Más contenido relacionado La actualidad más candente (20) Similar a 機械学習は化学研究の"経験と勘"を合理化できるか? (20) Más de Ichigaku Takigawa (20) 機械学習は化学研究の"経験と勘"を合理化できるか?2. 本⽇日の話題
① 私と「化学」「材料料」との関わり
② 化学データとデータ科学(情報科学)
③ 機械学習(or AI?)の仕組み (何ができる?)
⼀一⾔言で⾔言うと:
多くの化学データから規則や例例外を⾒見見出し新たな
物質の設計や現象の予測に役⽴立立てようという話
3. ⾃自⼰己紹介:データ/情報を視るための道具職⼈人(?)
北北⼤大で学ぶ (10年年) 内訳: ⼤大学4, ⼤大学院2+3, 研究員1
😊多変量量解析・統計的信号処理理 (⾳音響信号の分離離技術)
北北⼤大で働く (5年年) 内訳: 特任助教2.5, 准教授2.5
😆離離散構造を伴う機械学習、科学への機械学習の適⽤用
化学研究所(バイオインフォマティクスセンター)
薬学研究科(医薬創成情報科学専攻)
京⼤大で働く (7年年)内訳: 助教7
😊⽣生命科学データからの知識識発⾒見見・計算⽣生物学
4. 私と「化学 (or 材料料)」との関わり
その1:京都⼤大学化学研究所 (2005)
その2:京都⼤大学薬学研究科 (2007)
Bioinformatics (分⼦子⽣生物学〜~⽣生化学)
代謝反応, 代謝制御, 糖鎖構造, 遺伝⼦子発現
構造活性相関, 低分⼦子-‐‑‒標的相互作⽤用
Chemoinfomatics/Chemometrics〜~創薬化学
その3:ボストン⼤大学 Bioinfo Program (2010)
代謝⼯工学〜~計算⽣生物学
代謝フラックス計算, ネットワーク⽣生物学
5. 私と「化学 (or 材料料)」との関わり
その4:北北海道⼤大学創成研究機構 (2012)
その5:JSTさきがけ (2015)
ゲノミクス/遺伝学〜~分⼦子⽣生物学
コピー数/⼀一塩基多型解析, ChIP-‐‑‒Seq解析
マテリアルズ・インフォマティクス
理理論論・実験・計算科学とデータ科学が連携・融合
した先進的マテリアルズインフォマティクスのた
めの基盤技術の構築
材料料科学, 計算化学, 構造物性相関, 触媒科学
関わり始めたばかりでまだまだこれから!
8. 帰納 (経験と勘) と 演繹 (科学法則)
The grand aim of science is to cover the greatest
number of experimental facts by logical deduction
from the smallest number of hypotheses or axioms.
─── Albert Einstein
仮説・モデル 実験的な事実(データ)
演繹
帰納・仮説形成
「経験」
「勘」(Serendipity?)
9. 帰納 (経験と勘) と 演繹 (科学法則)
The grand aim of science is to cover the greatest
number of experimental facts by logical deduction
from the smallest number of hypotheses or axioms.
─── Albert Einstein
仮説・モデル 実験的な事実(データ)
演繹
帰納・仮説形成
「経験」
「勘」(Serendipity?)
ここは確かに
logicalだけど…
…
10. 帰納 (経験と勘) と 演繹 (科学法則)
The grand aim of science is to cover the greatest
number of experimental facts by logical deduction
from the smallest number of hypotheses or axioms.
─── Albert Einstein
仮説・モデル 実験的な事実(データ)
演繹
帰納・仮説形成
「経験」
「勘」(Serendipity?)
ここが全然
logicalじゃない…
ここは確かに
logicalだけど…
…
11. 帰納 (経験と勘) と 演繹 (科学法則)
The grand aim of science is to cover the greatest
number of experimental facts by logical deduction
from the smallest number of hypotheses or axioms.
─── Albert Einstein
仮説・モデル 実験的な事実(データ)
演繹
帰納・仮説形成
「経験」
「勘」(Serendipity?)
ここが全然
logicalじゃない…
ここは確かに
logicalだけど…
…
今⽇日の話:(⼤大量量)データに基づく推論論により合理理化可能?
14. 変わった例例:Nature 533, 73–76 (05 May 2016)
化学合成:失敗実験を⽤用いた機械学習による材料料の発⾒見見
• 研究室に保管されていた実験ノートから収集した「ダークな(⽇日の⽬目を⾒見見
ていない)」反応(ここでは失敗した⽔水熱合成)に関する情報で機械学習
• 機械学習モデルは、従来の⼈人間の戦略略よりも優れており、有機鋳型法で新
しい無機⽣生成物を形成する条件を89%の成功率率率で予測
18. ?? ?? ??
現在までに調べられた物質 可能な新物質の候補
物性
…
1 2 n
物質1
…
1 2 n
物質2
…
1 2 n
物質N
…
1 2 n
候補1
…
1 2 n
候補2
…
1 2 n
候補M…
物性 物性
個別に第⼀一
原理理計算
標準的探索索
…
<
Schrödinger
⽅方程式を解く
事例例:マテリアルズインフォマティクス
29. 統計的に浮かび上がる法則性
重さ(g)と⾼高さ(cm)を測る
5 6.25 7.5 8.75 10
90112.5135157.5180
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重さ(g)
⾼高さ(cm)
● りんご
● みかん
30. 統計的に浮かび上がる法則性
重さ(g)と⾼高さ(cm)を測る
5 6.25 7.5 8.75 10
90112.5135157.5180
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重さ(g)
⾼高さ(cm)
● りんご
● みかん
31. 統計的に浮かび上がる法則性
重さ(g)と⾼高さ(cm)を測る
5 6.25 7.5 8.75 10
90112.5135157.5180
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重さ(g)
⾼高さ(cm)
● りんご
● みかん
32. 統計的に浮かび上がる法則性
重さ(g)と⾼高さ(cm)を測る
5 6.25 7.5 8.75 10
90112.5135157.5180
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重さ(g)
⾼高さ(cm)
● りんご
● みかん
33. 統計的に浮かび上がる法則性
重さ(g)と⾼高さ(cm)を測る
5 6.25 7.5 8.75 10
90112.5135157.5180
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重さ(g)
⾼高さ(cm)
● りんご
● みかん