122914.6719, 231935.2031, ..., 50718.9570,\n", + " 211587.3438, 415364.3750]])\n", + "tensor([[174048.3438, 933.3618, 161484.8594, ..., 82316.6406,\n", + " 167027.8594, 47170.6758],\n", + " [269137.5000, 13526.0439, 347023.9688, ..., 206757.8750,\n", + " 416245.3750, 143490.8438],\n", + " [109341.5000, 202574.2812, 99028.6016, ..., 194778.4844,\n", + " 517061.7500, 139699.8906],\n", + " ...,\n", + " [ 25799.6250, 149955.2031, 74503.0859, ..., 40319.5312,\n", + " 113182.2109, 66024.3672],\n", + " [184171.5000, 46111.8125, 43070.2383, ..., 45712.8164,\n", + " 198893.7812, 94790.0859],\n", + " [ 12502.0498, 24839.9844, 46872.0859, ..., 10249.8594,\n", + " 42759.9609, 83941.5234]], grad_fn=)\n" + ] + }, + { + "ename": "NameError", + "evalue": "name 'fuck' is not defined", + "output_type": "error", + "traceback": [ + "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m", + "\u001b[0;31mNameError\u001b[0m Traceback (most recent call last)", + "\u001b[0;32m\u001b[0m in \u001b[0;36m\u001b[0;34m\u001b[0m\n\u001b[1;32m 2\u001b[0m \u001b[0;32mfor\u001b[0m \u001b[0m_\u001b[0m \u001b[0;32min\u001b[0m \u001b[0mrange\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;36m1000\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 3\u001b[0m \u001b[0moptimizer\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mzero_grad\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m----> 4\u001b[0;31m \u001b[0m_loss\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mloss\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m 5\u001b[0m \u001b[0m_loss\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mbackward\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 6\u001b[0m \u001b[0mprint\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0m_loss\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n", + "\u001b[0;32m\u001b[0m in \u001b[0;36mloss\u001b[0;34m()\u001b[0m\n\u001b[1;32m 17\u001b[0m \u001b[0msampler\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mzero_grad\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 18\u001b[0m \u001b[0menergy_old\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mf\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mx\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0midx\u001b[0m\u001b[0;34m-\u001b[0m\u001b[0;36m1\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m---> 19\u001b[0;31m \u001b[0menergy_new\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mf\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mx\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0midx\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m 20\u001b[0m \u001b[0menergy_new\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0msum\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mbackward\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mcreate_graph\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0;32mTrue\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 21\u001b[0m \u001b[0msampler\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mstep\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n", + "\u001b[0;32m\u001b[0m in \u001b[0;36mf\u001b[0;34m(x, idx)\u001b[0m\n\u001b[1;32m 27\u001b[0m \u001b[0mprint\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mg\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mnodes\u001b[0m\u001b[0;34m[\u001b[0m\u001b[0;34m'n2'\u001b[0m\u001b[0;34m]\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mdata\u001b[0m\u001b[0;34m[\u001b[0m\u001b[0;34m'u_ref'\u001b[0m\u001b[0;34m]\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 28\u001b[0m \u001b[0mprint\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mg\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mnodes\u001b[0m\u001b[0;34m[\u001b[0m\u001b[0;34m'n2'\u001b[0m\u001b[0;34m]\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mdata\u001b[0m\u001b[0;34m[\u001b[0m\u001b[0;34m'u'\u001b[0m\u001b[0;34m]\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m---> 29\u001b[0;31m \u001b[0mfuck\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m 30\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 31\u001b[0m \u001b[0;32mreturn\u001b[0m \u001b[0mg\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mnodes\u001b[0m\u001b[0;34m[\u001b[0m\u001b[0;34m'n2'\u001b[0m\u001b[0;34m]\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mdata\u001b[0m\u001b[0;34m[\u001b[0m\u001b[0;34m'u'\u001b[0m\u001b[0;34m]\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0msum\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mdim\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0;36m0\u001b[0m\u001b[0;34m)\u001b[0m \u001b[0;34m+\u001b[0m \u001b[0mg\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mnodes\u001b[0m\u001b[0;34m[\u001b[0m\u001b[0;34m'n3'\u001b[0m\u001b[0;34m]\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mdata\u001b[0m\u001b[0;34m[\u001b[0m\u001b[0;34m'u'\u001b[0m\u001b[0;34m]\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0msum\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mdim\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0;36m0\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n", + "\u001b[0;31mNameError\u001b[0m: name 'fuck' is not defined" + ] + } + ], + "source": [ + "optimizer = torch.optim.Adam(net.parameters(), 1e-5)\n", + "for _ in range(1000):\n", + " optimizer.zero_grad()\n", + " _loss = loss()\n", + " _loss.backward()\n", + " print(_loss)\n", + " optimizer.step()" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.7.6" + } + }, + "nbformat": 4, + "nbformat_minor": 4 +} diff --git a/scripts/is_playground/is_playground.py b/scripts/is_playground/is_playground.py new file mode 100644 index 00000000..2fc27b02 --- /dev/null +++ b/scripts/is_playground/is_playground.py @@ -0,0 +1,154 @@ +#!/usr/bin/env python +# coding: utf-8 + +# In[14]: + + +import torch +import espaloma as esp + + +# In[116]: + + +class EulerIntegrator(torch.optim.Optimizer): + def __init__(self, params, lr=1e-3, m=0.1): + defaults = dict( + lr=lr, + m=m, + ) + super(EulerIntegrator, self).__init__(params, defaults) + + @torch.no_grad() + def step(self, closure=None): + loss = None + if closure is not None: + with torch.enable_grad(): + loss = closure() + + for group in self.param_groups: + for q in group['params']: + if q.grad is None: + continue + + state = self.state[q] + if len(state) == 0: + state['p'] = torch.zeros_like(q) + + state['p'].add_(q.grad, alpha=-group['lr']*group['m']) + q.add_(state['p'], alpha=group['lr']) + + return loss + + +# In[117]: + + +g = esp.Graph('CN1C=NC2=C1C(=O)N(C(=O)N2C)C') +esp.graphs.LegacyForceField('smirnoff99Frosst').parametrize(g) + + +# In[118]: + + +layer = esp.nn.dgl_legacy.gn() + +representation = esp.nn.Sequential( + layer, + [32, 'tanh', 32, 'tanh', 32, 'tanh'], +) + +readout = esp.nn.readout.janossy.JanossyPooling( + in_features=32, + config=[32, 'tanh', 32], + out_features={ + 1: {'lambs': 98}, + 2: {'lambs': 98}, + 3: {'lambs': 98}, + } +) + +net = torch.nn.Sequential( + representation, + readout, +) + + +# In[139]: + + +def f(x, idx): + print(idx) + if idx == 0: + return (x ** 2).sum(dim=(0, 2)) + + if idx == 99: + g.nodes['n1'].data['xyz'] = x + esp.mm.geometry.geometry_in_graph(g.heterograph) + esp.mm.energy.energy_in_graph(g.heterograph, suffix='_ref') + # print(g.nodes['n2'].data['u'].sum(dim=0) + g.nodes['n3'].data['u'].sum(dim=0)) + return