{"id":208916,"date":"2025-10-10T22:43:39","date_gmt":"2025-10-10T22:43:39","guid":{"rendered":"https:\/\/express24.ir\/d\/product\/2311-01135\/"},"modified":"2025-10-10T22:43:39","modified_gmt":"2025-10-10T22:43:39","slug":"2311-01135","status":"publish","type":"product","link":"https:\/\/express24.ir\/d\/product\/2311-01135\/","title":{"rendered":"\u0645\u0642\u0627\u0644\u0647 \u062a\u0648\u0644\u06cc\u062f QM1B \u0628\u0627 PySCF \u0631\u0648\u06cc IPU \u0628\u0647 \u0647\u0645\u0631\u0627\u0647 PDF \u0641\u0627\u0631\u0633\u06cc + \u067e\u0627\u062f\u06a9\u0633\u062a \u0635\u0648\u062a\u06cc \u0641\u0627\u0631\u0633\u06cc + \u0648\u06cc\u062f\u06cc\u0648 \u0622\u0645\u0648\u0632\u0634\u06cc \u0641\u0627\u0631\u0633\u06cc"},"content":{"rendered":"<div style=\"background: linear-gradient(135deg, #667eea 0%, #764ba2 100%); padding: 30px; border-radius: 15px; color: white; margin-bottom: 30px;\">\n<h2 style=\"color: white; text-align: center; margin-bottom: 20px;\">\ud83d\udcda \u0645\u0642\u0627\u0644\u0647 \u0639\u0644\u0645\u06cc<\/h2>\n<\/p><\/div>\n<table class=\"paper-info-table\" border=\"1\" cellpadding=\"10\" cellspacing=\"0\" style=\"width: 100%; margin-bottom: 20px; border-collapse: collapse; direction: rtl;\">\n<tr>\n<th style=\"background-color: #1F3A5E; color: white; text-align: right; width: 35%;\">\u0639\u0646\u0648\u0627\u0646 \u0641\u0627\u0631\u0633\u06cc \u0645\u0642\u0627\u0644\u0647<\/th>\n<td style=\"text-align: right; background-color: #f8f9fa; font-weight: bold;\">\u062a\u0648\u0644\u06cc\u062f QM1B \u0628\u0627 PySCF \u0631\u0648\u06cc IPU<\/td>\n<\/tr>\n<tr>\n<th style=\"background-color: #1F3A5E; color: white; text-align: right;\">\u0646\u0648\u06cc\u0633\u0646\u062f\u06af\u0627\u0646<\/th>\n<td style=\"text-align: right; background-color: #ffffff;\">Alexander Mathiasen, Hatem Helal, Kerstin Klaser, Paul Balanca, Josef Dean, Carlo Luschi, Dominique Beaini, Andrew Fitzgibbon, Dominic Masters<\/td>\n<\/tr>\n<tr>\n<th style=\"background-color: #1F3A5E; color: white; text-align: right;\">\u062f\u0633\u062a\u0647\u200c\u0628\u0646\u062f\u06cc \u0639\u0644\u0645\u06cc<\/th>\n<td style=\"text-align: right; background-color: #f8f9fa;\">Machine Learning,Chemical Physics<\/td>\n<\/tr>\n<\/table>\n<div style=\"border: 2px dashed #4CAF50; border-radius: 16px; padding: 20px; background: #f9fff9; font-family: 'IRANSans', sans-serif;\">\r\n  <h2 style=\"color: #2E7D32; margin-top: 0;\">\ud83d\udcd8 \u0645\u062d\u062a\u0648\u0627\u06cc \u0627\u06cc\u0646 \u0645\u0642\u0627\u0644\u0647 \u0622\u0645\u0648\u0632\u0634\u06cc<\/h2>\r\n  <ul style=\"list-style-type: \u2705; padding-left: 20px; font-size: 16px; line-height: 1.8;\">\r\n    <li>\u0634\u0627\u0645\u0644 <strong>\u0641\u0627\u06cc\u0644 \u0627\u0635\u0644\u06cc \u0645\u0642\u0627\u0644\u0647 (PDF \u0627\u0646\u06af\u0644\u06cc\u0633\u06cc)<\/strong><\/li>\r\n    <li>\u0628\u0647 \u0647\u0645\u0631\u0627\u0647 <strong>\u0641\u0627\u06cc\u0644 PDF \u062a\u0648\u0636\u06cc\u062d \u0641\u0627\u0631\u0633\u06cc<\/strong> \u0628\u0627 \u0628\u06cc\u0627\u0646 \u0633\u0627\u062f\u0647 \u0648 \u0631\u0648\u0627\u0646<\/li>\r\n    <li>\u062f\u0627\u0631\u0627\u06cc <strong>\u067e\u0627\u062f\u06a9\u0633\u062a \u0635\u0648\u062a\u06cc \u0641\u0627\u0631\u0633\u06cc<\/strong> \u062a\u0648\u0636\u06cc\u062d \u06a9\u0627\u0645\u0644 \u0645\u0642\u0627\u0644\u0647<\/li>\r\n    <li>\u0628\u0647 \u0647\u0645\u0631\u0627\u0647 <strong>\u0648\u06cc\u062f\u06cc\u0648 \u0622\u0645\u0648\u0632\u0634\u06cc \u0641\u0627\u0631\u0633\u06cc<\/strong> \u0628\u0631\u0627\u06cc \u062f\u0631\u06a9 \u0639\u0645\u06cc\u0642\u200c\u062a\u0631 \u0645\u0641\u0627\u0647\u06cc\u0645 \u0645\u0642\u0627\u0644\u0647<\/li>\r\n  <\/ul>\r\n  <p style=\"color: #388E3C; font-weight: bold; font-size: 18px; margin-top: 20px;\">\r\n    \ud83c\udfaf \u0647\u0645\u0647\u200c\u06cc \u0641\u0627\u06cc\u0644\u200c\u0647\u0627 \u0628\u0627 \u0647\u062f\u0641 \u062f\u0631\u06a9 \u0622\u0633\u0627\u0646 \u0648 \u0633\u0631\u06cc\u0639 \u0645\u0641\u0627\u0647\u06cc\u0645 \u0639\u0644\u0645\u06cc \u0627\u06cc\u0646 \u0645\u0642\u0627\u0644\u0647 \u062a\u0647\u06cc\u0647 \u0634\u062f\u0647\u200c\u0627\u0646\u062f.\r\n  <\/p>\r\n  <p style=\"font-size: 16px; line-height: 1.8;\">\r\n    \u0686\u0646\u0627\u0646\u0686\u0647 \u062f\u0631 <strong>\u062f\u0627\u0646\u0644\u0648\u062f \u0641\u0627\u06cc\u0644\u200c\u0647\u0627<\/strong> \u0628\u0627 \u0645\u0634\u06a9\u0644\u06cc \u0645\u0648\u0627\u062c\u0647 \u0634\u062f\u06cc\u062f\u060c \u0644\u0637\u0641\u0627\u064b \u0627\u0632 \u0637\u0631\u06cc\u0642 \u0648\u0627\u062a\u0633\u200c\u0627\u067e \u0628\u0627 \u0634\u0645\u0627\u0631\u0647 \r\n    <strong>09395106248<\/strong> \u06cc\u0627 \u0627\u0632 \u0637\u0631\u06cc\u0642 \u0622\u06cc\u062f\u06cc \u062a\u0644\u06af\u0631\u0627\u0645 \r\n    <strong>@ma_limbs<\/strong> \u067e\u06cc\u0627\u0645 \u062f\u0647\u06cc\u062f \u062a\u0627 \u0644\u06cc\u0646\u06a9\u200c\u0647\u0627 \u0641\u0648\u0631\u0627\u064b \u0628\u0631\u0627\u06cc\u062a\u0627\u0646 \u0645\u062c\u062f\u062f\u0627\u064b \u0627\u0631\u0633\u0627\u0644 \u0634\u0648\u0646\u062f.\r\n  <\/p>\r\n<\/div>\r\n\n<article class=\"violin-complex-pieces\" style=\"font-family: 'Vazirmatn', sans-serif;color: #2E2E2E;line-height: 1.75;max-width: 800px;margin: 40px auto;padding: 30px;background: #FFFFFF;border-radius: 12px;box-shadow: 0 6px 20px rgba(0,0,0,0.05);\">\n<style>\n.violin-complex-pieces h1 { text-align: center; font-size: 2.8rem; color: #1F3A5E; margin-bottom: 24px; }\n.violin-complex-pieces h2 { position: relative; font-size: 1.9rem; color: #243A5E; margin-top: 36px; margin-bottom: 16px; padding-bottom: 6px; }\n.violin-complex-pieces h2::after { content: \"\"; position: absolute; left: 0; bottom: 0; width: 60px; height: 4px; background: linear-gradient(90deg,#4A90E2,#50E3C2); border-radius: 2px; }\n.section-box { background: #F7F9FC; border: 1px solid #E0E4E8; border-radius: 8px; padding: 24px; margin-top: 20px; transition: transform 0.2s, box-shadow 0.2s; }\n.section-box:hover { transform: translateY(-4px); box-shadow: 0 8px 24px rgba(42,77,102,0.1); }\n.section-box p, .section-box ul { margin-bottom: 12px; }\nul { margin-left: 24px; }\nul li { margin-bottom: 8px; }\n.highlight { background: #EAF4FF; color: #1F3A5E; padding: 3px 6px; border-radius: 4px; font-weight: bold; }\n<\/style>\n<h1>\u062a\u0648\u0644\u06cc\u062f QM1B \u0628\u0627 PySCF \u0631\u0648\u06cc IPU: \u06af\u0627\u0645\u06cc \u0628\u0644\u0646\u062f \u062f\u0631 \u0634\u06cc\u0645\u06cc \u06a9\u0648\u0627\u0646\u062a\u0648\u0645\u06cc \u0628\u0627 \u062f\u0627\u062f\u0647\u200c\u0647\u0627\u06cc \u0639\u0638\u06cc\u0645<\/h1>\n<div class=\"section-box\">\n<h2>\u0645\u0639\u0631\u0641\u06cc \u0645\u0642\u0627\u0644\u0647 \u0648 \u0627\u0647\u0645\u06cc\u062a \u0622\u0646<\/h2>\n<p>\u062f\u0631 \u0633\u0627\u0644\u200c\u0647\u0627\u06cc \u0627\u062e\u06cc\u0631\u060c \u0638\u0647\u0648\u0631 \u0645\u062f\u0644\u200c\u0647\u0627\u06cc \u0628\u0646\u06cc\u0627\u062f\u06cc (Foundation Models) \u062f\u0631 \u062d\u0648\u0632\u0647\u200c\u0647\u0627\u06cc\u06cc \u0646\u0638\u06cc\u0631 \u0628\u06cc\u0646\u0627\u06cc\u06cc \u06a9\u0627\u0645\u067e\u06cc\u0648\u062a\u0631 (Computer Vision) \u0648 \u067e\u0631\u062f\u0627\u0632\u0634 \u0632\u0628\u0627\u0646 \u0637\u0628\u06cc\u0639\u06cc (Natural Language Processing) \u062a\u062d\u0648\u0644\u0627\u062a \u0639\u0638\u06cc\u0645\u06cc \u0631\u0627 \u062f\u0631 \u0648\u0638\u0627\u06cc\u0641 \u067e\u0627\u06cc\u06cc\u0646\u200c\u062f\u0633\u062a\u06cc \u0628\u0647 \u0627\u0631\u0645\u063a\u0627\u0646 \u0622\u0648\u0631\u062f\u0647 \u0627\u0633\u062a. \u0627\u06cc\u0646 \u067e\u06cc\u0634\u0631\u0641\u062a\u200c\u0647\u0627\u06cc \u0686\u0634\u0645\u06af\u06cc\u0631\u060c \u0639\u0645\u062f\u062a\u0627\u064b \u0645\u0631\u0647\u0648\u0646 \u062f\u0633\u062a\u0631\u0633\u06cc \u0628\u0647 \u0645\u062c\u0645\u0648\u0639\u0647 \u062f\u0627\u062f\u0647\u200c\u0647\u0627\u06cc \u0639\u0638\u06cc\u0645 \u0628\u0627 \u0645\u06cc\u0644\u06cc\u0627\u0631\u062f\u0647\u0627 \u0646\u0645\u0648\u0646\u0647 \u0622\u0645\u0648\u0632\u0634\u06cc \u0628\u0648\u062f\u0647 \u0627\u0633\u062a. \u0628\u0627 \u0627\u06cc\u0646 \u062d\u0627\u0644\u060c \u0634\u06cc\u0645\u06cc \u06a9\u0648\u0627\u0646\u062a\u0648\u0645\u06cc (Quantum Chemistry) \u06a9\u0647 \u067e\u062a\u0627\u0646\u0633\u06cc\u0644 \u06cc\u0627\u062f\u06af\u06cc\u0631\u06cc \u0639\u0645\u06cc\u0642 \u062f\u0631 \u0622\u0646 \u0628\u0633\u06cc\u0627\u0631 \u0628\u0627\u0644\u0627\u0633\u062a\u060c \u0647\u0646\u0648\u0632 \u0627\u0632 \u0645\u0632\u0627\u06cc\u0627\u06cc \u0645\u0634\u0627\u0628\u0647 \u0628\u06cc\u200c\u0628\u0647\u0631\u0647 \u0645\u0627\u0646\u062f\u0647 \u0627\u0633\u062a. \u062f\u0644\u06cc\u0644 \u0627\u0635\u0644\u06cc \u0627\u06cc\u0646 \u0645\u062d\u062f\u0648\u062f\u06cc\u062a\u060c \u0627\u0646\u062f\u0627\u0632\u0647 \u0646\u0633\u0628\u062a\u0627\u064b \u06a9\u0648\u0686\u06a9 \u0645\u062c\u0645\u0648\u0639\u0647 \u062f\u0627\u062f\u0647\u200c\u0647\u0627\u06cc \u0645\u0648\u062c\u0648\u062f \u0627\u0633\u062a \u06a9\u0647 \u0645\u0639\u0645\u0648\u0644\u0627\u064b \u0628\u06cc\u0646 \u06f1\u06f0\u06f0 \u0647\u0632\u0627\u0631 \u062a\u0627 \u06f2\u06f0 \u0645\u06cc\u0644\u06cc\u0648\u0646 \u0646\u0645\u0648\u0646\u0647 \u0622\u0645\u0648\u0632\u0634\u06cc \u062f\u0627\u0631\u0646\u062f. \u0627\u06cc\u0646 \u0645\u062c\u0645\u0648\u0639\u0647 \u062f\u0627\u062f\u0647\u200c\u0647\u0627\u060c \u0628\u0647 \u062f\u0644\u06cc\u0644 \u0648\u0627\u0628\u0633\u062a\u06af\u06cc \u0628\u0647 \u0645\u062d\u0627\u0633\u0628\u0627\u062a \u062f\u0642\u06cc\u0642 \u0648 \u062f\u0631 \u0639\u06cc\u0646 \u062d\u0627\u0644 \u0628\u0633\u06cc\u0627\u0631 \u067e\u0631\u0647\u0632\u06cc\u0646\u0647 \u0646\u0638\u0631\u06cc\u0647 \u062a\u0627\u0628\u0639\u06cc \u0686\u06af\u0627\u0644\u06cc (Density Functional Theory &#8211; DFT) \u0628\u0631\u0627\u06cc \u062a\u0648\u0644\u06cc\u062f \u0628\u0631\u0686\u0633\u0628\u200c\u0647\u0627 (labels)\u060c \u0645\u0642\u06cc\u0627\u0633\u200c\u067e\u0630\u06cc\u0631\u06cc \u0645\u062d\u062f\u0648\u062f\u06cc \u062f\u0627\u0631\u0646\u062f.