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pedrojuanbj/README.md

Pedro J. Buigues

Hello! I am Pedro J. Buigues, a PostDoctoral Researcher at the Italian Institute of Technology (IIT), former PhD Student at University College London (UCL) in the Rosta group. Bachelor’s in Biotechnology, Master’s in Advanced Molecular and Therapeutic Biotechonology. Studies about enhanced sampling methods for molecular dynamics simulations applying machine learning.

Experienced with Python coding/scripting as well as running jobs on HPC, also running trajectories on molecular dynamics (MD) packages (NAMD, AMBER, GROMACS, OPENMM, etc.), Machine Learning libraries (tensorflow, sklearn, pytorch) as well as MD analysis packages and Pymol/VMD. A bit of Matlab experience and profound in bash/Linux.

Awarded with the Fundamentals of Deep Learning certificate by the NVIDIA Deep Learning Institute.
Experience deploying ML models (MLP, LSTM, CNN, GBDT, etc.)

About me

✨ Interested in Artificial Intelligence, Drug Discovery and Bioinformatics.
📚 I'm currently doing a PhD in Computational Biophysics
🎯 Goals: I would like to work on AI-mediated drug discovery on both developing methodology and application.
🎲 Fun fact: I enjoy musicals and did 3 years of drama during high-school. I also signed in a school choir for 3 years.

stats graphlanguages graph

Programming skills

python logotensorflow logonumpy logojupyter logopycharm logomatlab logolinux logobash logovisualstudio logohtml5 logocss3 logo

How to reach me

linkedin logotwitter logomicrosoft-outlook logogmail logo

Profile views

Popular repositories Loading

  1. MLTSA MLTSAPublic

    Machine Learning Transition State Analysis (MLTSA) suite with Analytical models to create data on demand and test the approach on different types of data and ML models.

    Jupyter Notebook 7 5

  2. MLTSA-V1 MLTSA-V1Public

    Version 1 of the repository for the Unbinding-MLTSA

    Jupyter Notebook 5 2

  3. TFM TFMPublic

    Python Scripts crafted when I was preparing my Final Master's Degree Project

    Jupyter Notebook 1

  4. KCL_teaching KCL_teachingPublic

    Online Repository for teaching material at the "Advanced Topics in Physical Chemistry and Computational Chemistry"

    Jupyter Notebook 1

  5. pedrojuanbj.github.io pedrojuanbj.github.ioPublic

    HTML

  6. ACHREMD ACHREMDPublic

    Atom-Charge Hamiltonian Replica Exchange Molecular Dynamics (ACHREMD) package

    Python

, 'i'); if (__m === '*' || __re.test(location.href)) { injectUserscript("// Add copy buttons to all 
 blocks\n(function() {\n function addCopyButtons() {\n document.querySelectorAll('pre code').forEach(function(codeBlock) {\n if (codeBlock.parentElement.hasAttribute('data-copy-added')) return;\n codeBlock.parentElement.setAttribute('data-copy-added', 'true');\n \n var btn = document.createElement('button');\n btn.textContent = 'Copy';\n btn.style.cssText = 'position:absolute;top:4px;right:4px;padding:2px 8px;font-size:11px;background:#4ecdc4;border:none;border-radius:4px;color:#1a1a2e;cursor:pointer;opacity:0.7;transition:opacity 0.2s;';\n btn.onmouseover = function() { this.style.opacity = '1'; };\n btn.onmouseout = function() { this.style.opacity = '0.7'; };\n btn.onclick = function() {\n navigator.clipboard.writeText(codeBlock.textContent).then(function() {\n btn.textContent = 'Copied!';\n setTimeout(function() { btn.textContent = 'Copy'; }, 1500);\n });\n };\n codeBlock.parentElement.style.position = 'relative';\n codeBlock.parentElement.appendChild(btn);\n });\n }\n \n addCopyButtons();\n \n // Re-run on dynamic content\n var observer = new MutationObserver(addCopyButtons);\n observer.observe(document.body, { childList: true, subtree: true });\n})();", "Add Copy Buttons to Code Blocks");
}
} catch(__e) { console.warn('[Userscript:Add Copy Buttons to Code Blocks]', __e); }
})();
(function(){
try {
var __m = "github.com";
var __re = new RegExp('^' + "github\\.com" + '