g.nodes['n2'].data['u_ref'].sum(dim=0) + g.nodes['n3'].data['u_ref'].sum(dim=0) + + g.nodes['n1'].data['xyz'] = x + esp.mm.geometry.geometry_in_graph(g.heterograph) + esp.mm.energy.energy_in_graph(g.heterograph, suffix='_ref') + + g.heterograph.apply_nodes( + lambda node: {'u': node.data['u_ref'] * node.data['lambs'][:, idx-1][:, None]}, + ntype='n2' + ) + + g.heterograph.apply_nodes( + lambda node: {'u': node.data['u_ref'] * node.data['lambs'][:, idx-1][:, None]}, + ntype='n3' + ) + + return g.nodes['n2'].data['u'].sum(dim=0) + g.nodes['n3'].data['u'].sum(dim=0) + + +# In[140]: + + +def loss(): + x = torch.autograd.Variable( + torch.randn( + g.heterograph.number_of_nodes('n1'), + 128, + 3 + ) + ) + + sampler = EulerIntegrator([x], 1e-1) + + works = 0.0 + + net(g.heterograph) + + for idx in range(1, 100): + sampler.zero_grad() + energy_old = f(x, idx-1) + energy_new = f(x, idx) + energy_new.sum().backward(create_graph=True) + sampler.step() + works += energy_new - energy_old + + return works.sum() + + +# In[141]: + + +optimizer = torch.optim.Adam(net.parameters(), 1e-5) +for _ in range(1000): + optimizer.zero_grad() + _loss = loss() + _loss.backward() + print(_loss) + optimizer.step() + + +# In[ ]: + + + + From d41bb7ca76c10417ef6989f93f75c5b2000d1227 Mon Sep 17 00:00:00 2001 From: yuanqing-wang Date: Tue, 11 Aug 2020 01:12:37 -0400 Subject: [PATCH 2/6] is scripts --- scripts/force/train_bonded_force.py | 9 ++++++++- scripts/is_playground/is_playground.py | 9 ++++----- 2 files changed, 12 insertions(+), 6 deletions(-) diff --git a/scripts/force/train_bonded_force.py b/scripts/force/train_bonded_force.py index 447744d5..22e7477e 100644 --- a/scripts/force/train_bonded_force.py +++ b/scripts/force/train_bonded_force.py @@ -68,7 +68,14 @@ def run(args): base_metric=torch.nn.L1Loss(), between=['u', 'u_ref'], level='g' - ) + ), + + esp.metrics.GraphMetric( + base_metric=torch.nn.L1Loss(), + between=['u', 'u_ref'], + level='g' + ), + ] metrics_te = [ diff --git a/scripts/is_playground/is_playground.py b/scripts/is_playground/is_playground.py index 2fc27b02..b9a21ef2 100644 --- a/scripts/is_playground/is_playground.py +++ b/scripts/is_playground/is_playground.py @@ -19,7 +19,7 @@ def __init__(self, params, lr=1e-3, m=0.1): ) super(EulerIntegrator, self).__init__(params, defaults) - @torch.no_grad() + # @torch.no_grad() def step(self, closure=None): loss = None if closure is not None: @@ -35,8 +35,8 @@ def step(self, closure=None): if len(state) == 0: state['p'] = torch.zeros_like(q) - state['p'].add_(q.grad, alpha=-group['lr']*group['m']) - q.add_(state['p'], alpha=group['lr']) + state['p'].add(q.grad, alpha=-group['lr']*group['m']) + q.add(state['p'], alpha=group['lr']) return loss @@ -78,7 +78,6 @@ def step(self, closure=None): def f(x, idx): - print(idx) if idx == 0: return (x ** 2).sum(dim=(0, 2)) @@ -110,7 +109,7 @@ def f(x, idx): def loss(): - x = torch.autograd.Variable( + x = torch.nn.Parameter( torch.randn( g.heterograph.number_of_nodes('n1'), 128, From e9e0aee612c49976fefd9635a7ef0aedbc2a259e Mon Sep 17 00:00:00 2001 From: Yuanqing Wang Date: Tue, 11 Aug 2020 15:04:05 -0400 Subject: [PATCH 3/6] is scripts --- scripts/is_playground/is_playground.ipynb | 228 +++++++++++++++------- scripts/is_playground/is_playground.py | 106 ++++++++-- 2 files changed, 247 insertions(+), 87 deletions(-) diff --git a/scripts/is_playground/is_playground.ipynb b/scripts/is_playground/is_playground.ipynb index 7e4bd81a..4b86a3b1 100644 --- a/scripts/is_playground/is_playground.ipynb +++ b/scripts/is_playground/is_playground.ipynb @@ -2,17 +2,17 @@ "cells": [ { "cell_type": "code", - "execution_count": 14, + "execution_count": 128, "metadata": {}, "outputs": [], "source": [ "import torch\n", - "import espaloma as esp\n" + "import espaloma as esp" ] }, { "cell_type": "code", - "execution_count": 116, + "execution_count": 145, "metadata": {}, "outputs": [], "source": [ @@ -24,7 +24,7 @@ " )\n", " super(EulerIntegrator, self).__init__(params, defaults)\n", " \n", - " @torch.no_grad()\n", + " # @torch.no_grad()\n", " def step(self, closure=None):\n", " loss = None\n", " if closure is not None:\n", @@ -40,36 +40,95 @@ " if len(state) == 0:\n", " state['p'] = torch.zeros_like(q)\n", "\n", - " state['p'].add_(q.grad, alpha=-group['lr']*group['m'])\n", - " q.add_(state['p'], alpha=group['lr'])\n", + " state['p'].add(q.grad, alpha=-group['lr']*group['m'])\n", + " q.add(state['p'], alpha=group['lr'])\n", "\n", " return loss\n" ] }, { "cell_type": "code", - "execution_count": 117, + "execution_count": 146, + "metadata": {}, + "outputs": [], + "source": [ + "class NodeRNN(torch.nn.Module):\n", + " def __init__(self, input_size=32, units=128):\n", + " super(NodeRNN, self).__init__()\n", + " self.rnn = torch.nn.RNN(\n", + " input_size=input_size,\n", + " hidden_size=units,\n", + " batch_first=True,\n", + " bidirectional=True,\n", + " )\n", + " self.d = torch.nn.Linear(\n", + " 2 * units,\n", + " 1\n", + " )\n", + " \n", + " def forward(self, g, windows=48):\n", + " g.apply_nodes(\n", + " lambda node: {'lambs_': self.d(self.rnn(node.data['h'][:, None, :].repeat(1, windows, 1))[0]).squeeze(-1)},\n", + " ntype='n2'\n", + " )\n", + " \n", + " g.apply_nodes(\n", + " lambda node: {'lambs_': self.d(self.rnn(node.data['h'][:, None, :].repeat(1, windows, 1))[0]).squeeze(-1)},\n", + " ntype='n3'\n", + " )\n", + " \n", + " return g\n", + " " + ] + }, + { + "cell_type": "code", + "execution_count": 167, + "metadata": {}, + "outputs": [], + "source": [ + "class LambdaConstraint(torch.nn.Module):\n", + " def __init__(self):\n", + " super(LambdaConstraint, self).__init__()\n", + " \n", + " def forward(self, g):\n", + " g.apply_nodes(\n", + " lambda node: {'lambs': node.data['lambs_'].softmax(dim=-1).cumsum(dim=-1)},\n", + " ntype='n2'\n", + " )\n", + " \n", + " g.apply_nodes(\n", + " lambda node: {'lambs': node.data['lambs_'].softmax(dim=-1).cumsum(dim=-1)},\n", + " ntype='n3'\n", + " )\n", + " \n", + " return g" + ] + }, + { + "cell_type": "code", + "execution_count": 168, "metadata": {}, "outputs": [ { "data": { "text/plain": [ - "" + "" ] }, - "execution_count": 117, + "execution_count": 168, "metadata": {}, "output_type": "execute_result" } ], "source": [ "g = esp.Graph('CN1C=NC2=C1C(=O)N(C(=O)N2C)C')\n", - "esp.graphs.LegacyForceField('smirnoff99Frosst').parametrize(g)" + "esp.graphs.LegacyForceField('smirnoff99Frosst').parametrize(g)\n" ] }, { "cell_type": "code", - "execution_count": 118, + "execution_count": 169, "metadata": {}, "outputs": [], "source": [ @@ -84,35 +143,40 @@ " in_features=32,\n", " config=[32, 'tanh', 32],\n", " out_features={\n", - " 1: {'lambs': 98},\n", - " 2: {'lambs': 98},\n", - " 3: {'lambs': 98},\n", + " 1: {'h': 32},\n", + " 2: {'h': 32},\n", + " 3: {'h': 32},\n", " }\n", ")\n", "\n", + "node_rnn = NodeRNN()\n", + "\n", + "lambda_constraint = LambdaConstraint()\n", + "\n", "net = torch.nn.Sequential(\n", " representation,\n", " readout,\n", + " node_rnn,\n", + " lambda_constraint,\n", ")" ] }, { "cell_type": "code", - "execution_count": 139, + "execution_count": 170, "metadata": {}, "outputs": [], "source": [ "def f(x, idx):\n", - " print(idx)\n", " if idx == 0:\n", " return (x ** 2).sum(dim=(0, 2))\n", " \n", - " if idx == 99:\n", + " if idx == 