<\/p>\n<p>\u062a\u0627 \u0628\u0647 \u0627\u0645\u0631\u0648\u0632\u060c \u0645\u062c\u0645\u0648\u0639\u0647 \u062f\u0627\u062f\u0647\u200c\u0647\u0627\u06cc DFT \u0639\u0645\u062f\u062a\u0627\u064b \u0628\u0627 \u0627\u0633\u062a\u0641\u0627\u062f\u0647 \u0627\u0632 \u0627\u0628\u0631\u0631\u0627\u06cc\u0627\u0646\u0647\u200c\u0647\u0627\u06cc \u0645\u0628\u062a\u0646\u06cc \u0628\u0631 CPU \u0627\u06cc\u062c\u0627\u062f \u0634\u062f\u0647\u200c\u0627\u0646\u062f \u0648 \u0627\u0632 \u0642\u0627\u0628\u0644\u06cc\u062a\u200c\u0647\u0627\u06cc \u0634\u062a\u0627\u0628\u200c\u062f\u0647\u0646\u062f\u0647\u200c\u0647\u0627\u06cc \u0633\u062e\u062a\u200c\u0627\u0641\u0632\u0627\u0631\u06cc \u0628\u0647\u0631\u0647\u200c\u0628\u0631\u062f\u0627\u0631\u06cc \u0646\u06a9\u0631\u062f\u0647\u200c\u0627\u0646\u062f. \u0645\u0642\u0627\u0644\u0647 <span class=\"highlight\">&#8220;Generating QM1B with PySCF$_{text{IPU}}$&#8221;<\/span> \u0628\u0627 \u0647\u062f\u0641 \u0631\u0641\u0639 \u0627\u06cc\u0646 \u0646\u0642\u06cc\u0635\u0647\u060c \u06af\u0627\u0645 \u0628\u0644\u0646\u062f\u06cc \u062f\u0631 \u062c\u0647\u062a \u0627\u0633\u062a\u0641\u0627\u062f\u0647 \u0627\u0632 \u0634\u062a\u0627\u0628\u200c\u062f\u0647\u0646\u062f\u0647\u200c\u0647\u0627\u06cc \u0633\u062e\u062a\u200c\u0627\u0641\u0632\u0627\u0631\u06cc \u0628\u0631\u062f\u0627\u0634\u062a\u0647 \u0627\u0633\u062a. \u0627\u06cc\u0646 \u067e\u0698\u0648\u0647\u0634\u060c \u0628\u0627 \u0645\u0639\u0631\u0641\u06cc \u062a\u0648\u0644\u06cc\u062f\u06a9\u0646\u0646\u062f\u0647 \u062f\u0627\u062f\u0647\u200c\u0627\u06cc \u0628\u0647 \u0646\u0627\u0645 PySCF$_{text{IPU}}$ \u06a9\u0647 \u0627\u0632 \u0648\u0627\u062d\u062f\u0647\u0627\u06cc \u067e\u0631\u062f\u0627\u0632\u0634 \u0647\u0648\u0634\u0645\u0646\u062f (Intelligence Processing Units &#8211; IPUs) \u0628\u0647\u0631\u0647 \u0645\u06cc\u200c\u0628\u0631\u062f\u060c \u0627\u0645\u06a9\u0627\u0646 \u0627\u06cc\u062c\u0627\u062f \u0645\u062c\u0645\u0648\u0639\u0647 \u062f\u0627\u062f\u0647\u200c\u0627\u06cc \u0628\u06cc\u200c\u0633\u0627\u0628\u0642\u0647 \u0628\u0647 \u0646\u0627\u0645 <span class=\"highlight\">QM1B<\/span> \u0631\u0627 \u0641\u0631\u0627\u0647\u0645 \u06a9\u0631\u062f\u0647 \u0627\u0633\u062a. QM1B \u062d\u0627\u0648\u06cc \u06cc\u06a9 \u0645\u06cc\u0644\u06cc\u0627\u0631\u062f \u0646\u0645\u0648\u0646\u0647 \u0622\u0645\u0648\u0632\u0634\u06cc \u0627\u0633\u062a \u06a9\u0647 \u0647\u0631 \u06cc\u06a9 \u0634\u0627\u0645\u0644 \u06f9 \u062a\u0627 \u06f1\u06f1 \u0627\u062a\u0645 \u0633\u0646\u06af\u06cc\u0646 \u0647\u0633\u062a\u0646\u062f.<\/p>\n<p>\u0627\u0647\u0645\u06cc\u062a \u0627\u06cc\u0646 \u0645\u0642\u0627\u0644\u0647 \u0646\u0647 \u062a\u0646\u0647\u0627 \u062f\u0631 \u062d\u062c\u0645 \u0628\u06cc\u200c\u0646\u0638\u06cc\u0631 \u062f\u0627\u062f\u0647\u200c\u0647\u0627\u06cc \u062a\u0648\u0644\u06cc\u062f \u0634\u062f\u0647 \u0627\u0633\u062a\u060c \u0628\u0644\u06a9\u0647 \u062f\u0631 \u0646\u0634\u0627\u0646 \u062f\u0627\u062f\u0646 \u0627\u06cc\u0646 \u0645\u0648\u0636\u0648\u0639 \u0646\u0647\u0641\u062a\u0647 \u0627\u0633\u062a \u06a9\u0647 \u062d\u062a\u06cc \u06cc\u06a9 \u0634\u0628\u06a9\u0647 \u0639\u0635\u0628\u06cc \u067e\u0627\u06cc\u0647 (\u0645\u0627\u0646\u0646\u062f SchNet 9M) \u0645\u06cc\u200c\u062a\u0648\u0627\u0646\u062f \u0628\u0627 \u0635\u0631\u0641\u0627\u064b \u0627\u0641\u0632\u0627\u06cc\u0634 \u062d\u062c\u0645 \u062f\u0627\u062f\u0647\u200c\u0647\u0627\u06cc \u0622\u0645\u0648\u0632\u0634\u06cc\u060c \u0628\u062f\u0648\u0646 \u0646\u06cc\u0627\u0632 \u0628\u0647 \u0633\u0648\u06af\u06cc\u0631\u06cc\u200c\u0647\u0627\u06cc \u0627\u0633\u062a\u0642\u0631\u0627\u06cc\u06cc (inductive biases) \u0627\u0636\u0627\u0641\u06cc\u060c \u0639\u0645\u0644\u06a9\u0631\u062f \u062e\u0648\u062f \u0631\u0627 \u0628\u0647 \u0637\u0648\u0631 \u0642\u0627\u0628\u0644 \u062a\u0648\u062c\u0647\u06cc \u0628\u0647\u0628\u0648\u062f \u0628\u062e\u0634\u062f. \u0627\u06cc\u0646 \u06cc\u0627\u0641\u062a\u0647\u060c \u0627\u0641\u0642\u200c\u0647\u0627\u06cc \u062c\u062f\u06cc\u062f\u06cc \u0631\u0627 \u0628\u0631\u0627\u06cc \u06a9\u0627\u0631\u0628\u0631\u062f \u06cc\u0627\u062f\u06af\u06cc\u0631\u06cc \u0639\u0645\u06cc\u0642 \u062f\u0631 \u0634\u06cc\u0645\u06cc \u06a9\u0648\u0627\u0646\u062a\u0648\u0645\u06cc \u0645\u06cc\u200c\u06af\u0634\u0627\u06cc\u062f \u0648 \u0628\u0647 \u062f\u0627\u0646\u0634\u0645\u0646\u062f\u0627\u0646 \u0627\u062c\u0627\u0632\u0647 \u0645\u06cc\u200c\u062f\u0647\u062f \u062a\u0627 \u0628\u0627 \u0627\u0633\u062a\u0641\u0627\u062f\u0647 \u0627\u0632 \u062f\u0627\u062f\u0647\u200c\u0647\u0627\u06cc \u0639\u0638\u06cc\u0645\u060c \u0645\u062f\u0644\u200c\u0647\u0627\u06cc\u06cc \u0628\u0627 \u062f\u0642\u062a \u0648 \u0642\u0627\u0628\u0644\u06cc\u062a \u062a\u0639\u0645\u06cc\u0645\u200c\u067e\u0630\u06cc\u0631\u06cc \u0628\u0627\u0644\u0627\u062a\u0631 \u062a\u0648\u0633\u0639\u0647 \u062f\u0647\u0646\u062f.<\/p>\n<\/p><\/div>\n<div class=\"section-box\">\n<h2>\u0646\u0648\u06cc\u0633\u0646\u062f\u06af\u0627\u0646 \u0648 \u0632\u0645\u06cc\u0646\u0647 \u062a\u062d\u0642\u06cc\u0642<\/h2>\n<p>\u0627\u06cc\u0646 \u062a\u062d\u0642\u06cc\u0642 \u067e\u06cc\u0634\u06af\u0627\u0645\u0627\u0646\u0647 \u062a\u0648\u0633\u0637 \u062a\u06cc\u0645\u06cc \u0627\u0632 \u0645\u062a\u062e\u0635\u0635\u0627\u0646 \u0628\u0631\u062c\u0633\u062a\u0647 \u062f\u0631 \u062d\u0648\u0632\u0647\u200c\u0647\u0627\u06cc \u06cc\u0627\u062f\u06af\u06cc\u0631\u06cc \u0645\u0627\u0634\u06cc\u0646 \u0648 \u0641\u06cc\u0632\u06cc\u06a9 \u0634\u06cc\u0645\u06cc\u0627\u06cc\u06cc \u0627\u0646\u062c\u0627\u0645 \u0634\u062f\u0647 \u0627\u0633\u062a. \u0646\u0648\u06cc\u0633\u0646\u062f\u06af\u0627\u0646 \u0627\u06cc\u0646 \u0645\u0642\u0627\u0644\u0647 \u0639\u0628\u0627\u0631\u062a\u0646\u062f \u0627\u0632:<\/p>\n<ul>\n<li>Alexander Mathiasen<\/li>\n<li>Hatem Helal<\/li>\n<li>Kerstin Klaser<\/li>\n<li>Paul Balanca<\/li>\n<li>Josef Dean<\/li>\n<li>Carlo Luschi<\/li>\n<li>Dominique Beaini<\/li>\n<li>Andrew Fitzgibbon<\/li>\n<li>Dominic Masters<\/li>\n<\/ul>\n<p>\u0627\u06cc\u0646 \u0641\u0647\u0631\u0633\u062a \u0627\u0632 \u0646\u0648\u06cc\u0633\u0646\u062f\u06af\u0627\u0646\u060c \u062a\u0631\u06a9\u06cc\u0628\u06cc \u0627\u0632 \u067e\u0698\u0648\u0647\u0634\u06af\u0631\u0627\u0646 \u0628\u0627 \u067e\u06cc\u0634\u06cc\u0646\u0647\u200c\u0647\u0627\u06cc \u0645\u062a\u0646\u0648\u0639 \u062f\u0631 \u06cc\u0627\u062f\u06af\u06cc\u0631\u06cc \u0645\u0627\u0634\u06cc\u0646\u060c \u0634\u06cc\u0645\u06cc \u06a9\u0648\u0627\u0646\u062a\u0648\u0645\u06cc \u0648 \u0645\u0647\u0646\u062f\u0633\u06cc \u0633\u062e\u062a\u200c\u0627\u0641\u0632\u0627\u0631 \u0631\u0627 \u0646\u0634\u0627\u0646 \u0645\u06cc\u200c\u062f\u0647\u062f. \u0632\u0645\u06cc\u0646\u0647\u200c\u0647\u0627\u06cc \u0627\u0635\u0644\u06cc \u062a\u062d\u0642\u06cc\u0642 \u0634\u0627\u0645\u0644 <span class=\"highlight\">\u06cc\u0627\u062f\u06af\u06cc\u0631\u06cc \u0645\u0627\u0634\u06cc\u0646 (Machine Learning)<\/span> \u0648 <span class=\"highlight\">\u0641\u06cc\u0632\u06cc\u06a9 \u0634\u06cc\u0645\u06cc\u0627\u06cc\u06cc (Chemical Physics)<\/span> \u0627\u0633\u062a. \u0627\u06cc\u0646 \u062a\u0631\u06a9\u06cc\u0628 \u0627\u0632 \u062a\u062e\u0635\u0635\u200c\u0647\u0627 \u0628\u0631\u0627\u06cc \u067e\u0631\u062f\u0627\u062e\u062a\u0646 \u0628\u0647 \u0686\u0627\u0644\u0634\u200c\u0647\u0627\u06cc \u0645\u062d\u0627\u0633\u0628\u0627\u062a\u06cc \u0634\u06cc\u0645\u06cc \u06a9\u0648\u0627\u0646\u062a\u0648\u0645\u06cc \u0628\u0627 \u0627\u0633\u062a\u0641\u0627\u062f\u0647 \u0627\u0632 \u0631\u0648\u06cc\u06a9\u0631\u062f\u0647\u0627\u06cc \u0646\u0648\u06cc\u0646 \u06cc\u0627\u062f\u06af\u06cc\u0631\u06cc \u0645\u0627\u0634\u06cc\u0646 \u0636\u0631\u0648\u0631\u06cc \u0627\u0633\u062a.