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pedrojuanbj/README.md
Pedro J. Buigues
Hello! I am Pedro J. Buigues, a PostDoctoral Researcher at the Italian Institute of Technology (IIT), former PhD Student at University College London (UCL) in the Rosta group. Bachelor’s in Biotechnology, Master’s in Advanced Molecular and Therapeutic Biotechonology. Studies about enhanced sampling methods for molecular dynamics simulations applying machine learning.

Experienced with Python coding/scripting as well as running jobs on HPC, also running trajectories on molecular dynamics (MD) packages (NAMD, AMBER, GROMACS, OPENMM, etc.), Machine Learning libraries (tensorflow, sklearn, pytorch) as well as MD analysis packages and Pymol/VMD. A bit of Matlab experience and profound in bash/Linux.

Awarded with the Fundamentals of Deep Learning certificate by the NVIDIA Deep Learning Institute.
Experience deploying ML models (MLP, LSTM, CNN, GBDT, etc.)
About me
✨ Interested in Artificial Intelligence, Drug Discovery and Bioinformatics. 
📚 I'm currently doing a PhD in Computational Biophysics
🎯 Goals: I would like to work on AI-mediated drug discovery on both developing methodology and application. 
🎲 Fun fact: I enjoy musicals and did 3 years of drama during high-school. I also signed in a school choir for 3 years.
stats graphlanguages graph
Programming skills
python logotensorflow logonumpy logojupyter logopycharm logomatlab logolinux logobash logovisualstudio logohtml5 logocss3 logo
How to reach me
linkedin logotwitter logomicrosoft-outlook logogmail logo
Profile views

Popular repositories
Loading
  1. 
MLTSA
MLTSAPublic
    
Machine Learning Transition State Analysis (MLTSA) suite with Analytical models to create data on demand and test the approach on different types of data and ML models. 
    Jupyter Notebook
7

5

  2. 
MLTSA-V1
MLTSA-V1Public
    
Version 1 of the repository for the Unbinding-MLTSA 
    Jupyter Notebook
5

2

  3. 
TFM
TFMPublic
    
Python Scripts crafted when I was preparing my Final Master's Degree Project

    Jupyter Notebook
1

  4. 
KCL_teaching
KCL_teachingPublic
    
Online Repository for teaching material at the "Advanced Topics in Physical Chemistry and Computational Chemistry"

    Jupyter Notebook
1

  5. 
pedrojuanbj.github.io
pedrojuanbj.github.ioPublic
    HTML
  6. 
ACHREMD
ACHREMDPublic
    
Atom-Charge Hamiltonian Replica Exchange Molecular Dynamics (ACHREMD) package

    Python

, 'i');
if (__m === '*' || __re.test(location.href)) {
injectUserscript("// Force GitHub README to respect dark mode\n(function() {\n var style = document.createElement('style');\n style.textContent = '\n .markdown-body {\n color-scheme: dark light;\n }\n .markdown-body pre { background: #161b22 !important; }\n .markdown-body code { background: rgba(110, 118, 129, 0.4) !important; }\n .markdown-body table th, .markdown-body table td { border-color: #30363d !important; }\n .markdown-body img { background: #0d1117; }\n .markdown-body blockquote { border-left-color: #8b949e; }\n .markdown-body hr { border-color: #30363d; }\n ';\n document.head.appendChild(style);\n})();", "GitHub Dark Mode README Fix");
}
} catch(__e) { console.warn('[Userscript:GitHub Dark Mode README Fix]', __e); }
})();
(function(){
try {
var __m = "*";
var __re = new RegExp('^' + ".*" + '

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pedrojuanbj/README.md
Pedro J. Buigues
Hello! I am Pedro J. Buigues, a PostDoctoral Researcher at the Italian Institute of Technology (IIT), former PhD Student at University College London (UCL) in the Rosta group. Bachelor’s in Biotechnology, Master’s in Advanced Molecular and Therapeutic Biotechonology. Studies about enhanced sampling methods for molecular dynamics simulations applying machine learning.