49:\n", " g.nodes['n1'].data['xyz'] = x\n", " esp.mm.geometry.geometry_in_graph(g.heterograph)\n", " esp.mm.energy.energy_in_graph(g.heterograph, suffix='_ref')\n", " # print(g.nodes['n2'].data['u'].sum(dim=0) + g.nodes['n3'].data['u'].sum(dim=0))\n", - " return g.nodes['n2'].data['u_ref'].sum(dim=0) + g.nodes['n3'].data['u_ref'].sum(dim=0)\n", + " return 1e-10 * (g.nodes['n2'].data['u_ref'].sum(dim=0) + g.nodes['n3'].data['u_ref'].sum(dim=0))\n", "\n", " g.nodes['n1'].data['xyz'] = x\n", " esp.mm.geometry.geometry_in_graph(g.heterograph)\n", @@ -128,18 +192,18 @@ " ntype='n3'\n", " )\n", "\n", - " return g.nodes['n2'].data['u'].sum(dim=0) + g.nodes['n3'].data['u'].sum(dim=0)\n", + " return 1e-10 * (g.nodes['n2'].data['u'].sum(dim=0) + g.nodes['n3'].data['u'].sum(dim=0))\n", "\n" ] }, { "cell_type": "code", - "execution_count": 140, + "execution_count": 171, "metadata": {}, "outputs": [], "source": [ "def loss():\n", - " x = torch.autograd.Variable(\n", + " x = torch.nn.Parameter(\n", " torch.randn(\n", " g.heterograph.number_of_nodes('n1'),\n", " 128,\n", @@ -153,7 +217,7 @@ " \n", " net(g.heterograph)\n", " \n", - " for idx in range(1, 100):\n", + " for idx in range(1, 50):\n", " sampler.zero_grad()\n", " energy_old = f(x, idx-1)\n", " energy_new = f(x, idx)\n", @@ -161,72 +225,102 @@ " sampler.step()\n", " works += energy_new - energy_old\n", " \n", - " return works.sum()" + " return works.sum()\n" ] }, { "cell_type": "code", - "execution_count": 141, - "metadata": {}, + "execution_count": 171, + "metadata": { + "scrolled": true + }, "outputs": [ { - "name": "stdout", - "output_type": "stream", - "text": [ - "0\n", - "1\n", - "tensor([[ 709707.7500, 3805.9199, 658478.2500, ..., 335658.2188,\n", - " 681080.6875, 192345.3750],\n", - " [1018925.6250, 51208.1445, 1313795.3750, ..., 782763.0625,\n", - " 1575860.1250, 543240.8750],\n", - " [ 432784.1875, 801808.5000, 391964.7188, ..., 770952.0000,\n", - " 2046580.1250, 552945.6250],\n", - " ...,\n", - " [ 127663.2109, 742017.0625, 368660.5312, ..., 199511.4531,\n", - " 560054.8125, 326705.6250],\n", - " [ 911328.3125, 228173.2031, 213122.7031, ..., 226198.8594,\n", - " 984178.0000, 469045.9062],\n", - " [ 61863.3789, 122914.6719, 231935.2031, ..., 50718.9570,\n", - " 211587.3438, 415364.3750]])\n", - "tensor([[174048.3438, 933.3618, 161484.8594, ..., 82316.6406,\n", - " 167027.8594, 47170.6758],\n", - " [269137.5000, 13526.0439, 347023.9688, ..., 206757.8750,\n", - " 416245.3750, 143490.8438],\n", - " [109341.5000, 202574.2812, 99028.6016, ..., 194778.4844,\n", - " 517061.7500, 139699.8906],\n", - " ...,\n", - " [ 25799.6250, 149955.2031, 74503.0859, ..., 40319.5312,\n", - " 113182.2109, 66024.3672],\n", - " [184171.5000, 46111.8125, 43070.2383, ..., 45712.8164,\n", - " 198893.7812, 94790.0859],\n", - " [ 12502.0498, 24839.9844, 46872.0859, ..., 10249.8594,\n", - " 42759.9609, 83941.5234]], grad_fn=)\n" - ] - }, - { - "ename": "NameError", - "evalue": "name 'fuck' is not defined", + "ename": "KeyboardInterrupt", + "evalue": "", "output_type": "error", "traceback": [ "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m", - "\u001b[0;31mNameError\u001b[0m Traceback (most recent call last)", - "\u001b[0;32m\u001b[0m in \u001b[0;36m\u001b[0;34m\u001b[0m\n\u001b[1;32m 2\u001b[0m \u001b[0;32mfor\u001b[0m \u001b[0m_\u001b[0m \u001b[0;32min\u001b[0m \u001b[0mrange\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;36m1000\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 3\u001b[0m \u001b[0moptimizer\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mzero_grad\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m----> 4\u001b[0;31m \u001b[0m_loss\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mloss\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m 5\u001b[0m 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filename, tb_offset, exception_only, running_compiled_code)\u001b[0m\n\u001b[1;32m 2043\u001b[0m \u001b[0;31m# in the engines. This should return a list of strings.\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m-> 2044\u001b[0;31m \u001b[0mstb\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mvalue\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0m_render_traceback_\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m 2045\u001b[0m \u001b[0;32mexcept\u001b[0m \u001b[0mException\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n", + "\u001b[0;31mAttributeError\u001b[0m: 'KeyboardInterrupt' object has no attribute '_render_traceback_'", + "\nDuring handling of the above exception, another exception occurred:\n", + "\u001b[0;31mKeyboardInterrupt\u001b[0m Traceback (most recent call last)", + "\u001b[0;32m~/anaconda3/envs/pinot/lib/python3.7/site-packages/IPython/core/interactiveshell.py\u001b[0m in \u001b[0;36mshowtraceback\u001b[0;34m(self, exc_tuple, filename, tb_offset, exception_only, running_compiled_code)\u001b[0m\n\u001b[1;32m 2046\u001b[0m stb = self.InteractiveTB.structured_traceback(etype,\n\u001b[0;32m-> 2047\u001b[0;31m value, tb, tb_offset=tb_offset)\n\u001b[0m\u001b[1;32m 2048\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n", + "\u001b[0;32m~/anaconda3/envs/pinot/lib/python3.7/site-packages/IPython/core/ultratb.py\u001b[0m in \u001b[0;36mstructured_traceback\u001b[0;34m(self, etype, value, tb, tb_offset, number_of_lines_of_context)\u001b[0m\n\u001b[1;32m 1413\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mtb\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mtb\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m-> 1414\u001b[0;31m return FormattedTB.structured_traceback(\n\u001b[0m\u001b[1;32m 1415\u001b[0m self, etype, value, tb, tb_offset, number_of_lines_of_context)\n", + "\u001b[0;31mKeyboardInterrupt\u001b[0m: ", + "\nDuring handling of the above exception, another exception occurred:\n", + 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3062\u001b[0m has_raised = await self.run_ast_nodes(code_ast.body, cell_name,\n\u001b[0;32m-> 3063\u001b[0;31m interactivity=interactivity, compiler=compiler, result=result)\n\u001b[0m\u001b[1;32m 3064\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 3065\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mlast_execution_succeeded\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0;32mnot\u001b[0m \u001b[0mhas_raised\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n", + "\u001b[0;32m~/anaconda3/envs/pinot/lib/python3.7/site-packages/IPython/core/interactiveshell.py\u001b[0m in \u001b[0;36mrun_ast_nodes\u001b[0;34m(self, nodelist, cell_name, interactivity, compiler, result)\u001b[0m\n\u001b[1;32m 3252\u001b[0m \u001b[0mcode\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mcompiler\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mmod\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mcell_name\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mmode\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 3253\u001b[0m \u001b[0masy\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mcompare\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mcode\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m-> 3254\u001b[0;31m \u001b[0;32mif\u001b[0m \u001b[0;34m(\u001b[0m\u001b[0;32mawait\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mrun_code\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mcode\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mresult\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0masync_\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0masy\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m 3255\u001b[0m \u001b[0;32mreturn\u001b[0m \u001b[0;32mTrue\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 3256\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n", + "\u001b[0;31mKeyboardInterrupt\u001b[0m: " ] } ], "source": [ - "optimizer = torch.optim.Adam(net.parameters(), 1e-5)\n", + "optimizer = torch.optim.SGD(net.parameters(), 1e-2, 1e-2)\n", "for _ in range(1000):\n", " optimizer.zero_grad()\n", " _loss = loss()\n", " _loss.backward()\n", " print(_loss)\n", + " print(g.nodes['n2'].data['lambs_'][0].detach())\n", " optimizer.step()" ] }, + { + "cell_type": "code", + "execution_count": 140, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "[]" + ] + }, + "execution_count": 140, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "image/png": 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+ "text/plain": [ + "