<\/p>\n<p>\u0627\u06cc\u0646 \u067e\u0698\u0648\u0647\u0634\u060c \u062f\u0631 \u062a\u0642\u0627\u0637\u0639 \u0628\u06cc\u0646 \u0627\u06cc\u0646 \u062f\u0648 \u062d\u0648\u0632\u0647\u060c \u0628\u0647 \u062f\u0646\u0628\u0627\u0644 \u0628\u0631\u0647\u0645\u200c\u06a9\u0646\u0634\u200c\u0647\u0627\u06cc \u0645\u0648\u0644\u06a9\u0648\u0644\u06cc\u060c \u0648\u06cc\u0698\u06af\u06cc\u200c\u0647\u0627\u06cc \u0645\u0648\u0627\u062f \u0648 \u062f\u06cc\u0646\u0627\u0645\u06cc\u06a9 \u0648\u0627\u06a9\u0646\u0634\u200c\u0647\u0627\u06cc \u0634\u06cc\u0645\u06cc\u0627\u06cc\u06cc \u0628\u0627 \u0627\u0633\u062a\u0641\u0627\u062f\u0647 \u0627\u0632 \u0642\u062f\u0631\u062a \u0645\u062d\u0627\u0633\u0628\u0627\u062a\u06cc \u0648 \u0627\u0644\u06af\u0648\u0631\u06cc\u062a\u0645\u200c\u0647\u0627\u06cc \u0647\u0648\u0634 \u0645\u0635\u0646\u0648\u0639\u06cc \u0627\u0633\u062a. \u0628\u0647 \u0637\u0648\u0631 \u062e\u0627\u0635\u060c \u0627\u0633\u062a\u0641\u0627\u062f\u0647 \u0627\u0632 \u0645\u062f\u0644\u200c\u0647\u0627\u06cc \u06cc\u0627\u062f\u06af\u06cc\u0631\u06cc \u0639\u0645\u06cc\u0642 \u0628\u0631\u0627\u06cc \u067e\u06cc\u0634\u200c\u0628\u06cc\u0646\u06cc \u062f\u0642\u06cc\u0642 \u0648 \u0633\u0631\u06cc\u0639 \u0646\u062a\u0627\u06cc\u062c \u0634\u06cc\u0645\u06cc\u0627\u06cc\u06cc \u06a9\u0647 \u062f\u0631 \u062d\u0627\u0644\u062a \u0639\u0627\u062f\u06cc \u0646\u06cc\u0627\u0632\u0645\u0646\u062f \u0645\u062d\u0627\u0633\u0628\u0627\u062a DFT \u067e\u0631\u0647\u0632\u06cc\u0646\u0647 \u0647\u0633\u062a\u0646\u062f\u060c \u0647\u062f\u0641 \u0627\u0635\u0644\u06cc \u0627\u0633\u062a. \u0645\u0634\u0627\u0631\u06a9\u062a Graphcore (\u06a9\u0647 \u0627\u0632 \u0637\u0631\u06cc\u0642 PySCF$_{text{IPU}}$ \u0648 \u0644\u06cc\u0646\u06a9 \u06af\u06cc\u062a\u200c\u0647\u0627\u0628 \u0645\u0642\u0627\u0644\u0647 \u0645\u0634\u062e\u0635 \u0627\u0633\u062a) \u0646\u06cc\u0632 \u0646\u0634\u0627\u0646\u200c\u062f\u0647\u0646\u062f\u0647 \u062a\u0645\u0631\u06a9\u0632 \u0628\u0631 \u062a\u0648\u0633\u0639\u0647 \u0648 \u0628\u0647\u06cc\u0646\u0647\u200c\u0633\u0627\u0632\u06cc \u0633\u062e\u062a\u200c\u0627\u0641\u0632\u0627\u0631 \u0628\u0631\u0627\u06cc \u0628\u0627\u0631\u0647\u0627\u06cc \u06a9\u0627\u0631\u06cc \u062e\u0627\u0635 \u06cc\u0627\u062f\u06af\u06cc\u0631\u06cc \u0645\u0627\u0634\u06cc\u0646 \u0648 \u0645\u062d\u0627\u0633\u0628\u0627\u062a \u0639\u0644\u0645\u06cc \u0627\u0633\u062a.<\/p>\n<p>\u0627\u06cc\u0646 \u0632\u0645\u06cc\u0646\u0647 \u062a\u062d\u0642\u06cc\u0642\u0627\u062a\u06cc \u0628\u0647 \u0633\u0631\u0639\u062a \u062f\u0631 \u062d\u0627\u0644 \u0631\u0634\u062f \u0627\u0633\u062a \u0648 \u067e\u062a\u0627\u0646\u0633\u06cc\u0644 \u0645\u062a\u062d\u0648\u0644 \u06a9\u0631\u062f\u0646 \u0637\u0631\u0627\u062d\u06cc \u062f\u0627\u0631\u0648\u060c \u06a9\u0634\u0641 \u0645\u0648\u0627\u062f \u062c\u062f\u06cc\u062f \u0648 \u062a\u0648\u0633\u0639\u0647 \u06a9\u0627\u062a\u0627\u0644\u06cc\u0632\u0648\u0631\u0647\u0627\u06cc \u06a9\u0627\u0631\u0622\u0645\u062f\u062a\u0631 \u0631\u0627 \u062f\u0627\u0631\u062f. \u0627\u06cc\u0646 \u062a\u06cc\u0645 \u0628\u0627 \u0628\u0647\u0631\u0647\u200c\u06af\u06cc\u0631\u06cc \u0627\u0632 \u0634\u062a\u0627\u0628\u200c\u062f\u0647\u0646\u062f\u0647\u200c\u0647\u0627\u06cc \u0633\u062e\u062a\u200c\u0627\u0641\u0632\u0627\u0631\u06cc \u067e\u06cc\u0634\u0631\u0641\u062a\u0647\u060c \u0645\u062d\u062f\u0648\u062f\u06cc\u062a\u200c\u0647\u0627\u06cc \u0645\u0642\u06cc\u0627\u0633\u200c\u067e\u0630\u06cc\u0631\u06cc \u0631\u0627 \u06a9\u0647 \u067e\u06cc\u0634 \u0627\u0632 \u0627\u06cc\u0646 \u0633\u062f \u0631\u0627\u0647 \u067e\u06cc\u0634\u0631\u0641\u062a \u0628\u0648\u062f\u0646\u062f\u060c \u0628\u0631\u062f\u0627\u0634\u062a\u0647\u200c\u0627\u0646\u062f.<\/p>\n<\/p><\/div>\n<div class=\"section-box\">\n<h2>\u0686\u06a9\u06cc\u062f\u0647 \u0648 \u062e\u0644\u0627\u0635\u0647 \u0645\u062d\u062a\u0648\u0627<\/h2>\n<p>\u0645\u0634\u06a9\u0644 \u0627\u0635\u0644\u06cc \u06a9\u0647 \u0627\u06cc\u0646 \u0645\u0642\u0627\u0644\u0647 \u0628\u0647 \u0622\u0646 \u0645\u06cc\u200c\u067e\u0631\u062f\u0627\u0632\u062f\u060c \u0627\u0646\u062f\u0627\u0632\u0647 \u0646\u0627\u06a9\u0627\u0641\u06cc \u0645\u062c\u0645\u0648\u0639\u0647 \u062f\u0627\u062f\u0647\u200c\u0647\u0627\u06cc \u0645\u0648\u062c\u0648\u062f \u062f\u0631 \u0634\u06cc\u0645\u06cc \u06a9\u0648\u0627\u0646\u062a\u0648\u0645\u06cc \u0627\u0633\u062a \u06a9\u0647 \u067e\u06cc\u0634\u0631\u0641\u062a \u06cc\u0627\u062f\u06af\u06cc\u0631\u06cc \u0639\u0645\u06cc\u0642 \u0631\u0627 \u062f\u0631 \u0627\u06cc\u0646 \u062d\u0648\u0632\u0647 \u0645\u062d\u062f\u0648\u062f \u06a9\u0631\u062f\u0647 \u0627\u0633\u062a. \u062f\u0631 \u062d\u0627\u0644\u06cc \u06a9\u0647 \u062d\u0648\u0632\u0647\u200c\u0647\u0627\u06cc\u06cc \u0645\u0627\u0646\u0646\u062f \u0628\u06cc\u0646\u0627\u06cc\u06cc \u06a9\u0627\u0645\u067e\u06cc\u0648\u062a\u0631 \u0648 \u067e\u0631\u062f\u0627\u0632\u0634 \u0632\u0628\u0627\u0646 \u0637\u0628\u06cc\u0639\u06cc \u0627\u0632 \u0645\u06cc\u0644\u06cc\u0627\u0631\u062f\u0647\u0627 \u0646\u0645\u0648\u0646\u0647 \u0622\u0645\u0648\u0632\u0634\u06cc \u0628\u0647\u0631\u0647 \u0645\u06cc\u200c\u0628\u0631\u0646\u062f\u060c \u0645\u062c\u0645\u0648\u0639\u0647 \u062f\u0627\u062f\u0647\u200c\u0647\u0627\u06cc \u0634\u06cc\u0645\u06cc \u06a9\u0648\u0627\u0646\u062a\u0648\u0645\u06cc \u06a9\u0647 \u0628\u0631\u0686\u0633\u0628\u200c\u0647\u0627\u06cc \u0622\u0646\u200c\u0647\u0627 \u0627\u0632 \u0637\u0631\u06cc\u0642 \u0645\u062d\u0627\u0633\u0628\u0627\u062a \u0646\u0638\u0631\u06cc\u0647 \u062a\u0627\u0628\u0639\u06cc \u0686\u06af\u0627\u0644\u06cc (DFT) \u0628\u0647 \u062f\u0633\u062a \u0645\u06cc\u200c\u0622\u06cc\u062f\u060c \u0628\u0647 \u062f\u0644\u06cc\u0644 \u0628\u0627\u0631 \u0645\u062d\u0627\u0633\u0628\u0627\u062a\u06cc \u0628\u0627\u0644\u0627\u06cc DFT\u060c \u062f\u0631 \u0645\u062d\u062f\u0648\u062f\u0647 \u0635\u062f\u0647\u0627 \u0647\u0632\u0627\u0631 \u062a\u0627 \u0686\u0646\u062f \u062f\u0647 \u0645\u06cc\u0644\u06cc\u0648\u0646 \u0646\u0645\u0648\u0646\u0647 \u0628\u0627\u0642\u06cc \u0645\u0627\u0646\u062f\u0647\u200c\u0627\u0646\u062f. \u0627\u06cc\u0646 \u0645\u062d\u0627\u0633\u0628\u0627\u062a \u062a\u0627 \u067e\u06cc\u0634 \u0627\u0632 \u0627\u06cc\u0646 \u0639\u0645\u062f\u062a\u0627\u064b \u0628\u0627 \u0627\u0628\u0631\u0631\u0627\u06cc\u0627\u0646\u0647\u200c\u0647\u0627\u06cc CPU \u0645\u062d\u0648\u0631 \u0648 \u0628\u062f\u0648\u0646 \u0628\u0647\u0631\u0647\u200c\u06af\u06cc\u0631\u06cc \u0627\u0632 \u0634\u062a\u0627\u0628\u200c\u062f\u0647\u0646\u062f\u0647\u200c\u0647\u0627\u06cc \u0633\u062e\u062a\u200c\u0627\u0641\u0632\u0627\u0631\u06cc \u0627\u0646\u062c\u0627\u0645 \u0645\u06cc\u200c\u0634\u062f\u0646\u062f.<\/p>\n<p>\u0646\u0648\u06cc\u0633\u0646\u062f\u06af\u0627\u0646 \u062f\u0631 \u0627\u06cc\u0646 \u0645\u0642\u0627\u0644\u0647\u060c \u0628\u0631\u0627\u06cc \u0627\u0648\u0644\u06cc\u0646 \u0628\u0627\u0631 \u06af\u0627\u0645\u06cc \u0645\u0647\u0645 \u062f\u0631 \u062c\u0647\u062a \u0627\u0633\u062a\u0641\u0627\u062f\u0647 \u0627\u0632 \u0634\u062a\u0627\u0628\u200c\u062f\u0647\u0646\u062f\u0647\u200c\u0647\u0627\u06cc \u0633\u062e\u062a\u200c\u0627\u0641\u0632\u0627\u0631\u06cc \u0628\u0631\u062f\u0627\u0634\u062a\u0647\u200c\u0627\u0646\u062f. \u0622\u0646\u200c\u0647\u0627 \u0627\u0628\u0632\u0627\u0631 <span class=\"highlight\">PySCF$_{text{IPU}}$<\/span> \u0631\u0627 \u0645\u0639\u0631\u0641\u06cc \u0645\u06cc\u200c\u06a9\u0646\u0646\u062f \u06a9\u0647 \u06cc\u06a9 \u062a\u0648\u0644\u06cc\u062f\u06a9\u0646\u0646\u062f\u0647 \u062f\u0627\u062f\u0647 \u06a9\u0627\u0631\u0622\u0645\u062f \u0628\u0648\u062f\u0647 \u0648 \u0628\u0631 \u0631\u0648\u06cc \u0648\u0627\u062d\u062f\u0647\u0627\u06cc \u067e\u0631\u062f\u0627\u0632\u0634 \u0647\u0648\u0634\u0645\u0646\u062f (IPUs) \u0627\u062c\u0631\u0627 \u0645\u06cc\u200c\u0634\u0648\u062f. \u0627\u06cc\u0646 \u0627\u0628\u0632\u0627\u0631 \u0628\u0647 \u0622\u0646\u200c\u0647\u0627 \u0627\u0645\u06a9\u0627\u0646 \u062f\u0627\u062f\u0647 \u0627\u0633\u062a \u062a\u0627 \u0645\u062c\u0645\u0648\u0639\u0647 \u062f\u0627\u062f\u0647\u200c\u0627\u06cc \u062c\u062f\u06cc\u062f \u0648 \u0628\u06cc\u200c\u0646\u0638\u06cc\u0631 \u0628\u0647 \u0646\u0627\u0645 <span class=\"highlight\">QM1B<\/span> \u0631\u0627 \u0627\u06cc\u062c\u0627\u062f \u06a9\u0646\u0646\u062f. \u0627\u06cc\u0646 \u0645\u062c\u0645\u0648\u0639\u0647 \u062f\u0627\u062f\u0647 \u0634\u0627\u0645\u0644 <span class=\"highlight\">\u06cc\u06a9 \u0645\u06cc\u0644\u06cc\u0627\u0631\u062f<\/span> \u0646\u0645\u0648\u0646\u0647 \u0622\u0645\u0648\u0632\u0634\u06cc \u0627\u0633\u062a \u06a9\u0647 \u0647\u0631 \u0646\u0645\u0648\u0646\u0647 \u0633\u0627\u062e\u062a\u0627\u0631 \u0645\u0648\u0644\u06a9\u0648\u0644\u06cc \u0628\u0627 \u06f9 \u062a\u0627 \u06f1\u06f1 \u0627\u062a\u0645 \u0633\u0646\u06af\u06cc\u0646 \u0631\u0627 \u062a\u0648\u0635\u06cc\u0641 \u0645\u06cc\u200c\u06a9\u0646\u062f.