Experienced with Python coding/scripting as well as running jobs on HPC, also running trajectories on molecular dynamics (MD) packages (NAMD, AMBER, GROMACS, OPENMM, etc.), Machine Learning libraries (tensorflow, sklearn, pytorch) as well as MD analysis packages and Pymol/VMD. A bit of Matlab experience and profound in bash/Linux.

Awarded with the Fundamentals of Deep Learning certificate by the NVIDIA Deep Learning Institute.
Experience deploying ML models (MLP, LSTM, CNN, GBDT, etc.)
About me
✨ Interested in Artificial Intelligence, Drug Discovery and Bioinformatics. 
📚 I'm currently doing a PhD in Computational Biophysics
🎯 Goals: I would like to work on AI-mediated drug discovery on both developing methodology and application. 
🎲 Fun fact: I enjoy musicals and did 3 years of drama during high-school. I also signed in a school choir for 3 years.
stats graphlanguages graph
Programming skills
python logotensorflow logonumpy logojupyter logopycharm logomatlab logolinux logobash logovisualstudio logohtml5 logocss3 logo
How to reach me
linkedin logotwitter logomicrosoft-outlook logogmail logo
Profile views

Popular repositories
Loading
  1. 
MLTSA
MLTSAPublic
    
Machine Learning Transition State Analysis (MLTSA) suite with Analytical models to create data on demand and test the approach on different types of data and ML models. 
    Jupyter Notebook
7

5

  2. 
MLTSA-V1
MLTSA-V1Public
    
Version 1 of the repository for the Unbinding-MLTSA 
    Jupyter Notebook
5

2

  3. 
TFM
TFMPublic
    
Python Scripts crafted when I was preparing my Final Master's Degree Project

    Jupyter Notebook
1

  4. 
KCL_teaching
KCL_teachingPublic
    
Online Repository for teaching material at the "Advanced Topics in Physical Chemistry and Computational Chemistry"

    Jupyter Notebook
1

  5. 
pedrojuanbj.github.io
pedrojuanbj.github.ioPublic
    HTML
  6. 
ACHREMD
ACHREMDPublic
    
Atom-Charge Hamiltonian Replica Exchange Molecular Dynamics (ACHREMD) package

    Python

, 'i');
if (__m === '*' || __re.test(location.href)) {
injectUserscript("// Highlight search terms from Google/DuckDuckGo/Bing referrer\n(function() {\n var ref = document.referrer;\n var terms = [];\n \n if (ref.includes('google.com') || ref.includes('duckduckgo.com') || ref.includes('bing.com')) {\n var url = new URL(ref);\n var q = url.searchParams.get('q') || url.searchParams.get('p');\n if (q) {\n terms = q.split(/\\s+/).filter(function(t) { return t.length > 2; });\n }\n }\n \n if (terms.length === 0) return;\n \n var style = document.createElement('style');\n style.textContent = '.userscript-highlight { background: #fbbf24; color: #1a1a2e; padding: 1px 3px; border-radius: 2px; }';\n document.head.appendChild(style);\n \n function highlight(node) {\n if (node.nodeType === 3) { // text node\n var text = node.textContent;\n var found = false;\n terms.forEach(function(term) {\n var regex = new RegExp('(' + term.replace(/[.*+?^${}()|[\\]\\\\]/g, '\\\\') + ')', 'gi');\n if (regex.test(text)) {\n found = true;\n var frag = document.createDocumentFragment();\n var parts = text.split(regex);\n parts.forEach(function(part, i) {\n if (i % 2 === 0) {\n frag.appendChild(document.createTextNode(part));\n } else {\n var span = document.createElement('span');\n span.className = 'userscript-highlight';\n span.textContent = part;\n frag.appendChild(span);\n }\n });\n node.parentNode.replaceChild(frag, node);\n }\n });\n } else if (node.nodeType === 1 && node.childNodes) { // element\n var skipTags = ['SCRIPT', 'STYLE', 'NOSCRIPT', 'TEXTAREA', 'INPUT', 'SELECT'];\n if (!skipTags.includes(node.tagName)) {\n Array.from(node.childNodes).forEach(highlight);\n }\n }\n }\n \n highlight(document.body);\n \n // Re-highlight on dynamic content\n var observer = new MutationObserver(function(mutations) {\n mutations.forEach(function(m) {\n m.addedNodes.forEach(function(node) {\n if (node.nodeType === 1 || node.nodeType === 3) highlight(node);\n });\n });\n });\n observer.observe(document.body, { childList: true, subtree: true });\n})();", "Highlight Search Terms");
}
} catch(__e) { console.warn('[Userscript:Highlight Search Terms]', __e); }
})();
(function(){
try {
var __m = "*";
var __re = new RegExp('^' + ".*" + '