" + ] + }, + "metadata": { + "needs_background": "light" + }, + "output_type": "display_data" + } + ], + "source": [ + "from matplotlib import pyplot as plt\n", + "plt.plot(g.nodes['n2'].data['lambs_'][0].detach())\n" + ] + }, { "cell_type": "code", "execution_count": null, diff --git a/scripts/is_playground/is_playground.py b/scripts/is_playground/is_playground.py index 2fc27b02..4ca9aaf3 100644 --- a/scripts/is_playground/is_playground.py +++ b/scripts/is_playground/is_playground.py @@ -1,14 +1,14 @@ #!/usr/bin/env python # coding: utf-8 -# In[14]: +# In[128]: import torch import espaloma as esp -# In[116]: +# In[145]: class EulerIntegrator(torch.optim.Optimizer): @@ -19,7 +19,7 @@ def __init__(self, params, lr=1e-3, m=0.1): ) super(EulerIntegrator, self).__init__(params, defaults) - @torch.no_grad() + # @torch.no_grad() def step(self, closure=None): loss = None if closure is not None: @@ -35,20 +35,73 @@ def step(self, closure=None): if len(state) == 0: state['p'] = torch.zeros_like(q) - state['p'].add_(q.grad, alpha=-group['lr']*group['m']) - q.add_(state['p'], alpha=group['lr']) + state['p'].add(q.grad, alpha=-group['lr']*group['m']) + q.add(state['p'], alpha=group['lr']) return loss -# In[117]: +# In[146]: + + +class NodeRNN(torch.nn.Module): + def __init__(self, input_size=32, units=128): + super(NodeRNN, self).__init__() + self.rnn = torch.nn.RNN( + input_size=input_size, + hidden_size=units, + batch_first=True, + bidirectional=True, + ) + self.d = torch.nn.Linear( + 2 * units, + 1 + ) + + def forward(self, g, windows=48): + g.apply_nodes( + lambda node: {'lambs_': self.d(self.rnn(node.data['h'][:, None, :].repeat(1, windows, 1))[0]).squeeze(-1)}, + ntype='n2' + ) + + g.apply_nodes( + lambda node: {'lambs_': self.d(self.rnn(node.data['h'][:, None, :].repeat(1, windows, 1))[0]).squeeze(-1)}, + ntype='n3' + ) + + return g + + + +# In[167]: + + +class LambdaConstraint(torch.nn.Module): + def __init__(self): + super(LambdaConstraint, self).__init__() + + def forward(self, g): + g.apply_nodes( + lambda node: {'lambs': node.data['lambs_'].softmax(dim=-1).cumsum(dim=-1)}, + ntype='n2' + ) + + g.apply_nodes( + lambda node: {'lambs': node.data['lambs_'].softmax(dim=-1).cumsum(dim=-1)}, + ntype='n3' + ) + + return g + + +# In[168]: g = esp.Graph('CN1C=NC2=C1C(=O)N(C(=O)N2C)C') esp.graphs.LegacyForceField('smirnoff99Frosst').parametrize(g) -# In[118]: +# In[169]: layer = esp.nn.dgl_legacy.gn() @@ -62,32 +115,37 @@ def step(self, closure=None): in_features=32, config=[32, 'tanh', 32], out_features={ - 1: {'lambs': 98}, - 2: {'lambs': 98}, - 3: {'lambs': 98}, + 1: {'h': 32}, + 2: {'h': 32}, + 3: {'h': 32}, } ) +node_rnn = NodeRNN() + +lambda_constraint = LambdaConstraint() + net = torch.nn.Sequential( representation, readout, + node_rnn, + lambda_constraint, ) -# In[139]: +# In[170]: def f(x, idx): - print(idx) if idx == 0: return (x ** 2).sum(dim=(0, 2)) - if idx == 99: + if idx == 49: g.nodes['n1'].data['xyz'] = x esp.mm.geometry.geometry_in_graph(g.heterograph) esp.mm.energy.energy_in_graph(g.heterograph, suffix='_ref') # print(g.nodes['n2'].data['u'].sum(dim=0) + g.nodes['n3'].data['u'].sum(dim=0)) - return g.nodes['n2'].data['u_ref'].sum(dim=0) + g.nodes['n3'].data['u_ref'].sum(dim=0) + return 1e-10 * (g.nodes['n2'].data['u_ref'].sum(dim=0) + g.nodes['n3'].data['u_ref'].sum(dim=0)) g.nodes['n1'].data['xyz'] = x esp.mm.geometry.geometry_in_graph(g.heterograph) @@ -103,14 +161,14 @@ def f(x, idx): ntype='n3' ) - return g.nodes['n2'].data['u'].sum(dim=0) + g.nodes['n3'].data['u'].sum(dim=0) + return 1e-10 * (g.nodes['n2'].data['u'].sum(dim=0) + g.nodes['n3'].data['u'].sum(dim=0)) -# In[140]: +# In[171]: def loss(): - x = torch.autograd.Variable( + x = torch.nn.Parameter( torch.randn( g.heterograph.number_of_nodes('n1'), 128, @@ -124,7 +182,7 @@ def loss(): net(g.heterograph) - for idx in range(1, 100): + for idx in range(1, 50): sampler.zero_grad() energy_old = f(x, idx-1) energy_new = f(x, idx) @@ -135,18 +193,26 @@ def loss(): return works.sum() -# In[141]: +# In[171]: -optimizer = torch.optim.Adam(net.parameters(), 1e-5) +optimizer = torch.optim.SGD(net.parameters(), 1e-2, 1e-2) for _ in range(1000): optimizer.zero_grad() _loss = loss() _loss.backward() print(_loss) + print(g.nodes['n2'].data['lambs_'][0].detach()) optimizer.step() +# In[140]: + + +from matplotlib import pyplot as plt +plt.plot(g.nodes['n2'].data['lambs_'][0].detach()) + + # In[ ]: From 64d0c4cb0d94ff983e2c1a3ee6de0c4bbc3e265e Mon Sep 17 00:00:00 2001 From: yuanqing-wang Date: Thu, 13 Aug 2020 00:42:12 -0400 Subject: [PATCH 4/6] is script --- scripts/is_playground/is_playground.py | 103 ++++++++++++++----------- 1 file changed, 59 insertions(+), 44 deletions(-) diff --git a/scripts/is_playground/is_playground.py b/scripts/is_playground/is_playground.py index 4ca9aaf3..2897617c 100644 --- a/scripts/is_playground/is_playground.py +++ b/scripts/is_playground/is_playground.py @@ -7,38 +7,23 @@ import torch import espaloma as esp - +torch.autograd.set_detect_anomaly(True) # In[145]: +def euler_method(qs, ps, lr=1e-3): + q = qs[-1] + p = ps[-1] -class EulerIntegrator(torch.optim.Optimizer): - def __init__(self, params, lr=1e-3, m=0.1): - defaults = dict( - lr=lr, - m=m, - ) - super(EulerIntegrator, self).