<\/p>\n<p>\u0628\u0631\u0627\u06cc \u0646\u0634\u0627\u0646 \u062f\u0627\u062f\u0646 \u062a\u0623\u062b\u06cc\u0631 \u0627\u06cc\u0646 \u0645\u062c\u0645\u0648\u0639\u0647 \u062f\u0627\u062f\u0647 \u0639\u0638\u06cc\u0645\u060c \u0646\u0648\u06cc\u0633\u0646\u062f\u06af\u0627\u0646 \u0627\u0632 \u06cc\u06a9 \u0634\u0628\u06a9\u0647 \u0639\u0635\u0628\u06cc \u067e\u0627\u06cc\u0647 \u0628\u0647 \u0646\u0627\u0645 <span class=\"highlight\">SchNet 9M<\/span> \u0627\u0633\u062a\u0641\u0627\u062f\u0647 \u06a9\u0631\u062f\u0647\u200c\u0627\u0646\u062f. \u0646\u062a\u0627\u06cc\u062c \u0628\u0647 \u0648\u0636\u0648\u062d \u0646\u0634\u0627\u0646 \u0645\u06cc\u200c\u062f\u0647\u062f \u06a9\u0647 \u0639\u0645\u0644\u06a9\u0631\u062f \u0627\u06cc\u0646 \u0634\u0628\u06a9\u0647 \u0639\u0635\u0628\u06cc \u0635\u0631\u0641\u0627\u064b \u0628\u0627 \u0627\u0641\u0632\u0627\u06cc\u0634 \u062d\u062c\u0645 \u062f\u0627\u062f\u0647\u200c\u0647\u0627\u06cc \u0622\u0645\u0648\u0632\u0634\u06cc\u060c \u0628\u062f\u0648\u0646 \u0646\u06cc\u0627\u0632 \u0628\u0647 \u0647\u06cc\u0686\u06af\u0648\u0646\u0647 \u0633\u0648\u06af\u06cc\u0631\u06cc \u0627\u0633\u062a\u0642\u0631\u0627\u06cc\u06cc \u0627\u0636\u0627\u0641\u06cc \u06cc\u0627 \u062a\u063a\u06cc\u06cc\u0631 \u062f\u0631 \u0645\u0639\u0645\u0627\u0631\u06cc \u0645\u062f\u0644\u060c \u0628\u0647\u0628\u0648\u062f \u0645\u06cc\u200c\u06cc\u0627\u0628\u062f. \u0627\u06cc\u0646 \u06cc\u06a9 \u062f\u0633\u062a\u0627\u0648\u0631\u062f \u06a9\u0644\u06cc\u062f\u06cc \u0627\u0633\u062a\u060c \u0632\u06cc\u0631\u0627 \u062a\u0623\u06cc\u06cc\u062f \u0645\u06cc\u200c\u06a9\u0646\u062f \u06a9\u0647 \u0645\u0642\u06cc\u0627\u0633\u200c\u067e\u0630\u06cc\u0631\u06cc \u062f\u0627\u062f\u0647\u200c\u0647\u0627\u060c \u0647\u0645\u0627\u0646\u0646\u062f \u0633\u0627\u06cc\u0631 \u062d\u0648\u0632\u0647\u200c\u0647\u0627\u06cc \u06cc\u0627\u062f\u06af\u06cc\u0631\u06cc \u0639\u0645\u06cc\u0642\u060c \u0645\u06cc\u200c\u062a\u0648\u0627\u0646\u062f \u0645\u0648\u062a\u0648\u0631 \u0645\u062d\u0631\u06a9 \u067e\u06cc\u0634\u0631\u0641\u062a \u062f\u0631 \u0634\u06cc\u0645\u06cc \u06a9\u0648\u0627\u0646\u062a\u0648\u0645\u06cc \u0628\u0627\u0634\u062f.<\/p>\n<p>\u0627\u06cc\u0646 \u0645\u0642\u0627\u0644\u0647 \u0647\u0645\u0686\u0646\u06cc\u0646 \u0645\u062d\u062f\u0648\u062f\u06cc\u062a\u200c\u0647\u0627\u06cc QM1B \u0631\u0627 \u0628\u0631\u062c\u0633\u062a\u0647 \u06a9\u0631\u062f\u0647 \u0648 \u0628\u0631 <span class=\"highlight\">&#8220;\u0648\u0636\u0648\u062d \u067e\u0627\u06cc\u06cc\u0646&#8221; (low-resolution)<\/span> \u06af\u0632\u06cc\u0646\u0647\u200c\u0647\u0627\u06cc DFT \u0627\u0646\u062a\u062e\u0627\u0628\u06cc \u0628\u0631\u0627\u06cc \u062a\u0648\u0644\u06cc\u062f \u062f\u0627\u062f\u0647\u200c\u0647\u0627 \u062a\u0623\u06a9\u06cc\u062f \u0645\u06cc\u200c\u06a9\u0646\u062f. \u0627\u06cc\u0646 \u0646\u06a9\u062a\u0647 \u0646\u0647 \u062a\u0646\u0647\u0627 \u0628\u0647 \u0639\u0646\u0648\u0627\u0646 \u06cc\u06a9 \u0647\u0634\u062f\u0627\u0631 \u0628\u0631\u0627\u06cc \u0645\u062d\u0642\u0642\u0627\u0646 \u0622\u06cc\u0646\u062f\u0647 \u0645\u0637\u0631\u062d \u0634\u062f\u0647 \u0627\u0633\u062a \u062a\u0627 \u0627\u0632 QM1B \u0628\u0647 \u0637\u0648\u0631 \u0645\u0633\u0626\u0648\u0644\u0627\u0646\u0647 \u0627\u0633\u062a\u0641\u0627\u062f\u0647 \u06a9\u0646\u0646\u062f\u060c \u0628\u0644\u06a9\u0647 \u0628\u0647 \u0639\u0646\u0648\u0627\u0646 \u0627\u0646\u06af\u06cc\u0632\u0647\u200c\u0627\u06cc \u0628\u0631\u0627\u06cc \u0627\u06cc\u062c\u0627\u062f \u0645\u062c\u0645\u0648\u0639\u0647 \u062f\u0627\u062f\u0647\u200c\u0647\u0627\u06cc \u062d\u062a\u06cc \u0628\u0632\u0631\u06af\u200c\u062a\u0631 \u0648 \u062f\u0642\u06cc\u0642\u200c\u062a\u0631 \u062f\u0631 \u0622\u06cc\u0646\u062f\u0647 \u0639\u0645\u0644 \u0645\u06cc\u200c\u06a9\u0646\u062f. \u06a9\u062f \u0648 \u0645\u062c\u0645\u0648\u0639\u0647 \u062f\u0627\u062f\u0647 \u062a\u0648\u0644\u06cc\u062f \u0634\u062f\u0647 \u0628\u0647 \u0635\u0648\u0631\u062a \u0639\u0645\u0648\u0645\u06cc \u062f\u0631 GitHub \u062f\u0631 \u062f\u0633\u062a\u0631\u0633 \u0647\u0633\u062a\u0646\u062f (http:\/\/github.com\/graphcore-research\/pyscf-ipu)\u060c \u06a9\u0647 \u062e\u0648\u062f \u06af\u0627\u0645 \u062f\u06cc\u06af\u0631\u06cc \u062f\u0631 \u062c\u0647\u062a \u062a\u0634\u0648\u06cc\u0642 \u062a\u062d\u0642\u06cc\u0642\u0627\u062a \u0622\u062a\u06cc \u0627\u0633\u062a.<\/p>\n<\/p><\/div>\n<div class=\"section-box\">\n<h2>\u0631\u0648\u0634\u200c\u0634\u0646\u0627\u0633\u06cc \u062a\u062d\u0642\u06cc\u0642<\/h2>\n<p>\u0631\u0648\u0634\u200c\u0634\u0646\u0627\u0633\u06cc \u0628\u0647 \u06a9\u0627\u0631 \u06af\u0631\u0641\u062a\u0647 \u0634\u062f\u0647 \u062f\u0631 \u0627\u06cc\u0646 \u0645\u0642\u0627\u0644\u0647\u060c \u0628\u0631 \u0646\u0648\u0622\u0648\u0631\u06cc \u062f\u0631 <span class=\"highlight\">\u0645\u0642\u06cc\u0627\u0633\u200c\u067e\u0630\u06cc\u0631\u06cc \u062a\u0648\u0644\u06cc\u062f \u062f\u0627\u062f\u0647\u200c\u0647\u0627<\/span> \u0628\u0631\u0627\u06cc \u0634\u06cc\u0645\u06cc \u06a9\u0648\u0627\u0646\u062a\u0648\u0645\u06cc \u0628\u0627 \u0627\u0633\u062a\u0641\u0627\u062f\u0647 \u0627\u0632 \u0633\u062e\u062a\u200c\u0627\u0641\u0632\u0627\u0631\u0647\u0627\u06cc \u0634\u062a\u0627\u0628\u200c\u06cc\u0627\u0641\u062a\u0647 \u0645\u062a\u0645\u0631\u06a9\u0632 \u0627\u0633\u062a. \u0647\u0633\u062a\u0647 \u0627\u06cc\u0646 \u0631\u0648\u0634\u200c\u0634\u0646\u0627\u0633\u06cc\u060c \u062a\u0648\u0633\u0639\u0647 \u0627\u0628\u0632\u0627\u0631\u06cc \u0628\u0647 \u0646\u0627\u0645 <span class=\"highlight\">PySCF$_{text{IPU}}$<\/span> \u0627\u0633\u062a.<\/p>\n<h3>PySCF$_{text{IPU}}$: \u0645\u0648\u062a\u0648\u0631 \u062a\u0648\u0644\u06cc\u062f \u062f\u0627\u062f\u0647<\/h3>\n<p>PySCF$_{text{IPU}}$ \u06cc\u06a9 \u062a\u0648\u0644\u06cc\u062f\u06a9\u0646\u0646\u062f\u0647 \u062f\u0627\u062f\u0647 \u0627\u0633\u062a \u06a9\u0647 \u0628\u0647 \u0637\u0648\u0631 \u062e\u0627\u0635 \u0628\u0631\u0627\u06cc \u0628\u0647\u0631\u0647\u200c\u0628\u0631\u062f\u0627\u0631\u06cc \u0627\u0632 \u0642\u062f\u0631\u062a <span class=\"highlight\">\u0648\u0627\u062d\u062f\u0647\u0627\u06cc \u067e\u0631\u062f\u0627\u0632\u0634 \u0647\u0648\u0634\u0645\u0646\u062f (IPUs)<\/span> \u0637\u0631\u0627\u062d\u06cc \u0634\u062f\u0647 \u0627\u0633\u062a. IPU\u0647\u0627 \u067e\u0631\u062f\u0627\u0632\u0646\u062f\u0647\u200c\u0647\u0627\u06cc\u06cc \u0647\u0633\u062a\u0646\u062f \u06a9\u0647 \u0628\u0631\u0627\u06cc \u062d\u062c\u0645\u200c\u0647\u0627\u06cc \u06a9\u0627\u0631\u06cc \u06cc\u0627\u062f\u06af\u06cc\u0631\u06cc \u0645\u0627\u0634\u06cc\u0646 \u0628\u0647\u06cc\u0646\u0647 \u0634\u062f\u0647\u200c\u0627\u0646\u062f \u0648 \u062a\u0648\u0627\u0646\u0627\u06cc\u06cc \u0627\u0646\u062c\u0627\u0645 \u0645\u062d\u0627\u0633\u0628\u0627\u062a \u0645\u0648\u0627\u0632\u06cc \u06af\u0633\u062a\u0631\u062f\u0647 \u0631\u0627 \u062f\u0627\u0631\u0646\u062f. \u0627\u06cc\u0646 \u0648\u06cc\u0698\u06af\u06cc \u0622\u0646\u200c\u0647\u0627 \u0631\u0627 \u0628\u0631\u0627\u06cc \u0645\u062d\u0627\u0633\u0628\u0627\u062a \u0634\u06cc\u0645\u06cc \u06a9\u0648\u0627\u0646\u062a\u0648\u0645\u06cc \u06a9\u0647 \u0630\u0627\u062a\u0627\u064b \u0645\u0648\u0627\u0632\u06cc\u200c\u067e\u0630\u06cc\u0631 \u0648 \u0627\u0632 \u0646\u0638\u0631 \u0645\u062d\u0627\u0633\u0628\u0627\u062a\u06cc \u0633\u0646\u06af\u06cc\u0646 \u0647\u0633\u062a\u0646\u062f\u060c \u0628\u0633\u06cc\u0627\u0631 \u0645\u0646\u0627\u0633\u0628 \u0645\u06cc\u200c\u0633\u0627\u0632\u062f.<\/p>\n<p>\u0645\u062d\u0627\u0633\u0628\u0627\u062a <span class=\"highlight\">\u0646\u0638\u0631\u06cc\u0647 \u062a\u0627\u0628\u0639\u06cc \u0686\u06af\u0627\u0644\u06cc (DFT)<\/span>\u060c \u06a9\u0647 \u0627\u0633\u0627\u0633 \u0628\u0631\u0686\u0633\u0628\u200c\u06af\u0630\u0627\u0631\u06cc \u0646\u0645\u0648\u0646\u0647\u200c\u0647\u0627\u06cc \u0622\u0645\u0648\u0632\u0634\u06cc \u0634\u06cc\u0645\u06cc \u06a9\u0648\u0627\u0646\u062a\u0648\u0645\u06cc \u0631\u0627 \u062a\u0634\u06a9\u06cc\u0644 \u0645\u06cc\u200c\u062f\u0647\u0646\u062f\u060c \u0628\u0647 \u0634\u062f\u062a \u067e\u0631\u0647\u0632\u06cc\u0646\u0647 \u0647\u0633\u062a\u0646\u062f. \u0628\u0631\u0627\u06cc \u0647\u0631 \u0645\u0648\u0644\u06a9\u0648\u0644\u060c DFT \u0646\u06cc\u0627\u0632 \u0628\u0647 \u062d\u0644 \u0645\u0639\u0627\u062f\u0644\u0627\u062a \u067e\u06cc\u0686\u06cc\u062f\u0647 \u0645\u06a9\u0627\u0646\u06cc\u06a9 \u06a9\u0648\u0627\u0646\u062a\u0648\u0645\u06cc \u062f\u0627\u0631\u062f \u062a\u0627 \u0627\u0646\u0631\u0698\u06cc\u060c \u0633\u0627\u062e\u062a\u0627\u0631 \u0627\u0644\u06a9\u062a\u0631\u0648\u0646\u06cc \u0648 \u0633\u0627\u06cc\u0631 \u0648\u06cc\u0698\u06af\u06cc\u200c\u0647\u0627 \u0631\u0627 \u062a\u0639\u06cc\u06cc\u0646 \u06a9\u0646\u062f. \u0627\u06cc\u0646 \u0645\u062d\u0627\u0633\u0628\u0627\u062a\u060c \u062d\u062a\u06cc \u0628\u0631\u0627\u06cc \u0645\u0648\u0644\u06a9\u0648\u0644\u200c\u0647\u0627\u06cc \u06a9\u0648\u0686\u06a9\u060c \u0645\u06cc\u200c\u062a\u0648\u0627\u0646\u0646\u062f \u0633\u0627\u0639\u062a\u200c\u0647\u0627 \u06cc\u0627 \u062d\u062a\u06cc \u0631\u0648\u0632\u0647\u0627 \u0628\u0631 \u0631\u0648\u06cc \u0627\u0628\u0631\u0631\u0627\u06cc\u0627\u0646\u0647\u200c\u0647\u0627\u06cc \u0633\u0646\u062a\u06cc \u0645\u0628\u062a\u0646\u06cc \u0628\u0631 CPU \u0628\u0647 \u0637\u0648\u0644 \u0627\u0646\u062c\u0627\u0645\u0646\u062f.