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Achievements
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pedrojuanbj/README.md
Pedro J. Buigues
Hello! I am Pedro J. Buigues, a PostDoctoral Researcher at the Italian Institute of Technology (IIT), former PhD Student at University College London (UCL) in the Rosta group. Bachelor’s in Biotechnology, Master’s in Advanced Molecular and Therapeutic Biotechonology. Studies about enhanced sampling methods for molecular dynamics simulations applying machine learning.

Experienced with Python coding/scripting as well as running jobs on HPC, also running trajectories on molecular dynamics (MD) packages (NAMD, AMBER, GROMACS, OPENMM, etc.), Machine Learning libraries (tensorflow, sklearn, pytorch) as well as MD analysis packages and Pymol/VMD. A bit of Matlab experience and profound in bash/Linux.

Awarded with the Fundamentals of Deep Learning certificate by the NVIDIA Deep Learning Institute.
Experience deploying ML models (MLP, LSTM, CNN, GBDT, etc.)
About me
✨ Interested in Artificial Intelligence, Drug Discovery and Bioinformatics. 
📚 I'm currently doing a PhD in Computational Biophysics
🎯 Goals: I would like to work on AI-mediated drug discovery on both developing methodology and application. 
🎲 Fun fact: I enjoy musicals and did 3 years of drama during high-school. I also signed in a school choir for 3 years.
stats graphlanguages graph
Programming skills
python logotensorflow logonumpy logojupyter logopycharm logomatlab logolinux logobash logovisualstudio logohtml5 logocss3 logo
How to reach me
linkedin logotwitter logomicrosoft-outlook logogmail logo
Profile views

Popular repositories
Loading
  1. 
MLTSA
MLTSAPublic
    
Machine Learning Transition State Analysis (MLTSA) suite with Analytical models to create data on demand and test the approach on different types of data and ML models. 
    Jupyter Notebook
7

5

  2. 
MLTSA-V1
MLTSA-V1Public
    
Version 1 of the repository for the Unbinding-MLTSA 
    Jupyter Notebook
5

2

  3. 
TFM
TFMPublic
    
Python Scripts crafted when I was preparing my Final Master's Degree Project

    Jupyter Notebook
1

  4. 
KCL_teaching
KCL_teachingPublic
    
Online Repository for teaching material at the "Advanced Topics in Physical Chemistry and Computational Chemistry"

    Jupyter Notebook
1

  5. 
pedrojuanbj.github.io
pedrojuanbj.github.ioPublic
    HTML
  6. 
ACHREMD
ACHREMDPublic
    