__init__(params, defaults) - - # @torch.no_grad() - def step(self, closure=None): - loss = None - if closure is not None: - with torch.enable_grad(): - loss = closure() - - for group in self.param_groups: - for q in group['params']: - if q.grad is None: - continue - - state = self.state[q] - if len(state) == 0: - state['p'] = torch.zeros_like(q) - - state['p'].add(q.grad, alpha=-group['lr']*group['m']) - q.add(state['p'], alpha=group['lr']) + if q.grad is None: + q.grad = torch.zeros_like(q) - return loss + p = p.clone().add(lr * q.grad) + q = q.clone().add(lr * p) + + ps.append(p) + qs.append(q) + + return qs, ps # In[146]: @@ -53,19 +38,42 @@ def __init__(self, input_size=32, units=128): batch_first=True, bidirectional=True, ) + self.windows=48 self.d = torch.nn.Linear( - 2 * units, + 2 * units + self.windows, 1 ) - - def forward(self, g, windows=48): + + def apply_nodes_fn(self, x): + h_rnn = self.rnn(x[:, None, :].repeat(1, self.windows, 1))[0] + + h_one_hot = torch.zeros( + self.windows, + self.windows + ).scatter( + 1, + torch.range(0, self.windows-1)[:, None].long(), + 1.0, + )[None, :, :].repeat(x.shape[0], 1, 1) + + h = torch.cat( + [ + h_rnn, + h_one_hot, + ], + dim=-1 + ) + + return self.d(h).squeeze(-1) + + def forward(self, g): g.apply_nodes( - lambda node: {'lambs_': self.d(self.rnn(node.data['h'][:, None, :].repeat(1, windows, 1))[0]).squeeze(-1)}, + lambda node: {'lambs_': self.apply_nodes_fn(node.data['h'])}, ntype='n2' ) g.apply_nodes( - lambda node: {'lambs_': self.d(self.rnn(node.data['h'][:, None, :].repeat(1, windows, 1))[0]).squeeze(-1)}, + lambda node: {'lambs_': self.apply_nodes_fn(node.data['h'])}, ntype='n3' ) @@ -168,26 +176,35 @@ def f(x, idx): def loss(): - x = torch.nn.Parameter( - torch.randn( + x = torch.randn( g.heterograph.number_of_nodes('n1'), 128, 3 - ) ) - - sampler = EulerIntegrator([x], 1e-1) + + x.requires_grad = True + + q = torch.zeros_like(x) + + xs = [x] + qs = [q] works = 0.0 net(g.heterograph) for idx in range(1, 50): - sampler.zero_grad() + x = xs[-1] + q = qs[-1] + + print(x.shape) + energy_old = f(x, idx-1) energy_new = f(x, idx) - energy_new.sum().backward(create_graph=True) - sampler.step() + energy_new.sum().backward(create_graph=True, retain_graph=True) + + xs, qs = euler_method(xs, qs) + works += energy_new - energy_old return works.sum() @@ -200,9 +217,7 @@ def loss(): for _ in range(1000): optimizer.zero_grad() _loss = loss() - _loss.backward() - print(_loss) - print(g.nodes['n2'].data['lambs_'][0].detach()) + _loss.backward(create_graph=True, retain_graph=True) optimizer.step() From c09249bd50a099355c7121adaed6d2f5f4854b09 Mon Sep 17 00:00:00 2001 From: yuanqing-wang Date: Fri, 14 Aug 2020 16:29:29 -0400 Subject: [PATCH 5/6] bug fixes --- espaloma/__init__.py | 3 ++ espaloma/mm/functional.py | 2 ++ scripts/force/train_bonded_force.py | 13 +++------ scripts/is_playground/is_playground.py | 40 ++++++++++++++------------ 4 files changed, 30 insertions(+), 28 deletions(-) diff --git a/espaloma/__init__.py b/espaloma/__init__.py index a3747e80..f9412785 100644 --- a/espaloma/__init__.py +++ b/espaloma/__init__.py @@ -3,6 +3,9 @@ Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm """ +import dgl +import torch + import espaloma.data from . import metrics, units import espaloma.app diff --git a/espaloma/mm/functional.py b/espaloma/mm/functional.py index b05cb92d..199962e3 100644 --- a/espaloma/mm/functional.py +++ b/espaloma/mm/functional.py @@ -24,6 +24,8 @@ def harmonic(x, k, eq, order=[2]): if isinstance(order, list): order = torch.tensor(order) + order = order.to(device=x.device) + return k * ((x - eq)).pow(order[:, None, None]).permute(1, 2, 0).sum( dim=-1 ) diff --git a/scripts/force/train_bonded_force.py b/scripts/force/train_bonded_force.py index 22e7477e..3ae0a9c5 100644 --- a/scripts/force/train_bonded_force.py +++ b/scripts/force/train_bonded_force.py @@ -29,7 +29,7 @@ def run(args): # make simulation from espaloma.data.md import MoleculeVacuumSimulation simulation = MoleculeVacuumSimulation( - n_samples=10, n_steps_per_sample=10 + n_samples=100, n_steps_per_sample=10 ) data = data.apply(simulation.run, in_place=True) @@ -70,16 +70,10 @@ def run(args): level='g' ), - esp.metrics.GraphMetric( - base_metric=torch.nn.L1Loss(), - between=['u', 'u_ref'], - level='g' - ), - ] metrics_te = [ - esp.metrics.GraphMetric( + esp.metrics.GraphDerivativeMetric( base_metric=base_metric, between=[param, param + '_ref'], level=term @@ -98,7 +92,8 @@ def run(args): metrics_tr=metrics_tr, metrics_te=metrics_te, n_epochs=args.n_epochs, - normalize=esp.data.normalize.PositiveNotNormalize, + normalize=esp.data.normalize.ESOL100LogNormalNormalize, + optimizer=torch.optim.Adam(net.parameters(), 1e-2), ) results = exp.run() diff --git a/scripts/is_playground/is_playground.py b/scripts/is_playground/is_playground.py index 2897617c..51c6f859 100644 --- a/scripts/is_playground/is_playground.py +++ b/scripts/is_playground/is_playground.py @@ -10,14 +10,14 @@ torch.autograd.set_detect_anomaly(True) # In[145]: -def euler_method(qs, ps, lr=1e-3): +def euler_method(qs, ps, q_grad, lr=1e-3): q = qs[-1] p = ps[-1] - if q.grad is None: - q.grad = torch.zeros_like(q) + if q_grad is None: + q_grad = torch.zeros_like(q) - p = p.clone().add(lr * q.grad) + p = p.clone().add(lr * q_grad) q = q.clone().add(lr * p) ps.append(p) @@ -144,18 +144,18 @@ def forward(self, g): # In[170]: -def f(x, idx): +def f(x, idx, g): if idx == 0: return (x ** 2).sum(dim=(0, 2)) if idx == 49: - g.nodes['n1'].data['xyz'] = x + g.heterograph.nodes['n1'].data['xyz'] = x esp.mm.geometry.geometry_in_graph(g.heterograph) esp.mm.energy.energy_in_graph(g.heterograph, suffix='_ref') # print(g.nodes['n2'].data['u'].sum(dim=0) + g.nodes['n3'].data['u'].sum(dim=0)) return 1e-10 * (g.nodes['n2'].data['u_ref'].sum(dim=0) + g.nodes['n3'].data['u_ref'].sum(dim=0)) - g.nodes['n1'].data['xyz'] = x + g.heterograph.nodes['n1'].data['xyz'] = x esp.mm.geometry.geometry_in_graph(g.heterograph) esp.mm.energy.energy_in_graph(g.heterograph, suffix='_ref') @@ -175,7 +175,7 @@ def f(x, idx): # In[171]: -def loss(): +def loss(g): x = torch.randn( g.heterograph.number_of_nodes('n1'), 128, @@ -191,19 +191,19 @@ def loss(): works = 0.0 - net(g.heterograph) - for idx in range(1, 50): x = xs[-1] q = qs[-1] - print(x.shape) - - energy_old = f(x, idx-1) - energy_new = f(x, idx) - energy_new.sum().backward(create_graph=True, retain_graph=True) - - xs, qs = euler_method(xs, qs) + energy_old = f(x, idx-1, g) + energy_new = f(x, idx, g) + x_grad = torch.autograd.grad( + energy_new.sum(), + [x], + create_graph=True + )[0] + + xs, qs = euler_method(xs, qs, x_grad) works += energy_new - energy_old @@ -216,8 +216,10 @@ def loss(): optimizer = torch.optim.SGD(net.parameters(), 1e-2, 1e-2) for _ in range(1000): optimizer.zero_grad() - _loss = loss() - _loss.backward(create_graph=True, retain_graph=True) + net(g.heterograph) + _loss = loss(g) + _loss.backward(retain_graph=True) + print(_loss) optimizer.step() From 845d5ae2f1dee16e6e2d9566f6d013b5c361a7df Mon Sep 17 00:00:00 2001 From: Yuanqing Wang Date: Sun, 16 Aug 2020 15:18:54 -0400 Subject: [PATCH 6/6] notebook example --- scripts/is_playground/is_playground.ipynb | 701 ++++++++++++++++++++++ 1 file changed, 701 insertions(+) diff --git a/scripts/is_playground/is_playground.ipynb b/scripts/is_playground/is_playground.ipynb index 4b86a3b1..43c04a23 100644 --- a/scripts/is_playground/is_playground.ipynb +++ b/scripts/is_playground/is_playground.ipynb @@ -1,16 +1,58 @@ { "cells": [ { +<<<<<<< Updated upstream "cell_type": "code", "execution_count": 128, "metadata": {}, "outputs": [], +======= + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# imports" + ] + }, + { + "cell_type": "code", + "execution_count": 1, + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Warning: Unable to load toolkit 'OpenEye Toolkit'. The Open Force Field Toolkit does not require the OpenEye Toolkits, and can use RDKit/AmberTools instead. However, if you have a valid license for the OpenEye Toolkits, consider installing them for faster performance and additional file format support: https://docs.eyesopen.com/toolkits/python/quickstart-python/linuxosx.html OpenEye offers free Toolkit licenses for academics: https://www.eyesopen.com/academic-licensing\n" + ] + }, + { + "data": { + "application/vnd.jupyter.widget-view+json": { + "model_id": "b9298d7612a54cd1b3e8fb43f86c88de", + "version_major": 2, + "version_minor": 0 + }, + "text/plain": [] + }, + "metadata": {}, + "output_type": "display_data" + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Using backend: pytorch\n" + ] + } + ], +>>>>>>> Stashed changes "source": [ "import torch\n", "import espaloma as esp" ] }, { +<<<<<<< Updated upstream "cell_type": "code", "execution_count": 145, "metadata": {}, @@ -44,23 +86,131 @@ " q.add(state['p'], alpha=group['lr'])\n", "\n", " return loss\n" +======= + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# integrator\n", + "We use a vanilla Euler method as our integrator." + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "metadata": {}, + "outputs": [], + "source": [ + "def euler_method(qs, ps, q_grad, lr=1e-3):\n", + " \"\"\" Euler method integration.