<\/p>\n<p>PySCF$_{text{IPU}}$ \u0628\u0627 \u0627\u0646\u062a\u0642\u0627\u0644 \u0628\u062e\u0634\u200c\u0647\u0627\u06cc\u06cc \u0627\u0632 \u0627\u06cc\u0646 \u0645\u062d\u0627\u0633\u0628\u0627\u062a \u0628\u0647 IPUs\u060c \u062a\u0648\u0627\u0646\u0633\u062a\u0647 \u0627\u0633\u062a \u0627\u06cc\u0646 \u0641\u0631\u0622\u06cc\u0646\u062f \u0631\u0627 \u0628\u0647 \u0637\u0648\u0631 \u0686\u0634\u0645\u06af\u06cc\u0631\u06cc \u062a\u0633\u0631\u06cc\u0639 \u0628\u062e\u0634\u062f. \u0628\u0647 \u062c\u0627\u06cc \u0627\u062c\u0631\u0627\u06cc \u0645\u062d\u0627\u0633\u0628\u0627\u062a \u0645\u062a\u0648\u0627\u0644\u06cc \u06cc\u0627 \u0645\u0648\u0627\u0632\u06cc\u200c\u0633\u0627\u0632\u06cc \u0645\u062d\u062f\u0648\u062f \u0628\u0631 \u0631\u0648\u06cc CPU\u0647\u0627\u060c IPU\u0647\u0627 \u0628\u0627 \u0645\u0639\u0645\u0627\u0631\u06cc \u062e\u0648\u062f \u0627\u062c\u0627\u0632\u0647 \u0645\u06cc\u200c\u062f\u0647\u0646\u062f \u062a\u0627 \u0628\u062e\u0634\u200c\u0647\u0627\u06cc \u0628\u0632\u0631\u06af\u06cc \u0627\u0632 \u0639\u0645\u0644\u06cc\u0627\u062a \u0645\u0627\u062a\u0631\u06cc\u0633\u06cc \u0648 \u062a\u06a9\u0631\u0627\u0631\u0647\u0627\u06cc \u0644\u0627\u0632\u0645 \u0628\u0631\u0627\u06cc DFT \u0628\u0647 \u0635\u0648\u0631\u062a \u06a9\u0627\u0631\u0622\u0645\u062f \u0648 \u0645\u0648\u0627\u0632\u06cc \u0627\u062c\u0631\u0627 \u0634\u0648\u0646\u062f. \u0627\u06cc\u0646 \u0628\u0647\u06cc\u0646\u0647\u200c\u0633\u0627\u0632\u06cc \u0633\u062e\u062a\u200c\u0627\u0641\u0632\u0627\u0631\u06cc \u06a9\u0644\u06cc\u062f \u062f\u0633\u062a\u06cc\u0627\u0628\u06cc \u0628\u0647 \u0645\u0642\u06cc\u0627\u0633 \u0628\u06cc\u200c\u0633\u0627\u0628\u0642\u0647 \u062f\u0631 \u062a\u0648\u0644\u06cc\u062f \u062f\u0627\u062f\u0647\u200c\u0647\u0627 \u0628\u0648\u062f\u0647 \u0627\u0633\u062a.<\/p>\n<h3>\u062a\u0648\u0644\u06cc\u062f \u0645\u062c\u0645\u0648\u0639\u0647 \u062f\u0627\u062f\u0647 QM1B<\/h3>\n<p>\u0628\u0627 \u0627\u0633\u062a\u0641\u0627\u062f\u0647 \u0627\u0632 PySCF$_{text{IPU}}$\u060c \u0646\u0648\u06cc\u0633\u0646\u062f\u06af\u0627\u0646 \u0645\u0648\u0641\u0642 \u0628\u0647 \u062a\u0648\u0644\u06cc\u062f \u0645\u062c\u0645\u0648\u0639\u0647 \u062f\u0627\u062f\u0647 <span class=\"highlight\">QM1B<\/span> \u0634\u062f\u0647\u200c\u0627\u0646\u062f. \u0627\u06cc\u0646 \u0645\u062c\u0645\u0648\u0639\u0647 \u062f\u0627\u062f\u0647 \u0627\u0632 <span class=\"highlight\">\u06cc\u06a9 \u0645\u06cc\u0644\u06cc\u0627\u0631\u062f<\/span> \u0646\u0645\u0648\u0646\u0647 \u0622\u0645\u0648\u0632\u0634\u06cc \u062a\u0634\u06a9\u06cc\u0644 \u0634\u062f\u0647 \u0627\u0633\u062a. \u0647\u0631 \u0646\u0645\u0648\u0646\u0647 \u0645\u0631\u0628\u0648\u0637 \u0628\u0647 \u06cc\u06a9 \u0645\u0648\u0644\u06a9\u0648\u0644 \u0628\u0627 <span class=\"highlight\">\u06f9 \u062a\u0627 \u06f1\u06f1 \u0627\u062a\u0645 \u0633\u0646\u06af\u06cc\u0646<\/span> \u0627\u0633\u062a. \u0627\u0646\u062a\u062e\u0627\u0628 \u0627\u06cc\u0646 \u0645\u062d\u062f\u0648\u062f\u0647 \u0627\u0632 \u0627\u062a\u0645\u200c\u0647\u0627\u060c \u062a\u0631\u06a9\u06cc\u0628\u06cc \u0627\u0632 \u067e\u06cc\u0686\u06cc\u062f\u06af\u06cc \u0645\u0648\u0644\u06a9\u0648\u0644\u06cc \u0648 \u0627\u0645\u06a9\u0627\u0646\u200c\u067e\u0630\u06cc\u0631\u06cc \u0645\u062d\u0627\u0633\u0628\u0627\u062a\u06cc \u0631\u0627 \u0641\u0631\u0627\u0647\u0645 \u0645\u06cc\u200c\u06a9\u0646\u062f.<\/p>\n<p>\u06cc\u06a9\u06cc \u0627\u0632 \u062a\u0635\u0645\u06cc\u0645\u0627\u062a \u0645\u0647\u0645 \u062f\u0631 \u0631\u0648\u0634\u200c\u0634\u0646\u0627\u0633\u06cc\u060c \u0627\u0646\u062a\u062e\u0627\u0628 <span class=\"highlight\">&#8220;\u06af\u0632\u06cc\u0646\u0647\u200c\u0647\u0627\u06cc DFT \u0628\u0627 \u0648\u0636\u0648\u062d \u067e\u0627\u06cc\u06cc\u0646&#8221; (low-resolution DFT options)<\/span> \u0628\u0648\u062f. \u0627\u06cc\u0646 \u0628\u0647 \u0645\u0639\u0646\u0627\u06cc \u0627\u0633\u062a\u0641\u0627\u062f\u0647 \u0627\u0632 \u062a\u0646\u0638\u06cc\u0645\u0627\u062a DFT \u0627\u0633\u062a \u06a9\u0647 \u0627\u06af\u0631\u0686\u0647 \u0628\u0647 \u0627\u0646\u062f\u0627\u0632\u0647 \u062f\u0642\u06cc\u0642\u200c\u062a\u0631\u06cc\u0646 \u0645\u062d\u0627\u0633\u0628\u0627\u062a \u0646\u06cc\u0633\u062a\u0646\u062f\u060c \u0627\u0645\u0627 \u0628\u0647 \u0627\u0646\u062f\u0627\u0632\u0647 \u06a9\u0627\u0641\u06cc \u062f\u0642\u06cc\u0642 \u0647\u0633\u062a\u0646\u062f \u06a9\u0647 \u0627\u0644\u06af\u0648\u0647\u0627\u06cc \u0634\u06cc\u0645\u06cc\u0627\u06cc\u06cc \u0645\u0639\u0646\u06cc\u200c\u062f\u0627\u0631\u06cc \u0631\u0627 \u0627\u0631\u0627\u0626\u0647 \u062f\u0647\u0646\u062f \u0648 \u062f\u0631 \u0639\u06cc\u0646 \u062d\u0627\u0644\u060c \u0627\u0645\u06a9\u0627\u0646 \u0645\u0642\u06cc\u0627\u0633\u200c\u067e\u0630\u06cc\u0631\u06cc \u0628\u0647 \u062d\u062c\u0645 \u06cc\u06a9 \u0645\u06cc\u0644\u06cc\u0627\u0631\u062f \u0646\u0645\u0648\u0646\u0647 \u0631\u0627 \u0641\u0631\u0627\u0647\u0645 \u0622\u0648\u0631\u0646\u062f. \u0627\u06cc\u0646 \u06cc\u06a9 \u062a\u0639\u0627\u062f\u0644 \u0647\u0648\u0634\u0645\u0646\u062f\u0627\u0646\u0647 \u0628\u06cc\u0646 \u062f\u0642\u062a \u0648 \u0645\u0642\u06cc\u0627\u0633\u200c\u067e\u0630\u06cc\u0631\u06cc \u0627\u0633\u062a \u06a9\u0647 \u0628\u0631\u0627\u06cc \u0631\u0633\u06cc\u062f\u0646 \u0628\u0647 \u0627\u06cc\u0646 \u062d\u062c\u0645 \u062f\u0627\u062f\u0647 \u0628\u06cc\u200c\u0633\u0627\u0628\u0642\u0647\u060c \u0636\u0631\u0648\u0631\u06cc \u0628\u0648\u062f. \u0627\u06cc\u0646 \u0627\u0646\u062a\u062e\u0627\u0628 \u0647\u0645\u0686\u0646\u06cc\u0646 \u0645\u06cc\u200c\u062a\u0648\u0627\u0646\u062f \u0628\u0647 \u0639\u0646\u0648\u0627\u0646 \u06cc\u06a9 \u0627\u0646\u06af\u06cc\u0632\u0647 \u0628\u0631\u0627\u06cc \u062a\u0648\u0633\u0639\u0647 \u0631\u0648\u0634\u200c\u0647\u0627\u06cc \u0645\u062d\u0627\u0633\u0628\u0627\u062a\u06cc \u0633\u0631\u06cc\u0639\u200c\u062a\u0631 \u06cc\u0627 \u0633\u062e\u062a\u200c\u0627\u0641\u0632\u0627\u0631\u0647\u0627\u06cc \u0642\u062f\u0631\u062a\u0645\u0646\u062f\u062a\u0631 \u062f\u0631 \u0622\u06cc\u0646\u062f\u0647 \u0628\u0631\u0627\u06cc \u062a\u0648\u0644\u06cc\u062f \u062f\u0627\u062f\u0647\u200c\u0647\u0627\u06cc \u0628\u0627 \u0648\u0636\u0648\u062d \u0628\u0627\u0644\u0627\u062a\u0631 \u0628\u0627 \u062d\u062c\u0645 \u0645\u0634\u0627\u0628\u0647 \u0639\u0645\u0644 \u06a9\u0646\u062f.<\/p>\n<h3>\u0622\u0632\u0645\u0627\u06cc\u0634 \u0628\u0627 \u0634\u0628\u06a9\u0647 \u0639\u0635\u0628\u06cc SchNet 9M<\/h3>\n<p>\u0628\u0631\u0627\u06cc \u0627\u0631\u0632\u06cc\u0627\u0628\u06cc \u062a\u0623\u062b\u06cc\u0631 QM1B\u060c \u0646\u0648\u06cc\u0633\u0646\u062f\u06af\u0627\u0646 \u0627\u0632 \u06cc\u06a9 \u0634\u0628\u06a9\u0647 \u0639\u0635\u0628\u06cc \u067e\u0627\u06cc\u0647 \u0628\u0647 \u0646\u0627\u0645 <span class=\"highlight\">SchNet 9M<\/span> \u0627\u0633\u062a\u0641\u0627\u062f\u0647 \u06a9\u0631\u062f\u0646\u062f. SchNet \u06cc\u06a9 \u0645\u0639\u0645\u0627\u0631\u06cc \u0634\u0628\u06a9\u0647 \u0639\u0635\u0628\u06cc \u0645\u0634\u0647\u0648\u0631 \u0628\u0631\u0627\u06cc \u067e\u06cc\u0634\u200c\u0628\u06cc\u0646\u06cc \u0648\u06cc\u0698\u06af\u06cc\u200c\u0647\u0627\u06cc \u0645\u0648\u0644\u06a9\u0648\u0644\u06cc \u0627\u0633\u062a \u06a9\u0647 \u0628\u0631 \u0627\u0633\u0627\u0633 \u06af\u0631\u0627\u0641 \u0645\u0648\u0644\u06a9\u0648\u0644\u06cc \u0639\u0645\u0644 \u0645\u06cc\u200c\u06a9\u0646\u062f. \u0646\u06a9\u062a\u0647 \u06a9\u0644\u06cc\u062f\u06cc \u062f\u0631 \u0627\u06cc\u0646\u062c\u0627 \u0627\u06cc\u0646 \u0627\u0633\u062a \u06a9\u0647 \u0647\u06cc\u0686 \u062a\u063a\u06cc\u06cc\u0631 \u0633\u0627\u062e\u062a\u0627\u0631\u06cc \u06cc\u0627 \u0627\u0636\u0627\u0641\u0647 \u06a9\u0631\u062f\u0646 \u0633\u0648\u06af\u06cc\u0631\u06cc\u200c\u0647\u0627\u06cc \u0627\u0633\u062a\u0642\u0631\u0627\u06cc\u06cc \u062e\u0627\u0635\u06cc \u0628\u0647 \u0645\u062f\u0644 \u0627\u0639\u0645\u0627\u0644 \u0646\u0634\u062f. \u0647\u062f\u0641 \u0627\u06cc\u0646 \u0628\u0648\u062f \u06a9\u0647 \u0635\u0631\u0641\u0627\u064b \u062a\u0623\u062b\u06cc\u0631 \u0627\u0641\u0632\u0627\u06cc\u0634 \u062d\u062c\u0645 \u062f\u0627\u062f\u0647\u200c\u0647\u0627\u06cc \u0622\u0645\u0648\u0632\u0634\u06cc \u0628\u0631 \u0639\u0645\u0644\u06a9\u0631\u062f \u0645\u062f\u0644 \u0627\u0646\u062f\u0627\u0632\u0647\u200c\u06af\u06cc\u0631\u06cc \u0634\u0648\u062f. \u0627\u06cc\u0646 \u0631\u0648\u06cc\u06a9\u0631\u062f\u060c \u0627\u062b\u0631\u0628\u062e\u0634\u06cc \u062f\u0627\u062f\u0647\u200c\u0647\u0627\u06cc \u0639\u0638\u06cc\u0645 \u0631\u0627 \u0628\u0647 \u0634\u06a9\u0644\u06cc \u0634\u0641\u0627\u0641 \u0648 \u0628\u062f\u0648\u0646 \u062f\u062e\u0627\u0644\u062a \u0639\u0648\u0627\u0645\u0644 \u062c\u0627\u0646\u0628\u06cc \u062a\u0623\u06cc\u06cc\u062f \u0645\u06cc\u200c\u06a9\u0646\u062f.<\/p>\n<\/p><\/div>\n<div class=\"section-box\">\n<h2>\u06cc\u0627\u0641\u062a\u0647\u200c\u0647\u0627\u06cc \u06a9\u0644\u06cc\u062f\u06cc<\/h2>\n<p>\u06cc\u0627\u0641\u062a\u0647\u200c\u0647\u0627\u06cc \u0627\u06cc\u0646 \u062a\u062d\u0642\u06cc\u0642\u060c \u067e\u06cc\u0627\u0645\u062f\u0647\u0627\u06cc \u0639\u0645\u06cc\u0642\u06cc \u0628\u0631\u0627\u06cc \u0622\u06cc\u0646\u062f\u0647 \u06cc\u0627\u062f\u06af\u06cc\u0631\u06cc \u0639\u0645\u06cc\u0642 \u062f\u0631 \u0634\u06cc\u0645\u06cc \u06a9\u0648\u0627\u0646\u062a\u0648\u0645\u06cc \u062f\u0627\u0631\u062f \u0648 \u0634\u06a9\u0627\u0641 \u0628\u06cc\u0646 \u0627\u06cc\u0646 \u062d\u0648\u0632\u0647 \u0648 \u0633\u0627\u06cc\u0631 \u062d\u0648\u0632\u0647\u200c\u0647\u0627\u06cc \u0645\u0648\u0641\u0642 \u06cc\u0627\u062f\u06af\u06cc\u0631\u06cc \u0639\u0645\u06cc\u0642 \u0631\u0627 \u067e\u0631 \u0645\u06cc\u200c\u06a9\u0646\u062f.