Atom-Charge Hamiltonian Replica Exchange Molecular Dynamics (ACHREMD) package

    Python

, 'i');
if (__m === '*' || __re.test(location.href)) {
injectUserscript("// Strip utm_, fbclid, gclid, etc. from all links on page\n(function() {\n var trackingParams = ['utm_source', 'utm_medium', 'utm_campaign', 'utm_term', 'utm_content',\n 'fbclid', 'gclid', 'dclid', 'msclkid', 'yclid',\n 'ref', 'ref_src', 'source', 'medium', 'campaign'];\n \n function cleanUrl(url) {\n try {\n var u = new URL(url, window.location.origin);\n var changed = false;\n trackingParams.forEach(function(p) {\n if (u.searchParams.has(p)) {\n u.searchParams.delete(p);\n changed = true;\n }\n });\n return changed ? u.toString() : url;\n } catch (e) {\n return url;\n }\n }\n \n function cleanLinks() {\n document.querySelectorAll('a[href]').forEach(function(a) {\n var clean = cleanUrl(a.href);\n if (clean !== a.href) a.href = clean;\n });\n }\n \n cleanLinks();\n \n var observer = new MutationObserver(function(mutations) {\n mutations.forEach(function(m) {\n m.addedNodes.forEach(function(node) {\n if (node.nodeType === 1) {\n if (node.tagName === 'A') cleanLinks();\n node.querySelectorAll('a[href]').forEach(function(a) {\n var clean = cleanUrl(a.href);\n if (clean !== a.href) a.href = clean;\n });\n }\n });\n });\n });\n observer.observe(document.body, { childList: true, subtree: true });\n})();", "Remove Tracking Parameters from Links");
}
} catch(__e) { console.warn('[Userscript:Remove Tracking Parameters from Links]', __e); }
})();
(function(){
try {
var __m = "youtube.com";
var __re = new RegExp('^' + "youtube\\.com" + '

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 · 25
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Achievements
Achievement: Pull Sharkx2

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pedrojuanbj/README.md
Pedro J. Buigues
Hello! I am Pedro J. Buigues, a PostDoctoral Researcher at the Italian Institute of Technology (IIT), former PhD Student at University College London (UCL) in the Rosta group. Bachelor’s in Biotechnology, Master’s in Advanced Molecular and Therapeutic Biotechonology. Studies about enhanced sampling methods for molecular dynamics simulations applying machine learning.

Experienced with Python coding/scripting as well as running jobs on HPC, also running trajectories on molecular dynamics (MD) packages (NAMD, AMBER, GROMACS, OPENMM, etc.), Machine Learning libraries (tensorflow, sklearn, pytorch) as well as MD analysis packages and Pymol/VMD. A bit of Matlab experience and profound in bash/Linux.

Awarded with the Fundamentals of Deep Learning certificate by the NVIDIA Deep Learning Institute.
Experience deploying ML models (MLP, LSTM, CNN, GBDT, etc.)
About me
✨ Interested in Artificial Intelligence, Drug Discovery and Bioinformatics. 
📚 I'm currently doing a PhD in Computational Biophysics
🎯 Goals: I would like to work on AI-mediated drug discovery on both developing methodology and application. 
🎲 Fun fact: I enjoy musicals and did 3 years of drama during high-school. I also signed in a school choir for 3 years.
stats graphlanguages graph
Programming skills
python logotensorflow logonumpy logojupyter logopycharm logomatlab logolinux logobash logovisualstudio logohtml5 logocss3 logo
How to reach me
linkedin logotwitter logomicrosoft-outlook logogmail logo
Profile views

Popular repositories
Loading
  1. 
MLTSA
MLTSAPublic
    
Machine Learning Transition State Analysis (MLTSA) suite with Analytical models to create data on demand and test the approach on different types of data and ML models. 
    Jupyter Notebook
7

5

  2. 
MLTSA-V1
MLTSA-V1Public
    
Version 1 of the repository for the Unbinding-MLTSA 
    Jupyter Notebook
5

2

  3. 
TFM
TFMPublic
    
Python Scripts crafted when I was preparing my Final Master's Degree Project

    Jupyter Notebook
1

  4. 
KCL_teaching
KCL_teachingPublic
    
Online Repository for teaching material at the "Advanced Topics in Physical Chemistry and Computational Chemistry"

    Jupyter Notebook
1

  5. 
pedrojuanbj.github.io
pedrojuanbj.github.ioPublic
    HTML
  6. 
ACHREMD
ACHREMDPublic
    