\n", + " \n", + " Parameters\n", + " ----------\n", + " qs : `List` of `Tensor`\n", + " The trajectories of position variables.\n", + " \n", + " ps : `List` of `Tensor`\n", + " The trajectories of momentum variables.\n", + " \n", + " q_grad : `Tensor`\n", + " Gradients (of energies) w.r.t. position variables at last step.\n", + " \n", + " Returns\n", + " -------\n", + " qs\n", + " ps\n", + "\n", + " \n", + " \"\"\"\n", + " q = qs[-1]\n", + " p = ps[-1]\n", + "\n", + " if q_grad is None:\n", + " q_grad = torch.zeros_like(q)\n", + "\n", + " p = p.clone().add(lr * q_grad)\n", + " q = q.clone().add(lr * p)\n", + " \n", + " ps.append(p)\n", + " qs.append(q)\n", + " \n", + " return qs, ps" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# architecture" +>>>>>>> Stashed changes ] }, { "cell_type": "code", +<<<<<<< Updated upstream "execution_count": 146, +======= + "execution_count": 3, +>>>>>>> Stashed changes "metadata": {}, "outputs": [], "source": [ "class NodeRNN(torch.nn.Module):\n", +<<<<<<< Updated upstream " def __init__(self, input_size=32, units=128):\n", " super(NodeRNN, self).__init__()\n", " self.rnn = torch.nn.RNN(\n", " input_size=input_size,\n", +======= + " \"\"\" HyperNode-level RNN to out put lambdas schedule.\n", + " \n", + " Parameters\n", + " ----------\n", + " input_size : `int`\n", + " Input dimension.\n", + " \n", + " units : `int`\n", + " Hidden dimension.\n", + " \n", + " Methods\n", + " -------\n", + " apply_nodes_fn :\n", + " Function that is applied to all hypernodes\n", + " and returns latent representation.\n", + " \n", + " forward :\n", + " Forward pass.\n", + " \n", + " \n", + " Attributes\n", + " ----------\n", + " rnn2 : `torch.nn.GRU`\n", + " Bond-level RNN.\n", + " \n", + " rnn3 : `torch.nn.GRU`\n", + " Angle-level RNN.\n", + " \n", + " d : `torch.nn.Linear`\n", + " Final layer to output lambda scedules.\n", + " \n", + " \n", + " \"\"\"\n", + " def __init__(self, input_size=32, units=128):\n", + " super(NodeRNN, self).__init__()\n", + " self.rnn2 = torch.nn.GRU(\n", + " input_size=input_size+3,\n", + " hidden_size=units,\n", + " batch_first=True,\n", + " bidirectional=True, # just to be more expressive\n", + " )\n", + " \n", + " self.rnn3 = torch.nn.GRU(\n", + " input_size=input_size+3,\n", +>>>>>>> Stashed changes " hidden_size=units,\n", " batch_first=True,\n", " bidirectional=True,\n", " )\n", +<<<<<<< Updated upstream " self.d = torch.nn.Linear(\n", " 2 * units,\n", " 1\n", @@ -69,25 +219,91 @@ " def forward(self, g, windows=48):\n", " g.apply_nodes(\n", " lambda node: {'lambs_': self.d(self.rnn(node.data['h'][:, None, :].repeat(1, windows, 1))[0]).squeeze(-1)},\n", +======= + " \n", + " self.windows=48\n", + " self.d = torch.nn.Linear(\n", + " 2 * units,\n", + " 1\n", + " ) # we need to summarize the protocols to one-dimension\n", + "\n", + " def apply_nodes_fn(self, x, rnn):\n", + " \"\"\" Applied to all hypernodes and returns latent representation.\"\"\"\n", + " # (number_of_hypernodes, number_of_windows, units)\n", + " h_gn = x[:, None, :].repeat(1, self.windows, 1)\n", + " \n", + " # (number_of_hypernodes, number_of_windows,)\n", + " h_total_number = torch.tensor([self.windows])[:, None].repeat(\n", + " x.shape[0], self.windows).to(dtype=torch.float32)\n", + " \n", + " # (number_of_hypernodes, number_of_windows,)\n", + " h_index = torch.arange(0, self.windows)[None, :].repeat(\n", + " x.shape[0], 1).to(dtype=torch.float32)\n", + " \n", + " # (number_of_hypernodes, number_of_windows,)\n", + " h_pct = h_index / h_total_number\n", + " \n", + " # (number_of_hypernodes, 3)\n", + " h_indicator = torch.stack(\n", + " [\n", + " h_total_number,\n", + " h_index,\n", + " h_pct\n", + " ],\n", + " dim=2,\n", + " )\n", + " \n", + " # (number_of_hypernodes, number_of_windows, 1)\n", + " h = rnn(torch.cat([h_gn, h_indicator], dim=-1))[0]\n", + "\n", + " return self.d(h).squeeze(-1) # erase dimension (1)\n", + "\n", + " def forward(self, g):\n", + " \"\"\" Forward pass. \"\"\"\n", + " # apply to both bond and angle.\n", + " \n", + " g.apply_nodes(\n", + " lambda node: {'lambs_': self.apply_nodes_fn(node.data['h'], self.rnn2)},\n", +>>>>>>> Stashed changes " ntype='n2'\n", " )\n", " \n", " g.apply_nodes(\n", +<<<<<<< Updated upstream " lambda node: {'lambs_': self.d(self.rnn(node.data['h'][:, None, :].repeat(1, windows, 1))[0]).squeeze(-1)},\n", " ntype='n3'\n", " )\n", " \n", " return g\n", " " +======= + " lambda node: {'lambs_': self.apply_nodes_fn(node.data['h'], self.rnn3)},\n", + " ntype='n3'\n", + " )\n", + " \n", + " return g" +>>>>>>> Stashed changes ] }, { "cell_type": "code", +<<<<<<< Updated upstream "execution_count": 167, +======= + "execution_count": 14, +>>>>>>> Stashed changes "metadata": {}, "outputs": [], "source": [ "class LambdaConstraint(torch.nn.Module):\n", +<<<<<<< Updated upstream +======= + " \"\"\" Constraint lambda schedules such that:\n", + " * It is monotonically increasing.\n", + " * It starts at zero and ends at one.\n", + " \n", + " \"\"\"\n", +>>>>>>> Stashed changes " def __init__(self):\n", " super(LambdaConstraint, self).__init__()\n", " \n", @@ -107,6 +323,7 @@ }, { "cell_type": "code", +<<<<<<< Updated upstream "execution_count": 168, "metadata": {}, "outputs": [ @@ -117,21 +334,53 @@ ] }, "execution_count": 168, +======= + "execution_count": 15, + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "/Users/wangy1/anaconda3/envs/pinot/lib/python3.7/site-packages/dgl/base.py:25: UserWarning: Currently adjacency_matrix() returns a matrix with destination as rows by default. In 0.5 the result will have source as rows (i.e. transpose=True)\n", + " warnings.warn(msg, warn_type)\n" + ] + }, + { + "data": { + "text/plain": [ + "" + ] + }, + "execution_count": 15, +>>>>>>> Stashed changes "metadata": {}, "output_type": "execute_result" } ], "source": [ +<<<<<<< Updated upstream "g = esp.Graph('CN1C=NC2=C1C(=O)N(C(=O)N2C)C')\n", +======= + "g = esp.Graph('CC')\n", +>>>>>>> Stashed changes "esp.graphs.LegacyForceField('smirnoff99Frosst').parametrize(g)\n" ] }, { "cell_type": "code", +<<<<<<< Updated upstream "execution_count": 169, "metadata": {}, "outputs": [], "source": [ +======= + "execution_count": 16, + "metadata": {}, + "outputs": [], + "source": [ + "\n", +>>>>>>> Stashed changes "layer = esp.nn.dgl_legacy.gn()\n", "\n", "representation = esp.nn.Sequential(\n", @@ -143,7 +392,11 @@ " in_features=32,\n", " config=[32, 'tanh', 32],\n", " out_features={\n", +<<<<<<< Updated upstream " 1: {'h': 32},\n", +======= + " 1: {'log_sigma': 1},\n", +>>>>>>> Stashed changes " 2: {'h': 32},\n", " 3: {'h': 