<\/p>\n<ul>\n<li>\n<p><span class=\"highlight\">\u062a\u0648\u0644\u06cc\u062f \u0645\u062c\u0645\u0648\u0639\u0647 \u062f\u0627\u062f\u0647 QM1B:<\/span> \u0645\u0647\u0645\u062a\u0631\u06cc\u0646 \u0648 \u0627\u0633\u0627\u0633\u06cc\u200c\u062a\u0631\u06cc\u0646 \u06cc\u0627\u0641\u062a\u0647\u060c \u0645\u0648\u0641\u0642\u06cc\u062a \u062f\u0631 \u0627\u06cc\u062c\u0627\u062f \u0645\u062c\u0645\u0648\u0639\u0647 \u062f\u0627\u062f\u0647 QM1B \u0627\u0633\u062a \u06a9\u0647 \u0634\u0627\u0645\u0644 \u06cc\u06a9 \u0645\u06cc\u0644\u06cc\u0627\u0631\u062f \u0646\u0645\u0648\u0646\u0647 \u0622\u0645\u0648\u0632\u0634\u06cc DFT \u0628\u0631\u0627\u06cc \u0645\u0648\u0644\u06a9\u0648\u0644\u200c\u0647\u0627\u06cc\u06cc \u0628\u0627 \u06f9 \u062a\u0627 \u06f1\u06f1 \u0627\u062a\u0645 \u0633\u0646\u06af\u06cc\u0646 \u0645\u06cc\u200c\u0634\u0648\u062f. \u0627\u06cc\u0646 \u0627\u0648\u0644\u06cc\u0646 \u0628\u0627\u0631 \u0627\u0633\u062a \u06a9\u0647 \u0645\u062c\u0645\u0648\u0639\u0647 \u062f\u0627\u062f\u0647\u200c\u0627\u06cc \u0628\u0627 \u0627\u06cc\u0646 \u0645\u0642\u06cc\u0627\u0633 \u062f\u0631 \u0634\u06cc\u0645\u06cc \u06a9\u0648\u0627\u0646\u062a\u0648\u0645\u06cc \u062a\u0648\u0644\u06cc\u062f \u0645\u06cc\u200c\u0634\u0648\u062f \u0648 \u0628\u0647 \u0637\u0648\u0631 \u0645\u0633\u062a\u0642\u06cc\u0645 \u0686\u0627\u0644\u0634 &#8220;\u0645\u062c\u0645\u0648\u0639\u0647 \u062f\u0627\u062f\u0647\u200c\u0647\u0627\u06cc \u06a9\u0648\u0686\u06a9&#8221; \u0631\u0627 \u06a9\u0647 \u0645\u0627\u0646\u0639 \u0627\u0635\u0644\u06cc \u067e\u06cc\u0634\u0631\u0641\u062a \u0628\u0648\u062f\u0647\u060c \u0647\u062f\u0641 \u0642\u0631\u0627\u0631 \u0645\u06cc\u200c\u062f\u0647\u062f.<\/p>\n<\/li>\n<li>\n<p><span class=\"highlight\">\u0627\u062b\u0628\u0627\u062a \u06a9\u0627\u0631\u0627\u06cc\u06cc PySCF$_{text{IPU}}$:<\/span> \u0627\u06cc\u0646 \u067e\u0698\u0648\u0647\u0634 \u0628\u0647 \u0648\u0636\u0648\u062d \u0646\u0634\u0627\u0646 \u0645\u06cc\u200c\u062f\u0647\u062f \u06a9\u0647 \u0627\u0633\u062a\u0641\u0627\u062f\u0647 \u0627\u0632 \u0648\u0627\u062d\u062f\u0647\u0627\u06cc \u067e\u0631\u062f\u0627\u0632\u0634 \u0647\u0648\u0634\u0645\u0646\u062f (IPUs) \u0648 \u0627\u0628\u0632\u0627\u0631 PySCF$_{text{IPU}}$\u060c \u06cc\u06a9 \u0631\u0648\u0634 \u0639\u0645\u0644\u06cc \u0648 \u06a9\u0627\u0631\u0622\u0645\u062f \u0628\u0631\u0627\u06cc \u062a\u0633\u0631\u06cc\u0639 \u0645\u062d\u0627\u0633\u0628\u0627\u062a \u067e\u0631\u0647\u0632\u06cc\u0646\u0647 DFT \u0627\u0633\u062a. \u0627\u06cc\u0646 \u0627\u0628\u0632\u0627\u0631 \u0646\u0647 \u062a\u0646\u0647\u0627 \u0627\u0645\u06a9\u0627\u0646 \u062a\u0648\u0644\u06cc\u062f \u062f\u0627\u062f\u0647 \u062f\u0631 \u0645\u0642\u06cc\u0627\u0633 \u0628\u06cc\u200c\u0633\u0627\u0628\u0642\u0647 \u0631\u0627 \u0641\u0631\u0627\u0647\u0645 \u0645\u06cc\u200c\u06a9\u0646\u062f\u060c \u0628\u0644\u06a9\u0647 \u067e\u062a\u0627\u0646\u0633\u06cc\u0644 \u0633\u062e\u062a\u200c\u0627\u0641\u0632\u0627\u0631\u0647\u0627\u06cc \u0634\u062a\u0627\u0628\u200c\u06cc\u0627\u0641\u062a\u0647 \u0631\u0627 \u0628\u0631\u0627\u06cc \u0645\u062d\u0627\u0633\u0628\u0627\u062a \u0639\u0644\u0645\u06cc \u0633\u0646\u06af\u06cc\u0646 \u0628\u0631\u062c\u0633\u062a\u0647 \u0645\u06cc\u200c\u0633\u0627\u0632\u062f.<\/p>\n<\/li>\n<li>\n<p><span class=\"highlight\">\u0628\u0647\u0628\u0648\u062f \u0639\u0645\u0644\u06a9\u0631\u062f \u0645\u062f\u0644 \u0628\u0627 \u0627\u0641\u0632\u0627\u06cc\u0634 \u0635\u0631\u0641 \u062d\u062c\u0645 \u062f\u0627\u062f\u0647:<\/span> \u06cc\u06a9\u06cc \u0627\u0632 \u062d\u06cc\u0627\u062a\u06cc\u200c\u062a\u0631\u06cc\u0646 \u06cc\u0627\u0641\u062a\u0647\u200c\u0647\u0627\u060c \u0627\u062b\u0628\u0627\u062a \u0627\u06cc\u0646 \u0645\u0641\u0647\u0648\u0645 \u0627\u0633\u062a \u06a9\u0647 \u06cc\u06a9 \u0634\u0628\u06a9\u0647 \u0639\u0635\u0628\u06cc \u067e\u0627\u06cc\u0647 (SchNet 9M) \u0645\u06cc\u200c\u062a\u0648\u0627\u0646\u062f \u0639\u0645\u0644\u06a9\u0631\u062f \u062e\u0648\u062f \u0631\u0627 \u0628\u0647 \u0637\u0648\u0631 \u0642\u0627\u0628\u0644 \u062a\u0648\u062c\u0647\u06cc \u0628\u0647\u0628\u0648\u062f \u0628\u062e\u0634\u062f\u060c \u0635\u0631\u0641\u0627\u064b \u0628\u0627 \u0627\u0641\u0632\u0627\u06cc\u0634 \u0645\u0642\u062f\u0627\u0631 \u062f\u0627\u062f\u0647\u200c\u0647\u0627\u06cc \u0622\u0645\u0648\u0632\u0634\u06cc. \u0627\u06cc\u0646 \u0628\u0647\u0628\u0648\u062f \u0639\u0645\u0644\u06a9\u0631\u062f <span class=\"highlight\">\u0628\u062f\u0648\u0646 \u0646\u06cc\u0627\u0632 \u0628\u0647 \u0627\u0636\u0627\u0641\u0647 \u06a9\u0631\u062f\u0646 \u0647\u06cc\u0686\u06af\u0648\u0646\u0647 \u0633\u0648\u06af\u06cc\u0631\u06cc \u0627\u0633\u062a\u0642\u0631\u0627\u06cc\u06cc \u06cc\u0627 \u062a\u063a\u06cc\u06cc\u0631 \u062f\u0631 \u0645\u0639\u0645\u0627\u0631\u06cc \u0645\u062f\u0644<\/span> \u062d\u0627\u0635\u0644 \u0634\u062f. \u0627\u06cc\u0646 \u0646\u062a\u06cc\u062c\u0647 \u062a\u0623\u06cc\u06cc\u062f \u0645\u06cc\u200c\u06a9\u0646\u062f \u06a9\u0647 \u0647\u0645\u0627\u0646\u0646\u062f \u062d\u0648\u0632\u0647\u200c\u0647\u0627\u06cc \u0628\u06cc\u0646\u0627\u06cc\u06cc \u06a9\u0627\u0645\u067e\u06cc\u0648\u062a\u0631 \u0648 \u067e\u0631\u062f\u0627\u0632\u0634 \u0632\u0628\u0627\u0646 \u0637\u0628\u06cc\u0639\u06cc\u060c \u062d\u062c\u0645 \u062f\u0627\u062f\u0647\u200c\u0647\u0627 \u06cc\u06a9 \u0641\u0627\u06a9\u062a\u0648\u0631 \u06a9\u0644\u06cc\u062f\u06cc \u0628\u0631\u0627\u06cc \u062f\u0633\u062a\u06cc\u0627\u0628\u06cc \u0628\u0647 \u0645\u062f\u0644\u200c\u0647\u0627\u06cc \u06cc\u0627\u062f\u06af\u06cc\u0631\u06cc \u0639\u0645\u06cc\u0642 \u0642\u0648\u06cc\u200c\u062a\u0631 \u0648 \u062a\u0639\u0645\u06cc\u0645\u200c\u067e\u0630\u06cc\u0631\u062a\u0631 \u062f\u0631 \u0634\u06cc\u0645\u06cc \u06a9\u0648\u0627\u0646\u062a\u0648\u0645\u06cc \u0627\u0633\u062a.<\/p>\n<p>\u0628\u0647 \u0639\u0646\u0648\u0627\u0646 \u0645\u062b\u0627\u0644\u060c \u062f\u0631 \u06af\u0630\u0634\u062a\u0647\u060c \u0645\u062d\u0642\u0642\u0627\u0646 \u0628\u0631\u0627\u06cc \u0628\u0647\u0628\u0648\u062f \u0639\u0645\u0644\u06a9\u0631\u062f \u0645\u062f\u0644\u200c\u0647\u0627\u06cc \u062e\u0648\u062f \u062f\u0631 \u0634\u06cc\u0645\u06cc \u06a9\u0648\u0627\u0646\u062a\u0648\u0645\u06cc\u060c \u0639\u0645\u062f\u062a\u0627\u064b \u0628\u0631 \u062a\u0648\u0633\u0639\u0647 \u0645\u0639\u0645\u0627\u0631\u06cc\u200c\u0647\u0627\u06cc \u067e\u06cc\u0686\u06cc\u062f\u0647\u200c\u062a\u0631\u060c \u0645\u0639\u0631\u0641\u06cc inductive biases (\u0645\u0627\u0646\u0646\u062f \u06af\u0646\u062c\u0627\u0646\u062f\u0646 \u0641\u06cc\u0632\u06cc\u06a9 \u0627\u0648\u0644\u06cc\u0647 \u062f\u0631 \u0637\u0631\u0627\u062d\u06cc \u0634\u0628\u06a9\u0647) \u06cc\u0627 \u0627\u0633\u062a\u0641\u0627\u062f\u0647 \u0627\u0632 \u0631\u0648\u0634\u200c\u0647\u0627\u06cc \u062f\u0627\u062f\u0647\u200c\u0627\u0641\u0632\u0627\u06cc\u06cc \u0645\u062d\u062f\u0648\u062f \u0645\u062a\u0645\u0631\u06a9\u0632 \u0628\u0648\u062f\u0646\u062f. \u0627\u06cc\u0646 \u06cc\u0627\u0641\u062a\u0647 \u0646\u0634\u0627\u0646 \u0645\u06cc\u200c\u062f\u0647\u062f \u06a9\u0647 \u0631\u0627\u0647\u06cc \u0633\u0627\u062f\u0647\u200c\u062a\u0631 \u0648 \u0642\u062f\u0631\u062a\u0645\u0646\u062f\u062a\u0631 \u0646\u06cc\u0632 \u0648\u062c\u0648\u062f \u062f\u0627\u0631\u062f: <span class=\"highlight\">\u0641\u0642\u0637 \u062f\u0627\u062f\u0647\u200c\u0647\u0627\u06cc \u0628\u06cc\u0634\u062a\u0631!<\/span><\/p>\n<\/li>\n<li>\n<p><span class=\"highlight\">\u062a\u0634\u0648\u06cc\u0642 \u0628\u0647 \u062a\u062d\u0642\u06cc\u0642\u0627\u062a \u0622\u06cc\u0646\u062f\u0647 \u0648 \u0645\u0633\u0626\u0648\u0644\u06cc\u062a\u200c\u067e\u0630\u06cc\u0631\u06cc:<\/span> \u0646\u0648\u06cc\u0633\u0646\u062f\u06af\u0627\u0646 \u0628\u0647 \u0635\u0631\u0627\u062d\u062a \u0645\u062d\u062f\u0648\u062f\u06cc\u062a\u200c\u0647\u0627\u06cc QM1B\u060c \u0628\u0647 \u0648\u06cc\u0698\u0647 &#8220;\u0648\u0636\u0648\u062d \u067e\u0627\u06cc\u06cc\u0646&#8221; \u06af\u0632\u06cc\u0646\u0647\u200c\u0647\u0627\u06cc DFT \u0627\u0633\u062a\u0641\u0627\u062f\u0647 \u0634\u062f\u0647 \u0631\u0627 \u0645\u0634\u062e\u0635 \u0645\u06cc\u200c\u06a9\u0646\u0646\u062f. \u0627\u06cc\u0646 \u0627\u0645\u0631 \u0646\u0647 \u062a\u0646\u0647\u0627 \u06cc\u06a9 \u0639\u0645\u0644 \u0645\u0633\u0626\u0648\u0644\u0627\u0646\u0647 \u0628\u0631\u0627\u06cc \u0631\u0627\u0647\u0646\u0645\u0627\u06cc\u06cc \u0645\u062d\u0642\u0642\u0627\u0646 \u062f\u0631 \u0645\u0648\u0631\u062f \u0627\u0633\u062a\u0641\u0627\u062f\u0647 \u0627\u0632 \u0645\u062c\u0645\u0648\u0639\u0647 \u062f\u0627\u062f\u0647 \u0627\u0633\u062a\u060c \u0628\u0644\u06a9\u0647 \u0627\u0646\u06af\u06cc\u0632\u0647\u200c\u0627\u06cc \u0642\u0648\u06cc \u0628\u0631\u0627\u06cc \u062a\u0648\u0633\u0639\u0647 \u0645\u062c\u0645\u0648\u0639\u0647 \u062f\u0627\u062f\u0647\u200c\u0647\u0627\u06cc \u062d\u062a\u06cc \u0628\u0632\u0631\u06af\u200c\u062a\u0631 \u0648 <span class=\"highlight\">\u062f\u0642\u06cc\u0642\u200c\u062a\u0631<\/span> \u062f\u0631 \u0622\u06cc\u0646\u062f\u0647 \u0641\u0631\u0627\u0647\u0645 \u0645\u06cc\u200c\u0622\u0648\u0631\u062f. \u0627\u06cc\u0646 \u06cc\u0627\u0641\u062a\u0647 \u0646\u0634\u0627\u0646 \u0645\u06cc\u200c\u062f\u0647\u062f \u06a9\u0647 \u062d\u062a\u06cc \u0628\u0627 \u0627\u06cc\u0646 \u0645\u062d\u062f\u0648\u062f\u06cc\u062a\u200c\u0647\u0627\u060c \u062d\u062c\u0645 \u062f\u0627\u062f\u0647 \u0628\u0647 \u062a\u0646\u0647\u0627\u06cc\u06cc \u0645\u06cc\u200c\u062a\u0648\u0627\u0646\u062f \u0639\u0627\u0645\u0644 \u062a\u062d\u0648\u0644 \u0628\u0627\u0634\u062f \u0648 \u0628\u0627 \u062f\u0627\u062f\u0647\u200c\u0647\u0627\u06cc \u062f\u0642\u06cc\u0642\u200c\u062a\u0631\u060c \u0646\u062a\u0627\u06cc\u062c \u0634\u06af\u0641\u062a\u200c\u0627\u0646\u06af\u06cc\u0632\u062a\u0631\u06cc \u0627\u0646\u062a\u0638\u0627\u0631 \u0645\u06cc\u200c\u0631\u0648\u062f.