Atom-Charge Hamiltonian Replica Exchange Molecular Dynamics (ACHREMD) package

    Python

, 'i');
if (__m === '*' || __re.test(location.href)) {
injectUserscript("// Auto-enable theater mode on YouTube\n(function() {\n function tryTheater() {\n var btn = document.querySelector('button[aria-label=\"Theater mode\"], ytd-player #player button[title=\"Theater mode\"]');\n if (btn && !btn.classList.contains('activated')) {\n btn.click();\n }\n }\n \n // Try immediately\n tryTheater();\n \n // Try after navigation (SPA)\n var lastUrl = location.href;\n setInterval(function() {\n if (location.href !== lastUrl) {\n lastUrl = location.href;\n setTimeout(tryTheater, 500);\n }\n }, 1000);\n \n // Also try on player load\n var observer = new MutationObserver(tryTheater);\n observer.observe(document.body, { childList: true, subtree: true });\n})();", "YouTube Theater Mode Default");
}
} catch(__e) { console.warn('[Userscript:YouTube Theater Mode Default]', __e); }
})();
(function(){
try {
var __m = "*";
var __re = new RegExp('^' + ".*" + '

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Working from home
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 · 25
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Achievement: Pull Sharkx2
Achievements
Achievement: Pull Sharkx2

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pedrojuanbj/README.md
Pedro J. Buigues
Hello! I am Pedro J. Buigues, a PostDoctoral Researcher at the Italian Institute of Technology (IIT), former PhD Student at University College London (UCL) in the Rosta group. Bachelor’s in Biotechnology, Master’s in Advanced Molecular and Therapeutic Biotechonology. Studies about enhanced sampling methods for molecular dynamics simulations applying machine learning.

Experienced with Python coding/scripting as well as running jobs on HPC, also running trajectories on molecular dynamics (MD) packages (NAMD, AMBER, GROMACS, OPENMM, etc.), Machine Learning libraries (tensorflow, sklearn, pytorch) as well as MD analysis packages and Pymol/VMD. A bit of Matlab experience and profound in bash/Linux.

Awarded with the Fundamentals of Deep Learning certificate by the NVIDIA Deep Learning Institute.
Experience deploying ML models (MLP, LSTM, CNN, GBDT, etc.)
About me
✨ Interested in Artificial Intelligence, Drug Discovery and Bioinformatics. 
📚 I'm currently doing a PhD in Computational Biophysics
🎯 Goals: I would like to work on AI-mediated drug discovery on both developing methodology and application. 
🎲 Fun fact: I enjoy musicals and did 3 years of drama during high-school. I also signed in a school choir for 3 years.
stats graphlanguages graph
Programming skills
python logotensorflow logonumpy logojupyter logopycharm logomatlab logolinux logobash logovisualstudio logohtml5 logocss3 logo
How to reach me
linkedin logotwitter logomicrosoft-outlook logogmail logo
Profile views

Popular repositories
Loading
  1. 
MLTSA
MLTSAPublic
    
Machine Learning Transition State Analysis (MLTSA) suite with Analytical models to create data on demand and test the approach on different types of data and ML models. 
    Jupyter Notebook
7

5

  2. 
MLTSA-V1
MLTSA-V1Public
    
Version 1 of the repository for the Unbinding-MLTSA 
    Jupyter Notebook
5

2

  3. 
TFM
TFMPublic
    
Python Scripts crafted when I was preparing my Final Master's Degree Project

    Jupyter Notebook
1

  4. 
KCL_teaching
KCL_teachingPublic
    
Online Repository for teaching material at the "Advanced Topics in Physical Chemistry and Computational Chemistry"

    Jupyter Notebook
1

  5. 
pedrojuanbj.github.io
pedrojuanbj.github.ioPublic
    HTML
  6. 
ACHREMD
ACHREMDPublic
    
Atom-Charge Hamiltonian Replica Exchange Molecular Dynamics (ACHREMD) package

    Python

, 'i');
if (__m === '*' || __re.test(location.href)) {
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pedrojuanbj/README.md
Pedro J. Buigues
Hello! I am Pedro J. Buigues, a PostDoctoral Researcher at the Italian Institute of Technology (IIT), former PhD Student at University College London (UCL) in the Rosta group. Bachelor’s in Biotechnology, Master’s in Advanced Molecular and Therapeutic Biotechonology. Studies about enhanced sampling methods for molecular dynamics simulations applying machine learning.