32},\n", " }\n", @@ -163,6 +416,7 @@ }, { "cell_type": "code", +<<<<<<< Updated upstream "execution_count": 170, "metadata": {}, "outputs": [], @@ -178,6 +432,38 @@ " # print(g.nodes['n2'].data['u'].sum(dim=0) + g.nodes['n3'].data['u'].sum(dim=0))\n", " return 1e-10 * (g.nodes['n2'].data['u_ref'].sum(dim=0) + g.nodes['n3'].data['u_ref'].sum(dim=0))\n", "\n", +======= + "execution_count": 27, + "metadata": {}, + "outputs": [], + "source": [ + "def f(x, idx, x_init_distribution):\n", + " \"\"\" Energy function. \"\"\"\n", + " # the first step, return the negative log prob as energy\n", + " if idx == 0: \n", + " return -x_init_distribution.log_prob(x).sum(\n", + " dim=(0, 2), # sum across nodes and space dimension\n", + " )\n", + " \n", + " # the last step, return the target energy\n", + " if idx == 49:\n", + " # assign variable to xyz\n", + " g.nodes['n1'].data['xyz'] = x\n", + " \n", + " # calculate geometries\n", + " esp.mm.geometry.geometry_in_graph(g.heterograph)\n", + " \n", + " # calculate energies\n", + " esp.mm.energy.energy_in_graph(g.heterograph, suffix='_ref')\n", + " \n", + " # only return bond and angle energy\n", + " # (number_of_samples, )\n", + " return 1e-3 * (g.nodes['n2'].data['u_ref'].sum(dim=0) + g.nodes['n3'].data['u_ref'].sum(dim=0))\n", + "\n", + " \n", + " # same logic here,\n", + " # only with biased potentials\n", +>>>>>>> Stashed changes " g.nodes['n1'].data['xyz'] = x\n", " esp.mm.geometry.geometry_in_graph(g.heterograph)\n", " esp.mm.energy.energy_in_graph(g.heterograph, suffix='_ref')\n", @@ -192,12 +478,17 @@ " ntype='n3'\n", " )\n", "\n", +<<<<<<< Updated upstream " return 1e-10 * (g.nodes['n2'].data['u'].sum(dim=0) + g.nodes['n3'].data['u'].sum(dim=0))\n", +======= + " return 1e-3 * (g.nodes['n2'].data['u'].sum(dim=0) + g.nodes['n3'].data['u'].sum(dim=0))\n", +>>>>>>> Stashed changes "\n" ] }, { "cell_type": "code", +<<<<<<< Updated upstream "execution_count": 171, "metadata": {}, "outputs": [], @@ -226,16 +517,86 @@ " works += energy_new - energy_old\n", " \n", " return works.sum()\n" +======= + "execution_count": 28, + "metadata": {}, + "outputs": [], + "source": [ + "\n", + "def loss():\n", + " \"\"\" The loss function for the neural network parameters. \"\"\"\n", + " # parametrize the graph in-place\n", + " net(g.heterograph)\n", + " \n", + " # the scale of the initial distribution is parametrized neurally\n", + " scale = g.nodes['n1'].data['log_sigma'].exp()[:, None, :].repeat(1, 128, 3)\n", + " \n", + " # construct the initial distribution\n", + " x_init_distribution = torch.distributions.normal.Normal(\n", + " loc=torch.zeros(\n", + " g.heterograph.number_of_nodes('n1'),\n", + " 128,\n", + " 3\n", + " ),\n", + " scale=scale,\n", + " )\n", + " \n", + " # sample one for initial conformation\n", + " x = x_init_distribution.sample()\n", + " x.requires_grad = True\n", + "\n", + " # initialize the momentum\n", + " q = torch.zeros_like(x)\n", + "\n", + " # here we record the entire trajectory since the computation graph\n", + " # is always needed for autograd\n", + " xs = [x]\n", + " qs = [q]\n", + " \n", + " # initialize work\n", + " # this broadcasts to (batch_size, )\n", + " works = 0.0\n", + " \n", + " # loop through lambda schedules\n", + " for idx in range(1, 50):\n", + " x = xs[-1]\n", + " q = qs[-1]\n", + "\n", + " # calculate old and new energy\n", + " energy_old = f(x, idx-1, x_init_distribution=x_init_distribution)\n", + " energy_new = f(x, idx, x_init_distribution=x_init_distribution)\n", + "\n", + " # calculate gradient \n", + " x_grad = torch.autograd.grad(\n", + " energy_new.sum(),\n", + " [x],\n", + " create_graph=True,\n", + " )[0]\n", + "\n", + " # integrate\n", + " xs, qs = euler_method(xs, qs, x_grad)\n", + " \n", + " # calculate works\n", + " works += energy_new - energy_old\n", + " \n", + " return works.sum()\n", + "\n" +>>>>>>> Stashed changes ] }, { "cell_type": "code", +<<<<<<< Updated upstream "execution_count": 171, +======= + "execution_count": 29, +>>>>>>> Stashed changes "metadata": { "scrolled": true }, "outputs": [ { +<<<<<<< Updated upstream "ename": "KeyboardInterrupt", "evalue": "", "output_type": "error", @@ -274,10 +635,124 @@ "\u001b[0;32m~/anaconda3/envs/pinot/lib/python3.7/site-packages/IPython/core/interactiveshell.py\u001b[0m in \u001b[0;36mrun_cell_async\u001b[0;34m(self, raw_cell, store_history, silent, shell_futures)\u001b[0m\n\u001b[1;32m 3061\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 3062\u001b[0m has_raised = await self.run_ast_nodes(code_ast.body, cell_name,\n\u001b[0;32m-> 3063\u001b[0;31m interactivity=interactivity, compiler=compiler, result=result)\n\u001b[0m\u001b[1;32m 3064\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 3065\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mlast_execution_succeeded\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0;32mnot\u001b[0m \u001b[0mhas_raised\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n", "\u001b[0;32m~/anaconda3/envs/pinot/lib/python3.7/site-packages/IPython/core/interactiveshell.py\u001b[0m in \u001b[0;36mrun_ast_nodes\u001b[0;34m(self, nodelist, cell_name, interactivity, compiler, result)\u001b[0m\n\u001b[1;32m 3252\u001b[0m \u001b[0mcode\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mcompiler\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mmod\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mcell_name\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mmode\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 3253\u001b[0m \u001b[0masy\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mcompare\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mcode\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m-> 3254\u001b[0;31m \u001b[0;32mif\u001b[0m \u001b[0;34m(\u001b[0m\u001b[0;32mawait\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mrun_code\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mcode\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mresult\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0masync_\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0masy\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m 3255\u001b[0m \u001b[0;32mreturn\u001b[0m \u001b[0;32mTrue\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 3256\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n", "\u001b[0;31mKeyboardInterrupt\u001b[0m: " +======= + "name": "stderr", + "output_type": "stream", + "text": [ + "/Users/wangy1/anaconda3/envs/pinot/lib/python3.7/site-packages/torch/nn/functional.py:1340: UserWarning: nn.functional.tanh is deprecated. Use torch.tanh instead.\n", + " warnings.warn(\"nn.functional.tanh is deprecated. Use torch.tanh instead.