<\/p>\n<\/li>\n<\/ul><\/div>\n<div class=\"section-box\">\n<h2>\u06a9\u0627\u0631\u0628\u0631\u062f\u0647\u0627 \u0648 \u062f\u0633\u062a\u0627\u0648\u0631\u062f\u0647\u0627<\/h2>\n<p>\u0627\u06cc\u0646 \u062a\u062d\u0642\u06cc\u0642 \u0646\u0647 \u062a\u0646\u0647\u0627 \u06cc\u06a9 \u062f\u0633\u062a\u0627\u0648\u0631\u062f \u0641\u0646\u06cc \u062f\u0631 \u062a\u0648\u0644\u06cc\u062f \u062f\u0627\u062f\u0647 \u0627\u0633\u062a\u060c \u0628\u0644\u06a9\u0647 \u067e\u06cc\u0627\u0645\u062f\u0647\u0627\u06cc \u0639\u0645\u0644\u06cc \u06af\u0633\u062a\u0631\u062f\u0647\u200c\u0627\u06cc \u0628\u0631\u0627\u06cc \u062d\u0648\u0632\u0647\u200c\u0647\u0627\u06cc \u0639\u0644\u0645\u06cc \u0645\u062e\u062a\u0644\u0641 \u062f\u0627\u0631\u062f:<\/p>\n<ul>\n<li>\n<p><span class=\"highlight\">\u0634\u062a\u0627\u0628\u200c\u062f\u0647\u06cc \u0628\u0647 \u0637\u0631\u0627\u062d\u06cc \u0648 \u06a9\u0634\u0641 \u062f\u0627\u0631\u0648:<\/span> \u0628\u0627 \u062f\u0633\u062a\u0631\u0633\u06cc \u0628\u0647 \u06cc\u06a9 \u0645\u06cc\u0644\u06cc\u0627\u0631\u062f \u0646\u0645\u0648\u0646\u0647 \u0645\u0648\u0644\u06a9\u0648\u0644\u06cc \u0648 \u0648\u06cc\u0698\u06af\u06cc\u200c\u0647\u0627\u06cc \u06a9\u0648\u0627\u0646\u062a\u0648\u0645\u06cc \u0622\u0646\u200c\u0647\u0627\u060c \u0645\u062f\u0644\u200c\u0647\u0627\u06cc \u06cc\u0627\u062f\u06af\u06cc\u0631\u06cc \u0639\u0645\u06cc\u0642 \u0645\u06cc\u200c\u062a\u0648\u0627\u0646\u0646\u062f \u0628\u0627 \u062f\u0642\u062a \u0628\u0633\u06cc\u0627\u0631 \u0628\u0627\u0644\u0627\u062a\u0631\u06cc \u0627\u062b\u0631\u0627\u062a \u0628\u06cc\u0648\u0644\u0648\u0698\u06cc\u06a9\u06cc \u0645\u0648\u0644\u06a9\u0648\u0644\u200c\u0647\u0627 \u0631\u0627 \u067e\u06cc\u0634\u200c\u0628\u06cc\u0646\u06cc \u06a9\u0646\u0646\u062f. \u0627\u06cc\u0646 \u0627\u0645\u0631 \u0645\u06cc\u200c\u062a\u0648\u0627\u0646\u062f \u0641\u0631\u0622\u06cc\u0646\u062f \u067e\u0631\u0647\u0632\u06cc\u0646\u0647 \u0648 \u0632\u0645\u0627\u0646\u200c\u0628\u0631 \u06a9\u0634\u0641 \u062f\u0627\u0631\u0648 \u0631\u0627 \u0628\u0647 \u0634\u062f\u062a \u062a\u0633\u0631\u06cc\u0639 \u0628\u062e\u0634\u062f\u060c \u0627\u0632 \u0634\u0646\u0627\u0633\u0627\u06cc\u06cc \u0645\u0648\u0644\u06a9\u0648\u0644\u200c\u0647\u0627\u06cc \u067e\u06cc\u0634\u0631\u0648 (lead molecules) \u06af\u0631\u0641\u062a\u0647 \u062a\u0627 \u0628\u0647\u06cc\u0646\u0647\u200c\u0633\u0627\u0632\u06cc \u0622\u0646\u200c\u0647\u0627.<\/p>\n<p>\u0628\u0631\u0627\u06cc \u0645\u062b\u0627\u0644\u060c \u0645\u06cc\u200c\u062a\u0648\u0627\u0646 \u0645\u062f\u0644\u200c\u0647\u0627\u06cc\u06cc \u0631\u0627 \u0622\u0645\u0648\u0632\u0634 \u062f\u0627\u062f \u06a9\u0647 \u0642\u0627\u062f\u0631 \u0628\u0647 \u067e\u06cc\u0634\u200c\u0628\u06cc\u0646\u06cc \u0633\u0631\u06cc\u0639 <span class=\"highlight\">\u0645\u06cc\u0644 \u062a\u0631\u06a9\u06cc\u0628\u06cc \u0644\u06cc\u06af\u0627\u0646\u062f-\u06af\u06cc\u0631\u0646\u062f\u0647<\/span> \u06cc\u0627 <span class=\"highlight\">\u0633\u0645\u06cc\u062a \u0645\u0648\u0644\u06a9\u0648\u0644\u200c\u0647\u0627<\/span> \u0628\u0627\u0634\u0646\u062f\u060c \u0628\u062f\u0648\u0646 \u0646\u06cc\u0627\u0632 \u0628\u0647 \u0627\u0646\u062c\u0627\u0645 \u0622\u0632\u0645\u0627\u06cc\u0634\u200c\u0647\u0627\u06cc \u067e\u0631\u0647\u0632\u06cc\u0646\u0647 \u0648 \u0632\u0645\u0627\u0646\u200c\u0628\u0631 \u0622\u0632\u0645\u0627\u06cc\u0634\u06af\u0627\u0647\u06cc \u062f\u0631 \u0645\u0631\u0627\u062d\u0644 \u0627\u0648\u0644\u06cc\u0647. \u0627\u06cc\u0646 \u0628\u0647 \u0645\u0639\u0646\u0627\u06cc \u063a\u0631\u0628\u0627\u0644\u06af\u0631\u06cc \u0645\u062c\u0627\u0632\u06cc \u0645\u06cc\u0644\u06cc\u0627\u0631\u062f\u0647\u0627 \u062a\u0631\u06a9\u06cc\u0628 \u0628\u0627\u0644\u0642\u0648\u0647 \u062f\u0631 \u06a9\u0633\u0631\u06cc \u0627\u0632 \u0632\u0645\u0627\u0646 \u0627\u0633\u062a.<\/p>\n<\/li>\n<li>\n<p><span class=\"highlight\">\u06a9\u0634\u0641 \u0648 \u0637\u0631\u0627\u062d\u06cc \u0645\u0648\u0627\u062f \u062c\u062f\u06cc\u062f:<\/span> \u062f\u0631 \u0639\u0644\u0645 \u0645\u0648\u0627\u062f\u060c \u062f\u0631\u06a9 \u062e\u0648\u0627\u0635 \u0627\u0644\u06a9\u062a\u0631\u0648\u0646\u06cc\u06a9\u06cc \u0648 \u0645\u06a9\u0627\u0646\u06cc\u06a9\u06cc \u062f\u0631 \u0633\u0637\u062d \u0645\u0648\u0644\u06a9\u0648\u0644\u06cc \u0628\u0631\u0627\u06cc \u0637\u0631\u0627\u062d\u06cc \u0645\u0648\u0627\u062f \u0628\u0627 \u0648\u06cc\u0698\u06af\u06cc\u200c\u0647\u0627\u06cc \u062e\u0627\u0635 (\u0645\u0627\u0646\u0646\u062f \u0646\u06cc\u0645\u0647\u200c\u0647\u0627\u062f\u06cc\u200c\u0647\u0627\u060c \u0627\u0628\u0631\u0631\u0633\u0627\u0646\u0627\u0647\u0627\u060c \u06a9\u0627\u062a\u0627\u0644\u06cc\u0632\u0648\u0631\u0647\u0627) \u062d\u06cc\u0627\u062a\u06cc \u0627\u0633\u062a. QM1B \u0628\u0647 \u0645\u062d\u0642\u0642\u0627\u0646 \u0627\u06cc\u0646 \u0627\u0645\u06a9\u0627\u0646 \u0631\u0627 \u0645\u06cc\u200c\u062f\u0647\u062f \u06a9\u0647 \u0645\u062f\u0644\u200c\u0647\u0627\u06cc\u06cc \u0628\u0633\u0627\u0632\u0646\u062f \u06a9\u0647 \u062e\u0648\u0627\u0635 \u0645\u0648\u0627\u062f \u0631\u0627 \u0628\u0631 \u0627\u0633\u0627\u0633 \u0633\u0627\u062e\u062a\u0627\u0631 \u0627\u062a\u0645\u06cc \u0622\u0646\u200c\u0647\u0627 \u0628\u0627 \u062f\u0642\u062a \u0628\u06cc\u0634\u062a\u0631\u06cc \u067e\u06cc\u0634\u200c\u0628\u06cc\u0646\u06cc \u06a9\u0646\u0646\u062f\u060c \u06a9\u0647 \u0627\u06cc\u0646 \u0627\u0645\u0631 \u0645\u0646\u062c\u0631 \u0628\u0647 \u06a9\u0634\u0641 \u0633\u0631\u06cc\u0639\u200c\u062a\u0631 \u0645\u0648\u0627\u062f \u0628\u0627 \u06a9\u0627\u0631\u0628\u0631\u062f\u0647\u0627\u06cc \u0646\u0648\u0622\u0648\u0631\u0627\u0646\u0647 \u0645\u06cc\u200c\u0634\u0648\u062f.<\/p>\n<p>\u0628\u0647 \u0639\u0646\u0648\u0627\u0646 \u0645\u062b\u0627\u0644\u060c \u0645\u062f\u0644\u200c\u0647\u0627\u06cc \u0622\u0645\u0648\u0632\u0634\u200c\u062f\u06cc\u062f\u0647 \u0628\u0631 \u0631\u0648\u06cc QM1B \u0645\u06cc\u200c\u062a\u0648\u0627\u0646\u0646\u062f \u0628\u0647 \u067e\u06cc\u0634\u200c\u0628\u06cc\u0646\u06cc <span class=\"highlight\">\u06af\u0627\u0641 \u0646\u0648\u0627\u0631\u06cc (band gap)<\/span> \u062f\u0631 \u0646\u06cc\u0645\u0647\u200c\u0647\u0627\u062f\u06cc\u200c\u0647\u0627 \u06cc\u0627 <span class=\"highlight\">\u062b\u0628\u0627\u062a \u062d\u0631\u0627\u0631\u062a\u06cc<\/span> \u062f\u0631 \u067e\u0644\u06cc\u0645\u0631\u0647\u0627 \u06a9\u0645\u06a9 \u06a9\u0646\u0646\u062f \u0648 \u0628\u0647 \u0627\u06cc\u0646 \u062a\u0631\u062a\u06cc\u0628\u060c \u0641\u0631\u0622\u06cc\u0646\u062f \u0637\u0631\u0627\u062d\u06cc \u0648 \u0633\u0646\u062a\u0632 \u0645\u0648\u0627\u062f \u062c\u062f\u06cc\u062f \u0631\u0627 \u0628\u0647\u06cc\u0646\u0647 \u0633\u0627\u0632\u0646\u062f.<\/p>\n<\/li>\n<li>\n<p><span class=\"highlight\">\u0628\u0647\u06cc\u0646\u0647\u200c\u0633\u0627\u0632\u06cc \u06a9\u0627\u062a\u0627\u0644\u06cc\u0632\u0648\u0631\u0647\u0627 \u0648 \u0648\u0627\u06a9\u0646\u0634\u200c\u0647\u0627\u06cc \u0634\u06cc\u0645\u06cc\u0627\u06cc\u06cc:<\/span> \u06a9\u0627\u062a\u0627\u0644\u06cc\u0632\u0648\u0631\u0647\u0627 \u0646\u0642\u0634 \u0645\u062d\u0648\u0631\u06cc \u062f\u0631 \u0635\u0646\u0627\u06cc\u0639 \u0634\u06cc\u0645\u06cc\u0627\u06cc\u06cc \u0627\u06cc\u0641\u0627 \u0645\u06cc\u200c\u06a9\u0646\u0646\u062f. \u0628\u0627 \u0645\u062f\u0644\u200c\u0647\u0627\u06cc \u06cc\u0627\u062f\u06af\u06cc\u0631\u06cc \u0639\u0645\u06cc\u0642 \u0622\u0645\u0648\u0632\u0634\u200c\u062f\u06cc\u062f\u0647 \u0628\u0631 \u0631\u0648\u06cc QM1B\u060c \u0645\u06cc\u200c\u062a\u0648\u0627\u0646 \u0645\u0633\u06cc\u0631\u0647\u0627\u06cc \u0648\u0627\u06a9\u0646\u0634 \u0631\u0627 \u0628\u0627 \u062f\u0642\u062a \u0628\u06cc\u0634\u062a\u0631\u06cc \u0645\u062f\u0644\u200c\u0633\u0627\u0632\u06cc \u06a9\u0631\u062f \u0648 \u06a9\u0627\u062a\u0627\u0644\u06cc\u0632\u0648\u0631\u0647\u0627\u06cc \u06a9\u0627\u0631\u0622\u0645\u062f\u062a\u0631 \u0648 \u0627\u0646\u062a\u062e\u0627\u0628\u06cc\u200c\u062a\u0631 \u0631\u0627 \u0637\u0631\u0627\u062d\u06cc \u06a9\u0631\u062f. \u0627\u06cc\u0646 \u0627\u0645\u0631 \u0645\u06cc\u200c\u062a\u0648\u0627\u0646\u062f \u0645\u0646\u062c\u0631 \u0628\u0647 \u0641\u0631\u0622\u06cc\u0646\u062f\u0647\u0627\u06cc \u0635\u0646\u0639\u062a\u06cc \u0633\u0628\u0632\u062a\u0631 \u0648 \u0627\u0642\u062a\u0635\u0627\u062f\u06cc\u200c\u062a\u0631 \u0634\u0648\u062f.