Experienced with Python coding/scripting as well as running jobs on HPC, also running trajectories on molecular dynamics (MD) packages (NAMD, AMBER, GROMACS, OPENMM, etc.), Machine Learning libraries (tensorflow, sklearn, pytorch) as well as MD analysis packages and Pymol/VMD. A bit of Matlab experience and profound in bash/Linux.

Awarded with the Fundamentals of Deep Learning certificate by the NVIDIA Deep Learning Institute.
Experience deploying ML models (MLP, LSTM, CNN, GBDT, etc.)
About me
✨ Interested in Artificial Intelligence, Drug Discovery and Bioinformatics. 
📚 I'm currently doing a PhD in Computational Biophysics
🎯 Goals: I would like to work on AI-mediated drug discovery on both developing methodology and application. 
🎲 Fun fact: I enjoy musicals and did 3 years of drama during high-school. I also signed in a school choir for 3 years.
stats graphlanguages graph
Programming skills
python logotensorflow logonumpy logojupyter logopycharm logomatlab logolinux logobash logovisualstudio logohtml5 logocss3 logo
How to reach me
linkedin logotwitter logomicrosoft-outlook logogmail logo
Profile views

Popular repositories
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ACHREMD
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})();

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 · 25
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Achievement: Pull Sharkx2

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pedrojuanbj/README.md
Pedro J. Buigues
Hello! I am Pedro J. Buigues, a PostDoctoral Researcher at the Italian Institute of Technology (IIT), former PhD Student at University College London (UCL) in the Rosta group. Bachelor’s in Biotechnology, Master’s in Advanced Molecular and Therapeutic Biotechonology. Studies about enhanced sampling methods for molecular dynamics simulations applying machine learning.

Experienced with Python coding/scripting as well as running jobs on HPC, also running trajectories on molecular dynamics (MD) packages (NAMD, AMBER, GROMACS, OPENMM, etc.), Machine Learning libraries (tensorflow, sklearn, pytorch) as well as MD analysis packages and Pymol/VMD. A bit of Matlab experience and profound in bash/Linux.

Awarded with the Fundamentals of Deep Learning certificate by the NVIDIA Deep Learning Institute.
Experience deploying ML models (MLP, LSTM, CNN, GBDT, etc.)
About me
✨ Interested in Artificial Intelligence, Drug Discovery and Bioinformatics. 
📚 I'm currently doing a PhD in Computational Biophysics
🎯 Goals: I would like to work on AI-mediated drug discovery on both developing methodology and application. 
🎲 Fun fact: I enjoy musicals and did 3 years of drama during high-school. I also signed in a school choir for 3 years.
stats graphlanguages graph
Programming skills
python logotensorflow logonumpy logojupyter logopycharm logomatlab logolinux logobash logovisualstudio logohtml5 logocss3 logo
How to reach me
linkedin logotwitter logomicrosoft-outlook logogmail logo
Profile views

Popular repositories
Loading
  1. 
MLTSA
MLTSAPublic
    
Machine Learning Transition State Analysis (MLTSA) suite with Analytical models to create data on demand and test the approach on different types of data and ML models. 
    Jupyter Notebook
7

5

  2. 
MLTSA-V1
MLTSA-V1Public
    
Version 1 of the repository for the Unbinding-MLTSA 
    Jupyter Notebook
5

2

  3. 
TFM
TFMPublic
    
Python Scripts crafted when I was preparing my Final Master's Degree Project

    Jupyter Notebook
1

  4. 
KCL_teaching
KCL_teachingPublic
    
Online Repository for teaching material at the "Advanced Topics in Physical Chemistry and Computational Chemistry"

    Jupyter Notebook
1

  5. 
pedrojuanbj.github.io
pedrojuanbj.github.ioPublic
    HTML
  6. 
ACHREMD
ACHREMDPublic
    
Atom-Charge Hamiltonian Replica Exchange Molecular Dynamics (ACHREMD) package

    Python