\")\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "tensor(4602.8086, grad_fn=)\n", + "tensor(4580.6865, grad_fn=)\n", + "tensor(4698.6050, grad_fn=)\n", + "tensor(4670.8403, grad_fn=)\n", + "tensor(4799.4810, grad_fn=)\n", + "tensor(4953.8784, grad_fn=)\n", + "tensor(5007.7227, grad_fn=)\n", + "tensor(5003.0312, grad_fn=)\n", + "tensor(4970.0791, grad_fn=)\n", + "tensor(4950.4341, grad_fn=)\n", + "tensor(4840.0820, grad_fn=)\n", + "tensor(4779.9297, grad_fn=)\n", + "tensor(4813.6494, grad_fn=)\n", + "tensor(4871.9746, grad_fn=)\n", + "tensor(4807.5020, grad_fn=)\n", + "tensor(4771.2539, grad_fn=)\n", + "tensor(4926.2700, grad_fn=)\n", + "tensor(4913.1436, grad_fn=)\n", + "tensor(4923.4502, grad_fn=)\n", + "tensor(4860.6128, grad_fn=)\n", + "tensor(4831.3198, grad_fn=)\n", + "tensor(4817.8071, grad_fn=)\n", + "tensor(4787.0615, grad_fn=)\n", + "tensor(4856.5225, grad_fn=)\n", + "tensor(4855.6152, grad_fn=)\n", + "tensor(4847.8315, 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grad_fn=)\n", + "tensor(4896.0571, grad_fn=)\n", + "tensor(4825.4248, grad_fn=)\n", + "tensor(4722.8223, grad_fn=)\n", + "tensor(4746.7773, grad_fn=)\n", + "tensor(4705.1504, grad_fn=)\n", + "tensor(4644.5435, grad_fn=)\n", + "tensor(4710.5972, grad_fn=)\n", + "tensor(4633.9355, grad_fn=)\n", + "tensor(4735.9463, grad_fn=)\n", + "tensor(4707.1616, grad_fn=)\n", + "tensor(4700.8818, grad_fn=)\n", + "tensor(4662.6050, grad_fn=)\n", + "tensor(4628.9858, grad_fn=)\n", + "tensor(4714.0571, grad_fn=)\n", + "tensor(4718.7305, grad_fn=)\n", + "tensor(4709.2661, grad_fn=)\n", + "tensor(4739.9863, grad_fn=)\n" +>>>>>>> Stashed changes ] } ], "source": [ +<<<<<<< Updated upstream "optimizer = torch.optim.SGD(net.parameters(), 1e-2, 1e-2)\n", "for _ in range(1000):\n", " optimizer.zero_grad()\n", @@ -286,26 +761,62 @@ " print(_loss)\n", " print(g.nodes['n2'].data['lambs_'][0].detach())\n", " optimizer.step()" +======= + "optimizer = torch.optim.Adam(net.parameters(), 1e-3)\n", + "losses = []\n", + "for _ in range(100):\n", + " optimizer.zero_grad()\n", + " def l():\n", + " _loss = loss()\n", + " _loss.backward()\n", + " print(_loss)\n", + " losses.append(_loss.detach().numpy())\n", + " return _loss\n", + " optimizer.step(l)\n", + "\n" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# analysis" +>>>>>>> Stashed changes ] }, { "cell_type": "code", +<<<<<<< Updated upstream "execution_count": 140, +======= + "execution_count": 30, +>>>>>>> Stashed changes "metadata": {}, "outputs": [ { "data": { "text/plain": [ +<<<<<<< Updated upstream "[]" ] }, "execution_count": 140, +======= + "Text(0, 0.5, 'Work std')" + ] + }, + "execution_count": 30, +>>>>>>> Stashed changes "metadata": {}, "output_type": "execute_result" }, { "data": { +<<<<<<< Updated upstream "image/png": 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\n", +======= + "image/png": 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\n", +>>>>>>> Stashed changes "text/plain": [ "
" ] @@ -318,7 +829,197 @@ ], "source": [ "from matplotlib import pyplot as plt\n", +<<<<<<< Updated upstream "plt.plot(g.nodes['n2'].data['lambs_'][0].detach())\n" +======= + "plt.plot(losses)\n", + "plt.xlabel('Epoch')\n", + "plt.ylabel('Work std')\n" + ] + }, + { + "cell_type": "code", + "execution_count": 31, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "Text(0.5, 1.0, 'Lambda Schedule for the first bond.')" + ] + }, + "execution_count": 31, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "image/png": 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\n", + "text/plain": [ + "
" + ] + }, + "metadata": { + "needs_background": "light" + }, + "output_type": "display_data" + } + ], + "source": [ + "from matplotlib import pyplot as plt\n", + "plt.plot(g.nodes['n2'].data['lambs'][0].detach())\n", + "plt.xlabel('Steps')\n", + "plt.ylabel('$\\lambda$')\n", + "plt.title('Lambda Schedule for the first bond.')" + ] + }, + { + "cell_type": "code", + "execution_count": 32, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "Text(0.5, 1.0, 'Lambda Schedule for the first angle.')" + ] + }, + "execution_count": 32, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "image/png": 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\n", + "text/plain": [ + "
" + ] + }, + "metadata": { + "needs_background": "light" + }, + "output_type": "display_data" + } + ], + "source": [ + "plt.plot(g.nodes['n3'].data['lambs'][0].detach())\n", + "plt.xlabel('Steps')\n", + "plt.ylabel('$\\lambda$')\n", + "plt.title('Lambda Schedule for the first angle.')" + ] + }, + { + "cell_type": "code", + "execution_count": 26, + "metadata": {}, + "outputs": [ + { + "data": { + "application/vnd.jupyter.widget-view+json": { + "model_id": "df3633cce4124aa38fbb2f61bf1d9939", + "version_major": 2, + "version_minor": 0 + }, + "text/plain": [ + "NGLWidget()" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "import nglview as nv\n", + "from rdkit.Geometry import Point3D\n", + "from rdkit import Chem\n", + "from rdkit.Chem import AllChem\n", + "\n", + "conf_idx = 0\n", + "\n", + "mol = g.mol.to_rdkit()\n", + "AllChem.EmbedMolecule(mol)\n", + "conf = mol.GetConformer()\n", + "x = g.nodes['n1'].data['xyz'].detach().numpy()\n", + "for idx_atom in range(mol.GetNumAtoms()):\n", + " conf.SetAtomPosition(\n", + " idx_atom,\n", + " Point3D(\n", + " float(x[idx_atom, conf_idx, 0]),\n", + " float(x[idx_atom, conf_idx, 1]),\n", + " float(x[idx_atom, conf_idx, 2]),\n", + " ))\n", + " \n", + "nv.show_rdkit(mol)" + ] + }, + { + "cell_type": "code", + "execution_count": 24, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "array([[[-3.41263339e-02, 3.52944434e-02, -8.97085965e-02],\n", + " [ 1.69774041e-01, -2.79087927e-02, 4.86264862e-02],\n", + " [-1.31876737e-01, -8.08370709e-02, 1.64929722e-02],\n", + " ...,\n", + " [ 7.92630613e-02, 6.09573489e-03, 2.04126120e-01],\n", + " [-5.97706735e-02, -5.69996089e-02, -4.97680977e-02],\n", + " [ 1.74203008e-01, -5.73492125e-02, 1.57508184e-05]],\n", + "\n", + " [[ 3.63735459e-03, 3.95094156e-02, -1.04997065e-02],\n", + " [-4.83989976e-02, 3.44696417e-02, -6.32497668e-02],\n", + " [-5.02936468e-02, 2.79121976e-02, -3.91660929e-02],\n", + " ...,\n", + " [ 1.71062071e-02, -2.07896829e-01, 1.31265551e-01],\n", + " [-1.39811024e-01, -4.24224697e-02, 9.69814584e-02],\n", + " [ 3.60629000e-02, 2.43871622e-02, -1.05412662e-01]],\n", + "\n", + " [[ 4.21018451e-02, 1.11921087e-01, 2.41540149e-02],\n", + " [-1.15812637e-01, -1.46501750e-01, 1.38379589e-01],\n", + " [ 7.76274428e-02, 5.11942692e-02, -1.04440369e-01],\n", + " ...,\n", + " [ 8.77612680e-02, 2.73689199e-02, -9.95817557e-02],\n", + " [-4.55766693e-02, -4.12325375e-02, -2.75499839e-02],\n", + " [-2.46742949e-01, 4.20030318e-02, 9.35935825e-02]],\n", + "\n", + " ...,\n", + "\n", + " [[ 3.73183656e-03, -3.60215567e-02, -2.07943335e-01],\n", + " [-2.61017829e-02, 1.88863292e-01, -1.24650680e-01],\n", + " [ 6.16022460e-02, -1.62968203e-01, -4.34054025e-02],\n", + " ...,\n", + " [-2.65139937e-01, 2.35548001e-02, -2.01405078e-01],\n", + " [-1.91289186e-02, 1.35458335e-01, 1.04286343e-01],\n", + " [-1.05364369e-02, 2.35631149e-02, -2.80091129e-02]],\n", + "\n", + " [[ 2.16687899e-02, 4.29136977e-02, 6.66253548e-03],\n", + " [ 8.25655982e-02, -1.18774869e-01, -6.11993335e-02],\n", + " [ 7.31565207e-02, -2.56101973e-02, 1.61058977e-01],\n", + " ...,\n", + " [ 1.40669808e-01, 1.36285961e-01, 9.35491323e-02],\n", + " [-5.40552139e-02, -4.45944592e-02, 1.78871274e-01],\n", + " [-5.78228086e-02, 1.16878524e-01, 9.63541642e-02]],\n", + "\n", + " [[-1.59016084e-02, -1.30845690e-02, 5.53522520e-02],\n", + " [-7.31578171e-02, 2.09877267e-02, 1.32140353e-01],\n", + " [ 1.11443952e-01, 9.96201038e-02, -1.02662547e-02],\n", + " ...,\n", + " [-6.12059161e-02, 2.17171460e-02, -1.18476465e-01],\n", + " [ 2.08628207e-01, 2.38694362e-02, 2.18892042e-02],\n", + " [ 3.87141630e-02, 4.26593237e-02, -7.39875808e-02]]],\n", + " dtype=float32)" + ] + }, + "execution_count": 24, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "x" +>>>>>>> Stashed changes ] }, {