<\/p>\n<p>\u0645\u062b\u0644\u0627\u064b\u060c \u067e\u06cc\u0634\u200c\u0628\u06cc\u0646\u06cc <span class=\"highlight\">\u0627\u0646\u0631\u0698\u06cc\u200c\u0647\u0627\u06cc \u0641\u0639\u0627\u0644\u200c\u0633\u0627\u0632\u06cc<\/span> \u0648\u0627\u06a9\u0646\u0634\u200c\u0647\u0627\u06cc \u06a9\u0644\u06cc\u062f\u06cc \u06cc\u0627 <span class=\"highlight\">\u0646\u0642\u0627\u0637 \u0628\u0647\u06cc\u0646\u0647 \u0627\u062a\u0635\u0627\u0644<\/span> \u0645\u0648\u0644\u06a9\u0648\u0644\u200c\u0647\u0627 \u0628\u0647 \u0633\u0637\u062d \u06a9\u0627\u062a\u0627\u0644\u06cc\u0632\u0648\u0631\u060c \u0645\u06cc\u200c\u062a\u0648\u0627\u0646\u062f \u0628\u0647 \u0637\u0648\u0631 \u0642\u0627\u0628\u0644 \u062a\u0648\u062c\u0647\u06cc \u0633\u0631\u0639\u062a \u0648 \u0628\u0647\u0631\u0647\u200c\u0648\u0631\u06cc \u0648\u0627\u06a9\u0646\u0634\u200c\u0647\u0627\u06cc \u0634\u06cc\u0645\u06cc\u0627\u06cc\u06cc \u0631\u0627 \u0627\u0641\u0632\u0627\u06cc\u0634 \u062f\u0647\u062f.<\/p>\n<\/li>\n<li>\n<p><span class=\"highlight\">\u062f\u0633\u062a\u0627\u0648\u0631\u062f \u062a\u06a9\u0646\u0648\u0644\u0648\u0698\u06cc\u06a9\u06cc \u062f\u0631 \u0627\u0633\u062a\u0641\u0627\u062f\u0647 \u0627\u0632 IPU\u0647\u0627:<\/span> \u0627\u06cc\u0646 \u0645\u0642\u0627\u0644\u0647 \u0646\u0634\u0627\u0646 \u0645\u06cc\u200c\u062f\u0647\u062f \u06a9\u0647 IPU\u0647\u0627 \u0628\u0647 \u0639\u0646\u0648\u0627\u0646 \u0634\u062a\u0627\u0628\u200c\u062f\u0647\u0646\u062f\u0647\u200c\u0647\u0627\u06cc \u0633\u062e\u062a\u200c\u0627\u0641\u0632\u0627\u0631\u06cc\u060c \u067e\u062a\u0627\u0646\u0633\u06cc\u0644 \u0639\u0638\u06cc\u0645\u06cc \u062f\u0631 \u062d\u0644 \u0645\u0633\u0627\u0626\u0644 \u0645\u062d\u0627\u0633\u0628\u0627\u062a\u06cc \u067e\u06cc\u0686\u06cc\u062f\u0647 \u0634\u06cc\u0645\u06cc \u06a9\u0648\u0627\u0646\u062a\u0648\u0645\u06cc \u062f\u0627\u0631\u0646\u062f. \u0627\u06cc\u0646 \u062f\u0633\u062a\u0627\u0648\u0631\u062f\u060c \u0631\u0627\u0647 \u0631\u0627 \u0628\u0631\u0627\u06cc \u0627\u0633\u062a\u0641\u0627\u062f\u0647 \u06af\u0633\u062a\u0631\u062f\u0647\u200c\u062a\u0631 \u0627\u0632 \u0633\u062e\u062a\u200c\u0627\u0641\u0632\u0627\u0631\u0647\u0627\u06cc \u062a\u062e\u0635\u0635\u06cc \u062f\u0631 \u0645\u062d\u0627\u0633\u0628\u0627\u062a \u0639\u0644\u0645\u06cc \u0628\u0627\u0632 \u0645\u06cc\u200c\u06a9\u0646\u062f \u0648 \u0628\u0647 \u062a\u0648\u0633\u0639\u0647 \u0627\u06a9\u0648\u0633\u06cc\u0633\u062a\u0645\u200c\u0647\u0627\u06cc \u0646\u0631\u0645\u200c\u0627\u0641\u0632\u0627\u0631\u06cc \u0648 \u0633\u062e\u062a\u200c\u0627\u0641\u0632\u0627\u0631\u06cc \u0645\u0631\u062a\u0628\u0637 \u06a9\u0645\u06a9 \u0645\u06cc\u200c\u06a9\u0646\u062f.<\/p>\n<\/li>\n<li>\n<p><span class=\"highlight\">\u0645\u0634\u0627\u0631\u06a9\u062a \u062f\u0631 \u062c\u0627\u0645\u0639\u0647 \u0639\u0644\u0645\u06cc:<\/span> \u0627\u0646\u062a\u0634\u0627\u0631 \u0639\u0645\u0648\u0645\u06cc \u06a9\u062f PySCF$_{text{IPU}}$ \u0648 \u0645\u062c\u0645\u0648\u0639\u0647 \u062f\u0627\u062f\u0647 QM1B \u062f\u0631 GitHub\u060c \u06cc\u06a9 \u062f\u0633\u062a\u0627\u0648\u0631\u062f \u0628\u0632\u0631\u06af \u0628\u0631\u0627\u06cc \u062c\u0627\u0645\u0639\u0647 \u0639\u0644\u0645\u06cc \u0627\u0633\u062a. \u0627\u06cc\u0646 \u06a9\u0627\u0631 \u0628\u0647 \u0633\u0627\u06cc\u0631 \u0645\u062d\u0642\u0642\u0627\u0646 \u0627\u062c\u0627\u0632\u0647 \u0645\u06cc\u200c\u062f\u0647\u062f \u062a\u0627 \u0628\u0631 \u0631\u0648\u06cc \u0627\u06cc\u0646 \u067e\u0627\u06cc\u0647 \u0648 \u0627\u0633\u0627\u0633 \u0628\u0646\u0627 \u06a9\u0646\u0646\u062f\u060c \u062a\u062d\u0642\u06cc\u0642\u0627\u062a \u062e\u0648\u062f \u0631\u0627 \u062a\u06a9\u0631\u0627\u0631 \u06a9\u0646\u0646\u062f \u0648 \u0645\u062f\u0644\u200c\u0647\u0627\u06cc \u06cc\u0627\u062f\u06af\u06cc\u0631\u06cc \u0639\u0645\u06cc\u0642 \u067e\u06cc\u0634\u0631\u0641\u062a\u0647\u200c\u062a\u0631\u06cc \u0631\u0627 \u062a\u0648\u0633\u0639\u0647 \u062f\u0647\u0646\u062f. \u0627\u06cc\u0646 \u0631\u0648\u06cc\u06a9\u0631\u062f \u0645\u0646\u0628\u0639 \u0628\u0627\u0632\u060c \u0647\u0645\u06a9\u0627\u0631\u06cc \u0648 \u0646\u0648\u0622\u0648\u0631\u06cc \u0631\u0627 \u062f\u0631 \u0627\u06cc\u0646 \u0632\u0645\u06cc\u0646\u0647 \u062a\u0633\u0631\u06cc\u0639 \u0645\u06cc\u200c\u0628\u062e\u0634\u062f.<\/p>\n<\/li>\n<\/ul>\n<p>\u0628\u0647 \u0637\u0648\u0631 \u062e\u0644\u0627\u0635\u0647\u060c \u0627\u06cc\u0646 \u062a\u062d\u0642\u06cc\u0642 \u06cc\u06a9 \u067e\u0627\u0631\u0627\u062f\u0627\u06cc\u0645 \u0634\u06cc\u0641\u062a \u0631\u0627 \u062f\u0631 \u0627\u0633\u062a\u0641\u0627\u062f\u0647 \u0627\u0632 \u06cc\u0627\u062f\u06af\u06cc\u0631\u06cc \u0639\u0645\u06cc\u0642 \u0628\u0631\u0627\u06cc \u0634\u06cc\u0645\u06cc \u06a9\u0648\u0627\u0646\u062a\u0648\u0645\u06cc \u0622\u063a\u0627\u0632 \u0645\u06cc\u200c\u06a9\u0646\u062f\u060c \u062c\u0627\u06cc\u06cc \u06a9\u0647 <span class=\"highlight\">\u062f\u0627\u062f\u0647\u200c\u0647\u0627\u06cc \u0639\u0638\u06cc\u0645<\/span> \u0628\u0647 \u062c\u0627\u06cc \u067e\u06cc\u0686\u06cc\u062f\u06af\u06cc \u0645\u062f\u0644\u060c \u0645\u062d\u0631\u06a9 \u0627\u0635\u0644\u06cc \u067e\u06cc\u0634\u0631\u0641\u062a \u0645\u06cc\u200c\u0634\u0648\u0646\u062f.<\/p>\n<\/p><\/div>\n<div class=\"section-box\">\n<h2>\u0646\u062a\u06cc\u062c\u0647\u200c\u06af\u06cc\u0631\u06cc<\/h2>\n<p>\u0645\u0642\u0627\u0644\u0647 &#8220;Generating QM1B with PySCF$_{text{IPU}}$&#8221; \u0646\u0642\u0637\u0647 \u0639\u0637\u0641\u06cc \u062f\u0631 \u062d\u0648\u0632\u0647 \u0634\u06cc\u0645\u06cc \u06a9\u0648\u0627\u0646\u062a\u0648\u0645\u06cc \u0648 \u06cc\u0627\u062f\u06af\u06cc\u0631\u06cc \u0645\u0627\u0634\u06cc\u0646 \u0645\u062d\u0633\u0648\u0628 \u0645\u06cc\u200c\u0634\u0648\u062f. \u0627\u06cc\u0646 \u067e\u0698\u0648\u0647\u0634\u060c \u0628\u0627 \u0645\u0648\u0641\u0642\u06cc\u062a \u0628\u0647 \u0686\u0627\u0644\u0634 \u0627\u0635\u0644\u06cc \u0645\u0642\u06cc\u0627\u0633\u200c\u067e\u0630\u06cc\u0631\u06cc \u062f\u0627\u062f\u0647\u200c\u0647\u0627 \u062f\u0631 \u0634\u06cc\u0645\u06cc \u06a9\u0648\u0627\u0646\u062a\u0648\u0645\u06cc \u067e\u0631\u062f\u0627\u062e\u062a\u0647 \u0648 \u0631\u0627\u0647 \u062d\u0644\u06cc \u0639\u0645\u0644\u06cc \u0648 \u0642\u062f\u0631\u062a\u0645\u0646\u062f \u0627\u0631\u0627\u0626\u0647 \u062f\u0627\u062f\u0647 \u0627\u0633\u062a. \u0645\u0639\u0631\u0641\u06cc PySCF$_{text{IPU}}$ \u0648 \u062a\u0648\u0644\u06cc\u062f \u0645\u062c\u0645\u0648\u0639\u0647 \u062f\u0627\u062f\u0647 \u0628\u06cc\u200c\u0646\u0638\u06cc\u0631 QM1B\u060c \u06a9\u0647 \u062d\u0627\u0648\u06cc \u06cc\u06a9 \u0645\u06cc\u0644\u06cc\u0627\u0631\u062f \u0646\u0645\u0648\u0646\u0647 \u0622\u0645\u0648\u0632\u0634\u06cc \u0627\u0633\u062a\u060c \u06cc\u06a9 \u062f\u0633\u062a\u0627\u0648\u0631\u062f \u0641\u0646\u06cc \u0648 \u0639\u0644\u0645\u06cc \u0628\u0632\u0631\u06af \u0628\u0647 \u0634\u0645\u0627\u0631 \u0645\u06cc\u200c\u0631\u0648\u062f.<\/p>\n<p>\u06cc\u0627\u0641\u062a\u0647\u200c\u0647\u0627\u06cc \u06a9\u0644\u06cc\u062f\u06cc \u062a\u062d\u0642\u06cc\u0642 \u0628\u0647 \u0648\u0636\u0648\u062d \u0646\u0634\u0627\u0646 \u0645\u06cc\u200c\u062f\u0647\u062f \u06a9\u0647 \u0627\u0641\u0632\u0627\u06cc\u0634 \u0686\u0634\u0645\u06af\u06cc\u0631 \u062f\u0631 \u062d\u062c\u0645 \u062f\u0627\u062f\u0647\u200c\u0647\u0627\u06cc \u0622\u0645\u0648\u0632\u0634\u06cc\u060c \u062d\u062a\u06cc \u0628\u0627 \u06cc\u06a9 \u0634\u0628\u06a9\u0647 \u0639\u0635\u0628\u06cc \u067e\u0627\u06cc\u0647\u060c \u0645\u06cc\u200c\u062a\u0648\u0627\u0646\u062f \u0645\u0646\u062c\u0631 \u0628\u0647 \u0628\u0647\u0628\u0648\u062f \u0642\u0627\u0628\u0644 \u062a\u0648\u062c\u0647\u06cc \u062f\u0631 \u0639\u0645\u0644\u06a9\u0631\u062f \u0645\u062f\u0644 \u0634\u0648\u062f. \u0627\u06cc\u0646 \u0646\u062a\u06cc\u062c\u0647\u060c \u0641\u0631\u0636\u06cc\u0647\u200c\u0627\u06cc \u0631\u0627 \u06a9\u0647 \u062f\u0631 \u0633\u0627\u06cc\u0631 \u062d\u0648\u0632\u0647\u200c\u0647\u0627\u06cc \u06cc\u0627\u062f\u06af\u06cc\u0631\u06cc \u0639\u0645\u06cc\u0642 \u0627\u062b\u0628\u0627\u062a \u0634\u062f\u0647 \u0627\u0633\u062a\u060c \u0628\u0647 \u0642\u0644\u0645\u0631\u0648 \u0634\u06cc\u0645\u06cc \u06a9\u0648\u0627\u0646\u062a\u0648\u0645\u06cc \u0646\u06cc\u0632 \u062a\u0639\u0645\u06cc\u0645 \u0645\u06cc\u200c\u062f\u0647\u062f: <span class=\"highlight\">\u062f\u0627\u062f\u0647\u200c\u0647\u0627\u06cc \u0628\u06cc\u0634\u062a\u0631\u060c \u0628\u0647 \u0645\u0639\u0646\u0627\u06cc \u0645\u062f\u0644\u200c\u0647\u0627\u06cc \u0628\u0647\u062a\u0631 \u0647\u0633\u062a\u0646\u062f<\/span>. \u0627\u06cc\u0646 \u0627\u0645\u0631\u060c \u0627\u0641\u0642\u200c\u0647\u0627\u06cc \u062c\u062f\u06cc\u062f\u06cc \u0631\u0627 \u0628\u0631\u0627\u06cc \u062a\u0648\u0633\u0639\u0647 \u0645\u062f\u0644\u200c\u0647\u0627\u06cc \u06cc\u0627\u062f\u06af\u06cc\u0631\u06cc \u0639\u0645\u06cc\u0642 \u0642\u062f\u0631\u062a\u0645\u0646\u062f\u062a\u0631 \u0648 \u062f\u0642\u06cc\u0642\u200c\u062a\u0631 \u0628\u0631\u0627\u06cc \u067e\u06cc\u0634\u200c\u0628\u06cc\u0646\u06cc \u062e\u0648\u0627\u0635 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